smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	637505	VSZLIJDOXUDDSR-KRWDZBQOSA-N	460.342	5.245	30	50	JKEA	
CCOc1ccc(CC(=O)C2=C(Nc3ccc(OC)cc3)CC(C)(C)CC2=O)cc1OCC	1080646	QOFCKUJLSBBXTA-UHFFFAOYSA-N	451.563	5.360	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	8440132	RVSVIMCBUBREHN-JIPXPUAJSA-N	465.553	5.091	30	50	JKEA	
CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O	8448970	COKUYPPUAMGJKY-UHFFFAOYSA-N	491.672	8.044	30	50	JKEA	
C=C(Cl)CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccc(OC)cc1	12038222	TVOVEZVXCJKNFK-UHFFFAOYSA-N	464.978	5.204	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	12311281	ZRAVDOMLVQIBJT-FQEVSTJZSA-N	464.345	5.007	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19762411	ZHHJIELRLNMQFU-FNZWTVRRSA-N	477.004	5.973	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccs2)cc1	25783163	WWUUXIMMSIMKAU-WXTAPIANSA-N	471.582	5.152	30	50	JKEA	
Cc1ccccc1[C@@H](C)c1noc(C2CCN(c3oc(-c4cccc5ccccc45)nc3C#N)CC2)n1	238950810	ZRDCWWIGIGHNQA-HXUWFJFHSA-N	489.579	6.594	30	50	JKEA	
COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	247636537	DVCAFCGULOZKGX-PZZZBDDNSA-N	490.620	5.199	30	50	JKEA	biogenic
C=CCCCCCCCCC[C@@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@]1(O)CCCCCCCCC=C	257359337	ZRMQBHFMJMSPOA-OQOFHLOUSA-N	460.787	8.908	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc3c(c2)OCO3)cc1	861017	JZTMANRDBQZJEA-KCWXNJEJSA-N	475.544	6.535	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2061484	KJOYDTXFNBVFHD-GIGWZHCTSA-N	498.022	6.488	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C	2861724	UTPNGAZIKCGYJU-UHFFFAOYSA-N	485.451	5.672	30	50	JKEA	
CC(C)(C)C1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1	4547724	KMSRZQWUGNAALE-KLCVKJMQSA-N	488.263	7.704	30	50	JKEA	
Cc1cc2c(cc1C)N[C@H](c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2	6492085	UZHAWABIFDOECI-AREMUKBSSA-N	456.590	5.323	30	50	JKEA	
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)c1ccc(Br)cc1	8809576	BXRMKLHSQCSKNS-UHFFFAOYSA-N	497.464	7.148	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)c(Cl)c3)C2)[C@H]1c1ccc(C)cc1	8846361	XQQZSPAWMPYSCO-WTYVLRPYSA-N	491.418	7.222	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc(C)c(C)s1	9275750	XMKNBLMUQGYCBR-IBGZPJMESA-N	454.935	5.205	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	9777940	UILOHAMPATUDDS-IDISGSTGSA-N	476.016	6.496	30	50	JKEA	
O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16183612	NKXSRNSITGTXJL-MDZDMXLPSA-N	478.367	6.733	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)NC1CCCCC1	16426112	RQCAHNSGJCCVIS-UHFFFAOYSA-N	453.917	5.833	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl	19770823	YRQUDJOZVPHPBP-WAIKUNEKSA-N	456.369	5.918	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(C)c3C)c(OC)c2)SC1=S	22257560	KGEOLMCGHBFXEP-XQNSMLJCSA-N	469.628	5.547	30	50	JKEA	
Cc1cc(OCc2cc(C#N)ccc2F)ccc1NC(=O)c1c[nH]cc1-c1ccc2c(c1)OCCO2	2325865560	HLIVYOUZVDREFC-UHFFFAOYSA-N	483.499	5.603	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)c(Cl)c3)C2)[C@@H]1c1cccnc1	718091	RGUVBVAYJBKQDS-QYBDOPJKSA-N	478.379	6.309	30	50	JKEA	
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2	1117655	OHNCWBDWIFNIIT-KRWDZBQOSA-N	463.525	5.491	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	8440599	JMPUIRYWWOXSLF-XMMPIXPASA-N	463.574	5.164	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(CC)sc1SCC	9982653	DTPOVUMPZQHSJW-KOSHJBKYSA-N	481.683	6.347	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	10013516	NPCIEHZMDIKUAQ-PIIWDFAUSA-N	482.555	5.835	30	50	JKEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCC	59044832	GWLHRDJCZUKAAL-UHFFFAOYSA-N	452.788	8.614	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857741707	XFJLKJQWWVLROM-HDZHMUBFSA-N	488.625	5.329	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC	720704	QBFAMPIUGRFWST-OYLFLEFRSA-N	462.571	5.753	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2sc3c(c2c1=O)CCCC3	1896104	VBEBMYBDXJQPTB-UHFFFAOYSA-N	489.666	5.905	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCOC)C2=O)cc1C	2251405	PUSBIBCRHKHRBC-XQNSMLJCSA-N	491.638	5.260	30	50	JKEA	
O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	8443122	IXYSGEYMPRRKMT-UHFFFAOYSA-N	497.322	5.055	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	9600938	XHAWPWKLQFZLOS-UZTOHYMASA-N	489.593	5.633	30	50	JKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1	16713777	UDLWDHGKQHDKAI-SANMLTNESA-N	492.660	5.467	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	19535628	MCVJWFNBRQOJOE-QFIPXVFZSA-N	470.396	6.341	30	50	JKEA	
Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)n1	170601027	CEPNGHGFYWXADQ-RNCAPKPVSA-N	463.691	5.797	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@]432)C1	257349201	MKVNYXUNIOWZTN-IQKGBHCHSA-N	488.709	5.711	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1c(Cl)cccc1Cl	1111621	UPWYHEUCQFZXPF-UHFFFAOYSA-N	498.406	6.282	30	50	JKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	1121831	ZHDRLMOSWKNHPG-UHFFFAOYSA-N	479.631	5.507	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(F)cc1	2771812	DBSAYPQIWNRFFO-BXKMTCNYSA-N	469.940	5.030	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4065031	UKRKJPBKQJBGPZ-IDISGSTGSA-N	475.585	5.407	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9329544	CASFSKVSVAMTRV-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOc2ccc(Cl)cc2)CC1	19857379	UZPCZUDVWGEYID-UHFFFAOYSA-N	474.008	5.084	30	50	JKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OCCC#N)C[C@@H]1O	95644680	JEXMJWGETRFCMK-MSCDRTKFSA-N	469.710	6.643	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253598078	XNZIMRUZBOZIBC-UIQVEMAYSA-N	470.738	7.178	30	50	JKEA	
C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC	2482242	ZWBYTNOGSNZJMX-UHFFFAOYSA-N	486.406	5.456	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3OC(F)F)c2C#N)C1	2791231	CNVHRXTXHYPTEZ-NSHDSACASA-N	483.378	6.387	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C#N)C1	2845089	HXFDFIWYEMYCQR-NSHDSACASA-N	451.817	6.439	30	50	JKEA	
CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1	2871511	RSDQJNNNMCHOBE-SANMLTNESA-N	484.518	5.065	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)c1ccc(OC)cc1	2881314	WLQMXBIHBPDOGB-UHFFFAOYSA-N	459.571	5.488	30	50	JKEA	
CCN(CC)c1ccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)cc1	5351309	ZRZIGZPMURJHOH-UHFFFAOYSA-N	459.597	6.848	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)c(OC)c1	9015050	DRBIKDIZYLAQAV-JOCHJYFZSA-N	494.341	5.249	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccco1	9042260	QLULLKBXOCBXAT-IIMAJNMQSA-N	484.596	6.769	30	50	JKEA	
COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O	9313348	NNPHTJJEJWDYAK-RUZDIDTESA-N	464.562	5.468	30	50	JKEA	
O=C1c2ccccc2/C(=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccccc1	16663424	JXSQNSMXUBYDSU-PCOHFRABSA-N	459.552	5.045	30	50	JKEA	
Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=N\Nc2ccccc2Br)cc1	16667364	HLKQURYQYXEOIP-ROMGYVFFSA-N	479.403	5.721	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	19772460	MTWHQAGVRJHPHU-KCWPFWIISA-N	471.597	5.680	30	50	JKEA	biogenic
COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1	226622916	XPLWTFSJSCXAMC-AFJIDDCJSA-N	466.537	6.455	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)s2)cc1	672594	QEGDCNLTYXOKIF-MYYSRTQBSA-N	481.415	6.499	30	50	JKEA	
CCOc1cc([C@@H]2C3=C(Nc4ccc5ccccc5c42)c2ccccc2C3=O)cc(Br)c1O	2191613	HODUNBDUWGPGSR-QHCPKHFHSA-N	498.376	6.872	30	50	JKEA	
C=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1	2286420	QTUBNCYVKNNYLE-UHFFFAOYSA-N	468.626	5.892	30	50	JKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cccc(OCc2ccccc2)c1	2325792	VMEQAFBUZVPSGB-DHRITJCHSA-N	455.370	6.002	30	50	JKEA	
C=CCn1c(S[C@@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1	2348789	ZULHSSQWDGILCX-HSZRJFAPSA-N	456.527	5.756	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2757641	QVUWQZMXUFMLOL-NSYGIPOTSA-N	479.960	5.384	30	50	JKEA	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)ccc1OC	2859316	PRBHMOJHFZXIAG-UHFFFAOYSA-N	480.634	5.523	30	50	JKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4048060	XGPYNBRLHXTBEX-ONOMSOESSA-N	454.570	6.464	30	50	JKEA	
N#C[C@@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1	4546568	WMXDSMZMGNUBCW-XZOQPEGZSA-N	478.806	8.464	30	50	JKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccs1	8856126	JLYAGVJOKHVVCE-BZQUYTCOSA-N	462.527	5.107	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F	9472391	SIEPGEMHJDOAKI-MHZLTWQESA-N	497.522	6.085	30	50	JKEA	
C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1	12373600	BCHUHYRILVWVGD-UHFFFAOYSA-N	450.970	5.191	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccccc2Cl)c(C)cc1C	13915979	PSHRKTWIIKAETR-RUZDIDTESA-N	465.977	5.677	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccco3)c2c1=O	947657	QIURYQHGTHXCAW-UHFFFAOYSA-N	451.573	5.252	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc(Br)cc2)o1	994270	IVYTWYDQSTVDGF-DEOSSOPVSA-N	463.375	6.931	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C)cc2)cc1OC	1217776	AFPVZZSKVSWGFM-SMSORMJASA-N	482.580	5.933	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(F)cc1	2771811	DBSAYPQIWNRFFO-OSPHWJPCSA-N	469.940	5.030	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S	2831914	HOTUSPFRGXWVDF-WOJGMQOQSA-N	466.411	5.968	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1	11913457	YOWOFWBERVGPCG-UHFFFAOYSA-N	486.974	6.862	30	50	JKEA	
S=C1N[C@H](c2ccco2)N(Cc2ccccc2)C(=S)N1/C(=N/Cc1ccccc1)c1ccco1	22204189	VCGFPAQELTXUEQ-BSSRNLCFSA-N	486.622	5.495	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	22216060	TWSDHBITGJZZPB-LJQANCHMSA-N	472.408	5.148	30	50	JKEA	
O=C(O)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl	95670506	YSPJDMQUTGFRFK-WISUUJSJSA-N	479.884	5.522	30	50	JKEA	in-vitro
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	998684	JYZZRWLIWGIAGZ-WBBHLRKXSA-N	479.624	6.453	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC	1152004	DGBNRVDBPSDMMN-XHCCPWGMSA-N	491.584	5.026	30	50	JKEA	
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1	8385054	NNNVUAZDSDXJEY-GWSQHKCYSA-N	452.433	5.025	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(Br)cn2)cc1	9009674	WEYLYJRUJDUHIR-HXUWFJFHSA-N	499.748	5.289	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cc(C)ccc3C)c(OC)c2)SC1=S	13940240	DXDRYFCMOHXOHT-STZFKDTASA-N	490.046	5.810	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	100734502	FKJYMKUCDUHAMV-OAHLLOKOSA-N	459.270	5.799	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)Oc1ccc(C(=S)N2CCOCC2)cc1	100969945	HDLOIZQDJHDQNN-UHFFFAOYSA-N	461.712	7.081	30	50	JKEA	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533303	FVYCOTAPXWJMBP-JJDJSUDMSA-N	492.635	5.142	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2scc(-c3ccccc3)c2c1=O	628546	ZQSQPSYKPOMXKX-UHFFFAOYSA-N	477.611	5.441	30	50	JKEA	
C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC	2814126	GAQYHRZYPUXEJV-UHFFFAOYSA-N	496.047	6.066	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2Br)c1	8922661	ARZTWOJHQKBHMJ-XYOKQWHBSA-N	497.341	5.590	30	50	JKEA	
CCCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OC)cc1	8995445	RLOZEWQURAXNON-WRONEBCDSA-N	454.570	6.464	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	9045798	LNKFYWNNGPGTIB-MRXNPFEDSA-N	465.383	5.911	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnc5ccccc35)CC(=O)O4)C2=O)c2ccccc21	253410503	NKTCDFMBEUAOSA-RMWBRQFISA-N	472.500	5.784	30	50	JKEA	biogenic
COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458982	OKYRPVOIYOZDOI-RCRUUEGKSA-N	490.559	6.503	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542767	OUPVAETXEDHOEI-DHRITJCHSA-N	474.369	5.542	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1	2542826	YSXLSCPVJUIABE-LQKURTRISA-N	473.985	6.341	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccccc2Br)o1	2770004	IPFOVZVHOYGXCN-HSZRJFAPSA-N	486.362	5.152	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2784324	ZMPXKDDDPQKLDF-IADCTJSHSA-N	495.575	5.376	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1	4081897	FMNJHPVEJVEDJB-QLXKLKPCSA-N	493.376	6.576	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc2ccccc2c1	6191352	SGVBKIQGMPODCK-UHFFFAOYSA-N	469.513	6.585	30	50	JKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cccc4ccccc34)n2)cc1	8397302	QFSXPPLUVUFRMH-LQKURTRISA-N	465.517	5.428	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C	8904735	ORXOIORNLABQLQ-VWLOTQADSA-N	474.532	5.342	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9073488	VBRBWXFQXMVMFX-NRFANRHFSA-N	498.413	5.405	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9861327	WFIYDQIPVCZRIO-DLLPINGYSA-N	486.571	6.603	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N=C3O)cc2OC)c(OC)c1	15800494	DDJYLEVMZPSGHX-STZFKDTASA-N	457.573	5.219	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccccc1Cl	18286277	GUNMMQMLQKUBAC-NDEPHWFRSA-N	471.000	6.726	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770161	UJNVOARVEZIRFW-SETSBSEESA-N	492.619	5.858	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	28654636	ONFPYGOMAADWAT-OXUZYLMNSA-N	468.722	7.566	30	50	JKEA	biogenic,in-vitro
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915880	QCXNNNINRUAKEF-CNUQQJBYSA-N	470.657	6.375	30	50	JKEA	
COc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)o2)cc1OC	2050024980	LNHYHZSKNRZNPB-UHFFFAOYSA-N	469.541	6.758	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O	628512	KSMRZMQNXUONJW-UHFFFAOYSA-N	495.601	5.580	30	50	JKEA	
COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1	1056907	WXSONDFAKQSPNW-QFBILLFUSA-N	487.507	5.226	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2	2882671	PHNUBRQUUDYBNH-NRFANRHFSA-N	459.487	5.488	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O	8430577	NOTYDSSHAUZOLV-LFPIHBKWSA-N	466.990	6.485	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	8916490	SUJHQGFWYVAJHG-MHZLTWQESA-N	491.584	5.074	30	50	JKEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC	9329733	ATSBCOZQTYFMJY-CVKSISIWSA-N	476.558	5.095	30	50	JKEA	
C=CCn1c(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1-c1cccs1	12080461	QNRUYNGKSALCDV-UHFFFAOYSA-N	460.584	5.124	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(F)c(Cl)c1	19841163	RAJZDAVZYYBWFF-UHFFFAOYSA-N	451.929	5.851	30	50	JKEA	
COc1c(Cl)cc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2	820489	LCBNYEDRDKCQMH-IBGZPJMESA-N	452.378	5.558	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1	1129935	AUOOXSVONNLMAC-HFJWLAOPSA-N	475.541	5.246	30	50	JKEA	
CSc1nnc(-c2ccccc2)n1/N=C/c1cc(Br)ccc1OCc1ccccc1	2823811	SRDCJAZMZCADOQ-MFKUBSTISA-N	479.403	5.891	30	50	JKEA	
CC(=O)Nc1ccc(NC2=C(Cl)C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1	2904538	DUSTTXQQCINRKY-UHFFFAOYSA-N	450.536	6.474	30	50	JKEA	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	9016153	PANDNOOORZNPEW-PMERELPUSA-N	479.624	6.138	30	50	JKEA	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1	9310861	KUHSPVRPGCHGBP-MUUNZHRXSA-N	496.680	6.766	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1	12285195	BNPLJGBQUAPUSS-WEMJSJANSA-N	498.579	5.505	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416328	UATFRORLLABSRT-QYBDOPJKSA-N	484.577	5.477	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19881127	HOXDDGUHMYOCCH-WNCULLNHSA-N	450.538	5.187	30	50	JKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	20057741	PPAFRKRGRUIPSH-UHFFFAOYSA-N	478.427	5.859	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253499602	LCYUMJIXWCZITH-DERDYKEJSA-N	468.726	7.934	30	50	JKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]12C	257349323	NKKMYYCCSWYINI-MNGLYLQJSA-N	464.734	8.963	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	1848443807	VATQYYFSJMNJAL-XOFOKKJTSA-N	482.749	7.775	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br	653974	WNLDDETUNLCWFH-UHFFFAOYSA-N	458.396	5.431	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(Br)cc1	844319	FRWBIXHXZYUUFA-NYHFZMIOSA-N	486.793	5.637	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1OC	856557	BIJGBXKJZPATLT-QUGAMOGWSA-N	490.987	6.345	30	50	JKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	1152944	QBYNBOMGDUPGQB-NRFANRHFSA-N	490.581	5.453	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12	1158054	GQRCAIHXAXGVEA-UHFFFAOYSA-N	494.587	6.946	30	50	JKEA	
C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)N(c1ccccc1)C(C)C	2532899	IWJYKNJBRBACET-UHFFFAOYSA-N	470.042	5.572	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2581842	MZGRWAVZOMZXGQ-RPPGKUMJSA-N	492.359	5.681	30	50	JKEA	
CCCOc1cc(Br)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC	2859675	JXKBHUMRMFDTJG-QFIPXVFZSA-N	489.435	5.156	30	50	JKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2	4083975	GNSHTVDEXCMNSE-PUAOIOHZSA-N	468.906	7.338	30	50	JKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccs1)N(C(=O)c1ccccc1)c1ccccc1N2	4171941	LAOJAVFARSXSCB-UZTOHYMASA-N	466.562	6.556	30	50	JKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C=O)[C@@H]3c2cccs2)cc1	9270270	LEYMVTVEFUANLG-XHCCPWGMSA-N	456.611	6.576	30	50	JKEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2c(-c3ccccc3)noc2n1	13641686	UNLHKJVPYHSOBN-KRWDZBQOSA-N	470.598	6.535	30	50	JKEA	
CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(/C=C/c2ccccc2)cc1	22023337	QMERSBWABNWIIY-BYAQJAHUSA-N	469.635	6.851	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccc(Cl)cc2)c1	25695009	UGVXLHJHDIXRMQ-RUZDIDTESA-N	480.004	6.086	30	50	JKEA	
CN(C)[C@@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1cccc(C(F)(F)F)c1	252484003	FLWPQUFVNAUMBV-QFIPXVFZSA-N	450.464	6.100	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	637516	VSZLIJDOXUDDSR-QGZVFWFLSA-N	460.342	5.245	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1	2769615	KFWGZPPBYQDVLT-JOCHJYFZSA-N	461.436	5.018	30	50	JKEA	
N#Cc1c(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)c(C#N)c2nc3ccccc3n2c1N	8442371	FUYUHYOBHQSZMC-UHFFFAOYSA-N	484.346	6.366	30	50	JKEA	
CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9353698	RWLHAFAXMSUQJI-QFIPXVFZSA-N	476.872	5.234	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16247116	PFHWNZCGULLPON-QFIPXVFZSA-N	496.357	5.609	30	50	JKEA	
CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O	2332926176	DJZXCCZVNHDZCQ-AWJXTKIUSA-N	478.585	5.889	30	50	JKEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)c1	952131	XWQVTQNCNHSGAN-SFHVURJKSA-N	484.375	5.009	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1426926	RCGYDYKOPOTUDK-BXKMTCNYSA-N	459.546	5.283	30	50	JKEA	
Cc1sc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)c(C#N)c1-c1ccccc1	6428126	TVJKHPPYNOLDQS-UHFFFAOYSA-N	480.980	7.111	30	50	JKEA	
Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)o1	8614962	RRFFSXKPVFORCG-UHFFFAOYSA-N	474.948	5.674	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccc(Cl)cc2)c1	25695013	UGVXLHJHDIXRMQ-VWLOTQADSA-N	480.004	6.086	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1C)C(Cl)(Cl)Cl	97950812	ZWTWSFUABDTJRV-QHCPKHFHSA-N	477.948	8.311	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950816	VYORWQFMCZOZIX-QHCPKHFHSA-N	493.947	8.011	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O	118918869	NLXAIRBLZJOAOY-IGTNWEPJSA-N	488.510	6.738	30	50	JKEA	biogenic
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	651671	OTPOSBILVPHWGM-OZAJXLCCSA-N	495.398	6.219	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C2=C1CCCC2=O	1156968	DNSLPYAQXDSDRT-UHFFFAOYSA-N	472.541	5.607	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6920432	SUJUOAZFECLBOA-UHFFFAOYSA-N	464.907	13.119	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C(C)(C)C)s2)C2=C(CCCC2=O)N1	15836557	PTSGPZRRSZQUSZ-QHCPKHFHSA-N	488.575	6.671	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(C#N)cc1	18136893	ZMLGDYGIDZKQKD-RBTNQOKQSA-N	451.501	5.618	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	19771468	JKKBXKAROXUOPZ-GKVSMKOHSA-N	481.976	5.282	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1	73220104	GUWHMEMJBCLEBP-WJTDDFOZSA-N	488.753	9.476	30	50	JKEA	biogenic,in-vitro
CCc1cccc([C@@H](C)CC)c1NC(=O)[C@H](C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O	100721912	NGYBPWUWCBBVPM-VBKZILBWSA-N	451.950	5.478	30	50	JKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S	100870843	QWTZMZTVAHCNML-DQRAZIAOSA-N	488.675	5.610	30	50	JKEA	
CCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21	103685503	YWIGIVGUASXDPK-UHFFFAOYSA-N	464.784	11.075	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)c1C#N	1060472	BHWNAIIBWTYFPW-UHFFFAOYSA-N	461.494	5.533	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OCC)cc1	2542968	LKMTVMUERRKEGQ-JVWAILMASA-N	498.004	5.677	30	50	JKEA	
O=C(Oc1ccccc1/C=N/NS(=O)(=O)c1ccccc1)c1sc2ccccc2c1Cl	4229766	XTZMTAPRGQVULC-ZVHZXABRSA-N	470.959	5.086	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928480	UTMSPPGDJZVGCW-HSZRJFAPSA-N	480.699	6.665	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	9353408	YAKRUMJBDUAHQL-NRUKRWIHSA-N	493.651	6.843	30	50	JKEA	
C=CCOc1ccccc1CN1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1	11910325	SRYPDDUBTCJZBL-OFNKIYASSA-N	458.524	5.283	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	15837087	NLXGNPRVEMVKPW-QHCPKHFHSA-N	468.519	6.257	30	50	JKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@@H]3[S@](C)=O)n2)cc1	16276228	WRVNLOJHUUABST-VXBBYSTNSA-N	476.667	5.740	30	50	JKEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccc(Br)cc3)o2)c(Br)c1	16427906	VCLKUZJNDSFUAC-KEBDBYFISA-N	465.101	5.826	30	50	JKEA	
Cc1ccccc1Cn1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21	20418679	JMRKSMBEULSVLU-OGLMXYFKSA-N	459.615	5.608	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccnc1)N(C(=O)c1ccccc1)c1ccccc1N2	22135388	FSCPFMOGHMKCRX-HLADLETHSA-N	471.560	6.296	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	25781660	IGSCUNYSYSRLKY-FQEVSTJZSA-N	472.408	5.148	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c3c2C1	33672909	KAKVKBBSTKMCEK-UVHCEKQDSA-N	468.623	5.704	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCC	238741229	KRXPSEOQLIRGLX-YPKPFQOOSA-N	496.729	7.622	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	717237	FHJGOSHIILEXPP-DEOSSOPVSA-N	475.928	5.158	30	50	JKEA	biogenic,in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccncc2)cc1	853787	PUARWPKLEFMKBM-QDPGVEIFSA-N	480.564	5.195	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1130140	WPYQLUMOVUSOSN-PPHZAIPVSA-N	489.543	5.402	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1	1155735	GWNXJWUWKPZVMT-PPHZAIPVSA-N	473.569	5.248	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1	8744233	RMULGMYOLVKAIX-AREMUKBSSA-N	480.495	5.792	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C	9370823	IWLPRJFUKCPXKW-RUZDIDTESA-N	474.532	5.487	30	50	JKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCSc1ccccc1	9971443	QTKGWJOONALGRX-OAQYLSRUSA-N	455.410	7.078	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1	16293952	AAEZKSQJJOVEJY-NDEPHWFRSA-N	482.555	6.011	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	19203134	MPDGHEJMBKOTSU-SSSFJDJRSA-N	470.694	6.413	30	50	JKEA	endogenous,world
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762650	XNRULAKNJFTCMV-LXFBAYGMSA-N	465.549	5.497	30	50	JKEA	
CC(C)(C)OC(=O)N[C@@H](/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1)Cc1ccccc1	43761409	SRYPCDYIBPQQPA-RUDKWAFVSA-N	456.999	5.997	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1	95681670	HMXSIEIEXLGIET-VKHMYHEASA-N	476.126	5.785	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)c3ccccc3oc2=O)cc1	217657252	IDOKJKIBUMWXTN-JOCHJYFZSA-N	452.547	5.933	30	50	JKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O	245238577	USYILRBKYRYHRW-ATANXXGXSA-N	455.436	6.335	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253500156	YEKUREUPHOHRBM-MXNGKEJESA-N	469.710	7.559	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255251664	ODSSDTBFHAYYMD-JLOLPCQFSA-N	468.766	8.596	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1	689869	WBVDORHSYVXKOL-RUZDIDTESA-N	497.561	6.158	30	50	JKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	781092	RISRGOPCJLNIQE-QUGAMOGWSA-N	478.470	6.414	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1	781218	BQKBXYUIRHQGFH-SSOJOUAXSA-N	489.593	5.415	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	808760	DNJSOFUUTTWBAD-CHAGWJKLSA-N	474.944	6.057	30	50	JKEA	
O=[N+]([O-])c1ccc(S(=O)(=O)N=C(SCc2ccccc2)SCc2ccccc2)cc1	1060532	STOUCLKGQYOHSV-UHFFFAOYSA-N	458.586	5.506	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(Cl)c2)cc1	1202573	VDDCMQWGQJLOEJ-DFBJGRDBSA-N	465.977	5.662	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2757608	LTGXTXHVJKDGOT-XDHUDOTRSA-N	470.396	6.308	30	50	JKEA	
Cc1c(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)ccc([N+](=O)[O-])c1C	2829890	ZJWNSLQOYPTYJI-SSEXGKCCSA-N	492.575	7.934	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	8440558	QVQRKNPQRLWUMP-ZBLYBZFDSA-N	475.585	5.409	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OCC)cc2)CC1	12098413	PAIOIFMMBSNRMA-UHFFFAOYSA-N	483.081	6.188	30	50	JKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@@H]3[S@@](C)=O)n2)cc1	16276224	WRVNLOJHUUABST-PHZRBTHJSA-N	476.667	5.740	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc([N+](=O)[O-])c1O	19794799	DMMXWKBYJTVHEB-WGDIFIGCSA-N	471.513	5.679	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1	19804581	NZJAMLXPJBWZSO-XMMPIXPASA-N	489.930	5.800	30	50	JKEA	
CC/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NS(=O)(=O)c1ccc(C)cc1	22204465	RBQYPGHHCBYNAV-KHLYQPHASA-N	490.581	5.074	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cccs2)s1	59671573	KILCWELZTSEPSB-UHFFFAOYSA-N	484.302	7.672	30	50	JKEA	
CC(=O)c1cnc2c(c1NC1CCC(CN(C)C)CC1)NC(=C1C=C(Cl)C(=O)C(Cl)=C1)C=C2	205186723	WZJUACDPTWDYSI-UHFFFAOYSA-N	487.431	5.337	30	50	JKEA	in-vitro
CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	2062756	VSHISKBQDGDYHX-UHFFFAOYSA-N	476.400	7.092	30	50	JKEA	
C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OCC	2861042	KVPRYXZGVSKCSR-UHFFFAOYSA-N	477.399	5.628	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(OC)cc1	2861538	AZUQYCAJEOXIBX-UHFFFAOYSA-N	477.615	5.302	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416398	AHEPJMKCWGYVDU-XDHUDOTRSA-N	459.546	5.283	30	50	JKEA	
COc1ccccc1/C=N/N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1	16310156	HAOKCFCUFAUFJP-WPWMEQJKSA-N	473.374	6.052	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	19770810	VLTSWXSDSBENGT-AREMUKBSSA-N	475.585	5.094	30	50	JKEA	
COC(=O)C#Cc1ccc(/C=C\c2ccc3ccc(/C=C\c4ccc(C#CC(=O)OC)cc4)cc3c2)cc1	71787030	CORILWMIICKRRA-XSYHWHKQSA-N	496.562	6.230	30	50	JKEA	
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	95707865	MKLCOZPKBKKNKG-UHFFFAOYSA-N	462.399	5.387	30	50	JKEA	in-vitro
CCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	252461080	KIXWKGKZSPFKJN-IQGOXTPMSA-N	467.718	5.210	30	50	JKEA	biogenic
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12	252635713	WZTSLYRAKJXSPS-KNBNVWEWSA-N	484.640	6.335	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1	257347925	ZEXMJPXGJRWQQK-QVZBZYTOSA-N	454.695	7.113	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C3OCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2060544133	BSKNTAREIGCHCU-ODLWIBRJSA-N	498.792	7.768	30	50	JKEA	
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](C(C)C)[C@H](OC(C)=O)C[C@]3(C)[C@H](OC(C)=O)C=C(C)CC[C@H]12	2332924341	USRVVFMDKBJGRE-JYFZQUORSA-N	456.667	6.807	30	50	JKEA	
O=C(CO/N=C\c1ccccc1)N(Cc1ccccc1)[C@@H](Cc1ccccc1)c1ccsc1	4469358	DTKPTHIWYFIZEF-QTMOJHABSA-N	454.595	6.111	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1F	8753558	KVWGTAFULATILC-NDEPHWFRSA-N	490.550	6.774	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	8818176	PUFFZWAPUPJHNH-JOCHJYFZSA-N	456.523	5.396	30	50	JKEA	
Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc(Br)ccc3O)n2)cc1	8927093	ZEMOOPWDNQXAOO-CVKSISIWSA-N	459.347	6.033	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	9353404	YAKRUMJBDUAHQL-QNLPTKCRSA-N	493.651	6.843	30	50	JKEA	
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2c(-c3ccccc3)noc2C)n1C	12330471	HQAMWFUIQILELM-HXUWFJFHSA-N	494.020	5.337	30	50	JKEA	
Cc1ccc2occ([C@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1	16426390	DZDNNJMLGREJLW-XDBZFTIUSA-N	482.605	6.759	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(C)cc1	18172549	LULZNRUTKWRQKJ-UTONBFNKSA-N	492.663	7.784	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	97976982	WMWSEUCPMAKUJQ-IBGZPJMESA-N	450.838	6.010	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2C1	140393484	RMIVRCBSQPCSCQ-DVAOULSZSA-N	484.721	6.501	30	50	JKEA	endogenous,in-man
CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@H]([C@@H]2CCCSC2)CC1=O	256068883	KRQUFUKTQHISJB-KSZLIROESA-N	466.043	6.214	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C	257348263	CZSQDAUGKJEDCI-XUKLLGOSSA-N	474.773	9.370	30	50	JKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)cc2c1	263584889	BUSIDYMRPVHSKI-MERTWQSDSA-N	465.461	5.006	30	50	JKEA	biogenic
COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3n2)c1	1059502	XUWDAQMHXKBKGK-UHFFFAOYSA-N	483.475	5.098	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(OC)cc1	2858099	AEVXFXTYNNSKQK-UHFFFAOYSA-N	483.808	5.831	30	50	JKEA	
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Br	2999471	CXKWRZCVZNIKBH-UHFFFAOYSA-N	498.461	6.329	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4047860	WZIDIYBPIAROLK-RCRUUEGKSA-N	467.613	6.521	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1F	8753562	KVWGTAFULATILC-MUUNZHRXSA-N	490.550	6.774	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1C	9044655	WDLXPBJCFGXHOP-QHCPKHFHSA-N	470.635	5.156	30	50	JKEA	
COc1cc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc(Br)c1OC	13128644	AUBZWUPPNYXWPZ-LGJNPRDNSA-N	497.780	6.176	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731224	GZHYCIDHGWAPRN-VWLOTQADSA-N	490.531	5.187	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1OCc1ccccc1	17138695	ZVFOCQHJJLUZRF-AFUMVMLFSA-N	450.951	5.357	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19805188	OBOBVQFXDFJQQX-LYZGTLIUSA-N	485.580	5.653	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl	20065653	IFEOADKUHATIHV-QFIPXVFZSA-N	491.415	5.231	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OC	20322855	SCNHEDRIYNOEPR-GKVSMKOHSA-N	477.557	5.144	30	50	JKEA	
OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95676502	LUTLJOIFXGWROU-UHFFFAOYSA-N	490.344	7.619	30	50	JKEA	
C[C@@H]1[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C	242723246	YIMHGPSYDOGBPI-MEEMNHIVSA-N	470.694	6.269	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O	245239836	FLEZDLNBQLEVIA-NWPMAPLLSA-N	481.636	6.805	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533656	PDMSRLCGHWRZSD-MYJJCZCGSA-N	477.649	5.238	30	50	JKEA	biogenic
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	1082117	ZYOXTDINWKEANV-DWXRJYCRSA-N	496.003	5.670	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Br)c([N+](=O)[O-])c1	2053026	XCJWVAZKIJAREC-XMMPIXPASA-N	477.358	6.820	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)c1	2543781	OFACPZIPYPFQNY-ZVHZXABRSA-N	468.376	5.297	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2757292	WFRKCJJZTFUDRP-XDHUDOTRSA-N	469.940	5.030	30	50	JKEA	
O=C1C[C@@H](c2ccccc2OCc2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	8974424	PTYLEWOCZHBIRJ-NRUKRWIHSA-N	472.588	7.245	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)SC1=S	22478323	RLKIVKXRVXHIDJ-WQRHYEAKSA-N	464.381	5.554	30	50	JKEA	
COc1ccc(CN(/C(S)=N/c2ccccc2)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	101548113	YPBXENGGNJZRIX-JOCHJYFZSA-N	479.989	5.100	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O	252679148	ILBQPUONEWYHNJ-AUKZVGPFSA-N	456.652	5.061	30	50	JKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccco1	252694115	IBTWFPWBAGAKIM-VWPJXBASSA-N	467.606	5.120	30	50	JKEA	biogenic
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1	1775975088	DLDHWOMPQWOWDO-BZEHTCKPSA-N	450.945	6.148	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	2775307	VPDZIEPLPHDLPN-FNZWTVRRSA-N	479.020	5.721	30	50	JKEA	
CN(c1ccccc1)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1	2819376	IWHDBOVPMFDLCE-UHFFFAOYSA-N	455.598	6.855	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2923280	BPRKNVXZKTXDAZ-IQGLISFBSA-N	481.976	5.369	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(Cl)cccc2Cl)cc1	4080513	XHVLEHMTUKFUMG-AKJBCIBTSA-N	465.380	6.982	30	50	JKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccs1)N(C(=O)c1ccccc1)c1ccccc1N2	4171940	LAOJAVFARSXSCB-WINIVTDRSA-N	466.562	6.556	30	50	JKEA	
CC(C)[C@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1	4655158	GBIHOLCMZGAKNG-ZEQRLZLVSA-N	451.469	6.628	30	50	JKEA	biogenic,in-vitro
C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(Cc2ccc(F)c(F)c2)CC1	12325274	MYQITIUUJZLRIC-UHFFFAOYSA-N	475.653	5.090	30	50	JKEA	
O=S(=O)(/N=C(\Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1)c1ccccc1	16294409	SVGUSJGWFUUBGZ-UHFFFAOYSA-N	454.857	5.486	30	50	JKEA	
Cc1cccc(Cn2cc(/C=N/c3sccc3C(=O)Nc3ccc(Cl)cc3)c3ccccc32)c1	20408132	KYYLEISLBTVABT-OKCVXOCRSA-N	484.024	7.716	30	50	JKEA	
CCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCC	59221686	CYFHLEMYBPQRGN-UHFFFAOYSA-N	490.750	10.522	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1	100561993	IYASPGXQVGMFOY-BVZFJXPGSA-N	481.976	5.369	30	50	JKEA	biogenic,in-vitro
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O	2727220	YCIHPVQQFDYUGI-MYUZEXMDSA-N	499.563	5.116	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1	2758195	QKYBTVQKLHFLMM-KDYSTLNUSA-N	475.585	5.409	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4417622	XTMZXQQSYZEIJB-PWUYWRBVSA-N	469.625	6.487	30	50	JKEA	
COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCC(=O)O	8853490	XPOXJZORNISIBY-AREMUKBSSA-N	457.526	5.621	30	50	JKEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)cc1Br	9560064	PMEUQDROPYJCKH-SWLSCSKDSA-N	490.781	5.124	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1	14742937	VEBCVDADNIGFMH-FQEVSTJZSA-N	492.620	5.197	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3ccco3)CC2=O)N1	16294157	PXNKFBJRHXCRJP-CLYVBNDRSA-N	499.563	5.542	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O	257349871	RYQLPEIHPPIGFM-VQPOZGOUSA-N	454.695	7.305	30	50	JKEA	
O=C1Nc2ccccc2C1=N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	2325809617	PAFGZEUAOZGPKL-UXHLAJHPSA-N	461.521	5.620	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1	674293	HRQIFKIVRMXYFZ-UWJYYQICSA-N	463.496	5.032	30	50	JKEA	biogenic
C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O	1100422	FLZNDYVJAKYPON-UHFFFAOYSA-N	465.575	5.571	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1	1118096	DYFXHEKXFTZUJN-LJQANCHMSA-N	472.722	5.474	30	50	JKEA	
COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1OC	1429757	SMFQRDQOYKGCQE-LJQANCHMSA-N	490.625	5.824	30	50	JKEA	
O=C1C(Cl)=C(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)C(=O)c2ccccc21	2166128	YKTJCYUHIGNCHM-UHFFFAOYSA-N	475.498	5.426	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OC)cc1	2542814	LZGIAPLHUMYBOW-CVKSISIWSA-N	483.977	5.287	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1	2788599	VQHRFYRDEJODMX-IBVKSMDESA-N	495.616	5.492	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925916	MKCQXXASFVUZMX-NEKDWFFYSA-N	483.995	6.445	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	16285861	ZIQFCJXGQZSXPW-UUOWRZLLSA-N	450.604	5.129	30	50	JKEA	
O=[N+]([O-])c1cc(Cl)ccc1/N=C(\O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575378	NJMOKEMFAOBFHJ-QMMMGPOBSA-N	484.605	5.871	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]432)C1	257349202	MKVNYXUNIOWZTN-SCZRUXLQSA-N	488.709	5.711	30	50	JKEA	
COc1ccc(Br)cc1C(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O	1123769	VYNYMJBQCGRIGI-UHFFFAOYSA-N	477.395	5.944	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@H]3c2cccs2)cc1	1412686	IVDNOKNMFQRSSG-WINIVTDRSA-N	458.583	5.986	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2055074	AYFQRFCAVPTTCR-AREMUKBSSA-N	461.558	5.195	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1	2085389	KZKAEMSTYUFCJP-RXFWQSSRSA-N	496.003	5.290	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2758201	FHYMLBDWYCUYQH-OSPHWJPCSA-N	453.941	5.794	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	2772095	JVDDQTQUUNKEPX-OPAMFIHVSA-N	491.531	5.318	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1Br)Nc1ccccc1-2	3001058	WIYAQPDEFGKOQA-GOSISDBHSA-N	457.353	5.091	30	50	JKEA	
CN(C)c1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)cc1	3664655	MOQLDMWLIYGGCU-CXUHLZMHSA-N	468.747	5.072	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(CC)cc1	9600801	MJTJOCBLDSWGLW-WNCULLNHSA-N	459.586	5.190	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2)cc1	9860939	DJRJWBAPCKRWTC-SMSORMJASA-N	467.613	6.521	30	50	JKEA	
CCCCN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	12420039	JFVLLNVGDPYIEM-OAQYLSRUSA-N	491.337	5.310	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1	16294172	VRGKTSHGUKMGRB-IBVKSMDESA-N	462.565	5.207	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	16732905	YKBGZPZWOPHWNK-VPUSJEBWSA-N	499.563	5.635	30	50	JKEA	
CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CCN(C)CC1	100697270	GJQGADTVUHNBEU-UHFFFAOYSA-N	467.492	6.136	30	50	JKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(OC)c1OC	390834870	JUBVTNUCIMYQTH-FBDXKCFPSA-N	466.618	5.599	30	50	JKEA	
O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1	1875305335	ABJLHIQAAUVUNG-KRWDZBQOSA-N	466.372	7.119	30	50	JKEA	
CC(C)(C)c1cc2c(O)nc([C@@H](C#N)C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)nc2s1	1875336111	SIQPQTDHTWBMIK-IBGZPJMESA-N	494.580	5.432	30	50	JKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C#N)c1C	2759719	BNOKNYOSEHJJEK-UHFFFAOYSA-N	474.945	5.418	30	50	JKEA	
CCS(=O)(=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N	6244542	VODJRBUGNZTZGX-UHFFFAOYSA-N	487.444	5.577	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	8398380	FHHNMKBNJHNHHG-UHFFFAOYSA-N	473.706	5.895	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	8456274	KZOTYFCFTAZSIJ-XMMPIXPASA-N	485.550	6.238	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O	8836500	HIOSYSIOXSGMQH-UHFFFAOYSA-N	464.573	5.552	30	50	JKEA	
C=CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8916642	AURBOXKUZGSXTD-QHCPKHFHSA-N	462.575	5.272	30	50	JKEA	
COc1cc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	20568770	OZIBGJYWKYTZFN-RUZDIDTESA-N	483.605	5.192	30	50	JKEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)cc1	25558054	UGDDJNVGOXYOAM-FZSIALSZSA-N	485.399	6.236	30	50	JKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](C2=Cc4ccccc4OC2)CC(=O)O3)C1=O	263585234	GOCDOPIVFCVBPU-GEUHTFEZSA-N	452.462	5.180	30	50	JKEA	biogenic
CCCCCCCOc1ccc(CNc2ccc(OCCN(C)C)c(OC)c2)cc1OCC	2325759413	MVFBSENHWRFQST-UHFFFAOYSA-N	458.643	5.996	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(F)cc2)cc1	801145	LQWQHTYRTRCYGG-KMRXNPHXSA-N	489.587	6.072	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1	2731760	OPXBRSOAOXODSF-UUOWRZLLSA-N	469.940	5.030	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	2994376	WWJGKKZMQXWLCR-VWLOTQADSA-N	492.413	7.016	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O	6197041	MECLGBRZOKGECQ-JCOAXYOVSA-N	490.559	6.236	30	50	JKEA	
CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)s1	6284024	CNBGAIXSBUCOAJ-UHFFFAOYSA-N	459.655	7.201	30	50	JKEA	
N#Cc1c(O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc1-c1ccccc1	10059019	MVFCMFZSRXZPMG-UHFFFAOYSA-N	450.608	5.307	30	50	JKEA	
C=C(C)CN(CC)C(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1	12455382	SAYGRAMLDHGBJL-NRFANRHFSA-N	464.606	5.118	30	50	JKEA	
COc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(Cl)cc3)NCCc3ccccc3)C2=O)cc1	15660029	ZVZFIBNMLLOJAG-QHCPKHFHSA-N	494.016	5.234	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1	16731888	OPYBPFWMEIQZJF-NOZRDPDXSA-N	461.558	5.132	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	19972798	QIWBJYWIZPRIQA-KBMIEXCESA-N	491.609	5.382	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27546946	KNQRJXRIGOMHCS-UZTOHYMASA-N	486.974	6.479	30	50	JKEA	
OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	100526978	PLXJZTAXKGDVFR-UHFFFAOYSA-N	484.252	6.077	30	50	JKEA	
N#Cc1cc(C(=O)NC[C@@H](NC(=O)[C@@H]2CCc3ccccc32)c2ccc3ccccc3c2)ccc1F	2325853537	SSPHPBFPZVCNSP-IXCJQBJRSA-N	477.539	5.168	30	50	JKEA	
N#Cc1cccc(NC(=O)c2cccc(NC(=O)NC3(c4ccc(Br)cc4)CCC3)c2)c1	2325878957	CFQNDBXYJOZMNJ-UHFFFAOYSA-N	489.373	5.774	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F	1067162	RTJGRENTVWAYTB-IVZQSRNASA-N	475.894	5.893	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@@H]2c1cccc(Cl)c1	1429653	PPIKOUPZDWIQQO-GOSISDBHSA-N	465.018	6.316	30	50	JKEA	
O=C(/C=C/c1cccc(Br)c1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O	4552158	MEIMHYBGAMDDQW-FMIVXFBMSA-N	475.298	5.762	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(Br)cc2)C1=O	6489643	BCEUQEORYXTQTM-YBEGLDIGSA-N	464.768	5.646	30	50	JKEA	
O=S(=O)(N/N=C\c1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1ccc(Cl)cc1	12649038	RWZUUHZJTAJNLC-WGARJPEWSA-N	485.396	5.218	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	19798805	XVJWGPSPKVQMIV-SIBVEZHUSA-N	461.558	5.017	30	50	JKEA	
C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1ccc(OCC(C)C)cc1	20417614	XLLVNVUEXZIXSD-UHFFFAOYSA-N	476.671	6.890	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	20568792	CSFFIJWOTPSTLA-KBMIEXCESA-N	467.968	6.040	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	1857524668	KESBUZBXJMXUNA-UOOIBBEISA-N	495.704	5.785	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC(=O)N(C)C	709330	PMEKRHKAJMGLOR-UHFFFAOYSA-N	467.562	5.156	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1ccco1	997062	MRUIARCXIJNIIQ-XMMPIXPASA-N	491.385	6.499	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	1082118	ZYOXTDINWKEANV-HFJWLAOPSA-N	496.003	5.670	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Oc2ccccc2)cc1)c1cccs1	1100524	LCSRUBGHJSLLPX-QHCPKHFHSA-N	457.507	5.912	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(Br)c1	1140903	ZJKKBWOAIPPDDE-RNODOKPDSA-N	476.367	5.184	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1	1156834	VXYHFBBTFWWKHE-UHFFFAOYSA-N	482.935	6.195	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O	1168199	AVZRCILQGOVJDE-SLQAJWMNSA-N	498.535	5.329	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1Cl	1202631	BQZRTSMOCNOXGZ-NYHFZMIOSA-N	472.368	5.537	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccccn1	2522904	HNLXHANCRFAQPB-UHFFFAOYSA-N	471.542	5.165	30	50	JKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC	2814262	QYSOAXZLLYYXIY-UHFFFAOYSA-N	495.660	5.816	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	2881110	CHNGUGXUXZJFRW-NSYGIPOTSA-N	479.960	5.382	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1	9240264	WZJPFQMFKBQGOU-OAQYLSRUSA-N	478.476	5.366	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1	19848608	MOJKGZFCNBQZJO-PMERELPUSA-N	493.603	6.019	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2	20322825	FIRGYOSBDYNSBK-ZTOMLWHTSA-N	497.566	5.939	30	50	JKEA	
Cc1cccnc1N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1=C(Cl)C(=O)c2ccccc2C1=O	101356727	LKWNNMONOYJLNG-UHFFFAOYSA-N	489.314	5.256	30	50	JKEA	
CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	585662228	OMZILJBTAXBKBI-NRFANRHFSA-N	456.668	5.952	30	50	JKEA	
N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1ccccc1I	1125920	VOPIJCQAJKILAP-UHFFFAOYSA-N	477.352	5.017	30	50	JKEA	
C=C(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3	2183136	QSBIBVFYQOLHMX-UHFFFAOYSA-N	489.460	5.650	30	50	JKEA	
O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1	2816248	CXANYOLGZIWHAJ-UHFFFAOYSA-N	494.594	5.084	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1	8896046	BUHSXWIPJPMECB-NRFANRHFSA-N	497.345	5.317	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9934327	IGBLNRMSAJNGJN-ZTOMLWHTSA-N	460.533	6.494	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OC)c2O)CC1	14971671	PLCAJVVWBORWLK-UHFFFAOYSA-N	485.053	5.504	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	20057959	KAWGPOAQQGHTPI-MHZLTWQESA-N	492.660	5.512	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	20568794	CSFFIJWOTPSTLA-CLOONOSVSA-N	467.968	6.040	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(F)cc2)cc1	909262	UGFGNXIOYONPMK-CCLHPLFOSA-N	475.560	5.682	30	50	JKEA	
CN(C)c1ccc([C@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1458868	AJFOEJLJOMTKOJ-CHJDUVSTSA-N	495.598	6.202	30	50	JKEA	
CCOc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2C)cc1	2062381	QXTKBRKTWDBSQX-RANXHWDDSA-N	472.584	7.768	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2792795	XXUYJCYBONORAW-HJPURHCSSA-N	457.617	5.139	30	50	JKEA	
C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCC3CCCCC3)C2=O)cc1OC	2812570	UMZSUMVARUVFNL-RGEXLXHISA-N	452.041	6.085	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	6355375	SUKZZWPEGBHTIE-VWLOTQADSA-N	491.540	5.254	30	50	JKEA	
N#Cc1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2	6456761	FELBLNFYXFSGEA-UHFFFAOYSA-N	457.880	5.764	30	50	JKEA	
C=CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1	16474273	VSUMYJHBGYHXPM-UHFFFAOYSA-N	466.057	5.047	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Cl)cc1Br	19841093	XYPPSHQQCLCZDI-UHFFFAOYSA-N	498.808	6.085	30	50	JKEA	
C#Cc1cc(OCCCCCCCCCCCC)c(C#C)cc1OCCCCCCCCCCCC	59156825	WWYFSQMGZADESA-UHFFFAOYSA-N	494.804	10.249	30	50	JKEA	
CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCC	82074703	UREFWTSIFLAPEL-UHFFFAOYSA-N	454.872	8.981	30	50	JKEA	
COc1cc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Br)c1O	100406744	ADPFLIDQLNSMDP-IBGZPJMESA-N	493.394	5.023	30	50	JKEA	
COc1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1	105609245	BIBSHKDBNFFOIO-QHCPKHFHSA-N	494.016	5.234	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O	253399907	DKWLFIIINSECBS-ZIHVZMLCSA-N	458.466	5.300	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253530646	OSJWUPILPXIQLP-HXIPOALPSA-N	497.764	8.036	30	50	JKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492092	TXJDQLXYLPFIEE-CRPLCOQQSA-N	477.649	5.238	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	689615	LAMYZSAORATCEV-OAQYLSRUSA-N	495.328	6.619	30	50	JKEA	
C=CCn1c(SCCC(=O)NCCc2ccccc2)nc2scc(-c3ccc(F)cc3)c2c1=O	1124588	HHHXXKLNPZBHPS-UHFFFAOYSA-N	493.629	5.291	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	1201234	MJOXXALMDIVQFV-OUTSHDOLSA-N	479.576	5.800	30	50	JKEA	
COc1cc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1430771	NMTKCGMAEJIZJZ-QGZVFWFLSA-N	492.597	5.052	30	50	JKEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl	2584993	XVPOFWFYOHXHON-WYMPLXKRSA-N	483.760	5.178	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925910	MKCQXXASFVUZMX-LXFBAYGMSA-N	483.995	6.445	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2993819	WCFPBVNFEKVFMF-HFJWLAOPSA-N	491.634	5.793	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccco1	8846344	DPTZNFDKZZJSQT-CHJDUVSTSA-N	468.597	7.069	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br	19762104	BIBYABZCDDPSRZ-RSLCBRBSSA-N	494.429	6.152	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1	19827828	NLURSVNUYPGBDT-HOYKHHGWSA-N	451.950	5.273	30	50	JKEA	
CC(=O)O/N=C(/C)[C@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C	253499385	FVBBCEGWZXAGFB-JDHPXDIOSA-N	491.628	5.861	30	50	JKEA	biogenic
CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253501659	LSIDWNBKDSCZRU-WAKUBLFLSA-N	470.738	8.207	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	648528	KXOWMEJWHVXDQN-DEOSSOPVSA-N	467.949	5.069	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2061489	MTDFQUMFMFLPDF-MUAVYFROSA-N	498.022	6.488	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1	2758260	KMSGKIUUAHWHCS-NFQMXDRXSA-N	491.584	5.114	30	50	JKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl	2999511	LLNJSTZWJNTPBA-UHFFFAOYSA-N	456.026	6.444	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067128	RAIKCPKTDDQLPO-BCHFMIIMSA-N	480.004	6.054	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)c1	4231433	KPCSSMPBGUUINZ-VULFUBBASA-N	480.014	6.403	30	50	JKEA	
CCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2	8444070	WIJPZTBAKJNEFB-OLILMLBXSA-N	454.570	6.464	30	50	JKEA	
Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccccc2)cs1	11565618	CHNHZGSHCVGQFG-UFWORHAWSA-N	453.159	5.487	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccs1	20080131	WGFZBCARVAHEBQ-QHCPKHFHSA-N	470.635	5.011	30	50	JKEA	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCC[C@H](Cc1ccccc1)c1ccco1	252693876	GOLCHXGJBJEBAJ-XJXCPCQRSA-N	463.618	5.113	30	50	JKEA	biogenic
COc1ccc([C@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC	624399	DJDJSRZITWQFQP-RBUKOAKNSA-N	489.399	5.519	30	50	JKEA	
COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3F)nc(O)c21	1130510	YKEHFRNLNPLERZ-FQEVSTJZSA-N	463.534	5.187	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1156067	HJJCPWIUDNTIGO-CJAUYULYSA-N	461.608	5.915	30	50	JKEA	
CN(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br	2067776	NVFRRJQWRZFDLM-AREMUKBSSA-N	475.430	6.978	30	50	JKEA	in-vitro
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O	2164330	MTCRFGJZPWMSLS-NKFKGCMQSA-N	478.614	5.619	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2Cl)SC1=S	2863893	OIBNVJHSIAPJIT-UYRXBGFRSA-N	476.963	5.093	30	50	JKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc(OC)c1OC	4003841	LAVDVZBSKFSULU-RKOGDMNLSA-N	474.532	5.831	30	50	JKEA	
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2c1	6429635	ACMBXBKZKOCLGV-OAHLLOKOSA-N	452.583	6.224	30	50	JKEA	
CCOC(=O)[C@H](C)Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N	8809553	GJXNMAHNAXUGAQ-HNNXBMFYSA-N	467.388	6.093	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(Cl)c1	9042736	CBMQJGUOQVJRKN-NDEPHWFRSA-N	471.000	6.726	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	15746199	FQBZNKAGPKHWLK-NJHZRGNWSA-N	470.572	6.897	30	50	JKEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	245226599	GKYIPPSGDCFEDA-JNHDFGQKSA-N	464.352	5.137	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc12	245253551	HBUSAPPKXSJFPL-MYBLTXOQSA-N	482.668	6.718	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1	707914	JKGFWLWSFRXFOO-IBVKSMDESA-N	463.549	5.395	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Br	726535	KZSCQMYUGNGALB-QHCPKHFHSA-N	482.374	5.169	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781216	BQKBXYUIRHQGFH-CRICUBBOSA-N	489.593	5.415	30	50	JKEA	
Cc1ccccc1[C@@H]1CC(=O)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2	1445837	IGMCCZALCNFLJU-SFHVURJKSA-N	496.057	6.320	30	50	JKEA	
CCOc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)cc1	2157329	BGMZETBMDYXOCF-QOCKYVPWSA-N	458.557	7.460	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	2508814	WQUOTTBSPRMISQ-MOSHPQCFSA-N	468.003	5.589	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc(-c4ccccc4)cs3)nc21	2746253	GEJXITFHTGCGED-FQEVSTJZSA-N	486.626	5.798	30	50	JKEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	2789843	CFSSHYQIAKVTEM-GEVRCRHISA-N	467.712	5.952	30	50	JKEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)c(Cl)c1	2791053	XEUBYGVIKDXSMA-PGGKNCGUSA-N	456.877	5.200	30	50	JKEA	
COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1	4547568	FYFVZINDOFSFFS-KOJZRSEWSA-N	485.580	5.273	30	50	JKEA	aggregator
CC(C)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	8432237	NGNCCMOJCYCRDA-WJOKGBTCSA-N	494.635	6.860	30	50	JKEA	
O=C1C[C@H](c2ccccc2OCc2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	8974423	PTYLEWOCZHBIRJ-QNLPTKCRSA-N	472.588	7.245	30	50	JKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	19794503	MHFCUGGUQGBRPL-UHFFFAOYSA-N	451.607	5.847	30	50	JKEA	
N#Cc1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)cc1C#N	306121092	BSQBWXBFVYTYOL-UHFFFAOYSA-N	458.524	7.624	30	50	JKEA	
C=CCc1ccccc1C(=O)N[C@H](CNC(=O)[C@]1(CC=C)CCCN1C(=O)OC(C)(C)C)CC(C)C	1875293964	JAALXJSMUORLSU-IADCTJSHSA-N	497.680	5.022	30	50	JKEA	
C=CCCO[C@@H](C)C(=O)NCCN(Cc1cccc(Cl)c1)C(=O)[C@@H](CCC=C)c1ccccc1	1875295247	VAATXIVQRPXIFL-NVQXNPDNSA-N	483.052	5.516	30	50	JKEA	
COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O	2999704	MKBCJGXYCUEYCC-UHFFFAOYSA-N	472.025	5.768	30	50	JKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1cccc(Br)c1	3088182	VDGREATWQGPMRJ-UHFFFAOYSA-N	497.870	8.057	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1ccccc1	6459051	BNICTZSIJKLWQJ-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2	8444245	SHUGUJZESGPCLW-XDBZFTIUSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccccc1Br	9319962	WHHYCPLTGUJQBI-ZRDIBKRKSA-N	455.279	5.712	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1C12CC3CC(CC(C3)C1)C2	12363692	ITBRXGSNEGZLPD-UHFFFAOYSA-N	476.568	5.682	30	50	JKEA	
CCCCCc1ccc(C(=O)/C=C2\C=C(c3ccc(CCCCC)cc3)Oc3ccc(OC)cc32)cc1	12652598	FACVADLANFQVMK-QUPMIFSKSA-N	494.675	8.860	30	50	JKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	19771470	JKKBXKAROXUOPZ-NSYGIPOTSA-N	481.976	5.282	30	50	JKEA	
CC(=O)N(C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1	19953694	KMXBZYKVKVJTID-UHFFFAOYSA-N	457.357	5.559	30	50	JKEA	
FC(F)(F)c1cc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1	59727816	VGVBIZSAAOSSFZ-UHFFFAOYSA-N	467.213	6.496	30	50	JKEA	
O=C1c2ccccc2/C(=N/Nc2ccc([N+](=O)[O-])cc2)[C@H]1c1cc(Br)ccc1[N+](=O)[O-]	100846621	OSRKHWUTAWTXQR-GQEFARFYSA-N	481.262	5.062	30	50	JKEA	
c1ccc([C@@H]2O[B-](c3ccccc3)(c3ccccc3)O[C@@H](c3ccccc3)P2c2ccccc2)cc1	195778224	CMKMNOZPLVMHQE-ROJLCIKYSA-N	485.352	6.495	30	50	JKEA	
Cc1nc2cc(Cl)ccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc(Cl)ccc1Cl	252499600	SCQJVZJKWLFCCZ-KPKJPENVSA-N	452.768	8.067	30	50	JKEA	
CCN(CC)C1=CC(=NC(C)=O)C(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1	409415910	ALCPGKLSBNKIGH-UHFFFAOYSA-N	456.634	5.404	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	634281	SAHYXKASBJHHLF-OAQYLSRUSA-N	463.559	5.152	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@H]2c1ccco1	997063	MRUIARCXIJNIIQ-DEOSSOPVSA-N	491.385	6.499	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1148000	VWBWYTIBPZSSAF-DCFHFQCYSA-N	498.604	5.845	30	50	JKEA	
CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc(Br)c1OCc1ccccc1	3002133	KCUWKRRUMUMHBG-BOPFTXTBSA-N	478.433	6.150	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(CC)cc2)cc1C	9008366	TVQNKQYKJOZGKH-HHHXNRCGSA-N	492.660	5.656	30	50	JKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1csc(-c2ccccc2C)n1	20419163	CVUBRVFVSVPCNH-UHFFFAOYSA-N	476.671	6.891	30	50	JKEA	
CC(C)CCOc1ccc(Cl)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1	20468572	BYAVGLJHYFZCMC-VULFUBBASA-N	461.414	7.483	30	50	JKEA	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/C(=C(/Cl)c1ccccc1)c1ccccc1	28120394	XBICWMYYYTWLTG-ORBPZCPTSA-N	490.825	6.727	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97977043	KHQPZUWTICSQAK-KRWDZBQOSA-N	470.869	6.065	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97977065	PZQZQEFMZDDXGB-KRWDZBQOSA-N	497.876	5.834	30	50	JKEA	
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@H]2C(=O)C(CC=C(C)C)=C(O)[C@]1(C(=O)C(C)C)C2=O	100014617	JPZOVUTUYMWIOY-VDCUTXFKSA-N	468.678	7.263	30	50	JKEA	in-vitro
C[C@@H](O[C@H]1CC[C@H](CO)[C@@H](CO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	142732958	OAFXFNMVCQKAED-CNTXRXOVSA-N	494.447	6.104	30	50	JKEA	
CC1=CC(C)(C)N(C)c2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226073791	NQRAGPZQJHPSHM-AREMUKBSSA-N	452.602	6.326	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5cccc(C)c5nc3O)CC(=O)O4)C2=O)cc1	263586509	VCDZUPMAMINQTM-BRTCBXNNSA-N	479.488	5.315	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccc(O)c2)cc1	861496	AHOKIQATDMSUSH-CCLHPLFOSA-N	473.569	5.248	30	50	JKEA	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OC(=O)c1ccc(C)cc1	1080245	YZVQXXRXFSBJCD-NDEPHWFRSA-N	490.559	6.336	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C2=C1CCCC2=O	1158101	NORXDKDJXGSBIR-UHFFFAOYSA-N	458.514	5.217	30	50	JKEA	
Cc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	8809824	IHLYJFBQDPWIED-TWKHWXDSSA-N	493.615	5.534	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl	9046919	SWOJGNAZXKPJSA-XMMPIXPASA-N	485.024	5.392	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	13916067	HYQLMTKEQKTMDL-AREMUKBSSA-N	480.004	5.985	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	19848835	QVVYMWRUKPCXDT-XMMPIXPASA-N	451.563	5.285	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1	20103079	HUOQFEDPSDCVNR-QFIPXVFZSA-N	491.415	5.231	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97950950	ABSZQYIQQYJEFX-QFIPXVFZSA-N	481.911	8.141	30	50	JKEA	
CC(C)[Si](C#Cc1ccc(C#Cc2ccc(C#C[Si](C)(C)C)cc2)cc1)(C(C)C)C(C)C	169982876	FLQNVRYMXMTJOR-UHFFFAOYSA-N	454.806	7.885	30	50	JKEA	
C(#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1	2307871	LGEPYENCBGYEHC-UHFFFAOYSA-N	482.586	7.763	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC	2993488	URAGOPIIIIIBDU-MWTRTKDXSA-N	467.587	5.080	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4067778	FSBNZSKYWAQZFY-RBISFHTESA-N	489.612	5.797	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1	8753407	PHUWDPQDGBLXBV-QYBDOPJKSA-N	464.487	6.694	30	50	JKEA	
C=CCCC(=O)N1CCCC[C@@H]1CCOc1cccc(CN(C)Cc2cccc3cccnc23)c1	11983258	TZCPNVRITXTUHU-HHHXNRCGSA-N	471.645	5.983	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	16293849	UCUQRCSFHUKVTB-ZBLYBZFDSA-N	498.535	5.601	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	19761539	BDIRTTXPYYSWFV-SIBVEZHUSA-N	461.558	5.017	30	50	JKEA	
Oc1ccc(/C=N/N=C2/SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)c(O)c1	169620419	AUAAPPAJFQUMBN-JEOZODGNSA-N	491.576	6.502	30	50	JKEA	
O=C(CO/N=C/c1ccco1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1	229552263	HANNYQPAGMIZCX-RKXGMEROSA-N	451.573	5.576	30	50	JKEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)c(O)nc2c1	263584873	BSKBLMFVTCVOMR-MERTWQSDSA-N	465.461	5.006	30	50	JKEA	biogenic
COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	1202059	SJZHCIHELLKMAI-QABMSTFYSA-N	493.603	5.843	30	50	JKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2	1214417	RZHOZPSUSUTPRT-ADXZGYQBSA-N	470.569	6.082	30	50	JKEA	
CCCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12	2284692	GFHQVZYWFBYIFV-UHFFFAOYSA-N	470.407	7.190	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F	2775566	XNDIAJUPNYILCA-NIYFSFCBSA-N	495.616	5.492	30	50	JKEA	
CCCSc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1	3629111	UIGGMZDNSGXFFA-OAHLLOKOSA-N	462.040	5.857	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9014529	LSTOQMPKLCCTPQ-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	9045802	LNKFYWNNGPGTIB-INIZCTEOSA-N	465.383	5.911	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	19880998	KUQWWJYTNKBYGY-OSPHWJPCSA-N	481.976	5.367	30	50	JKEA	
O=[N+]([O-])c1ccccc1/N=C(\O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576143	UYSLEMBPJRAGLS-QMMMGPOBSA-N	450.160	5.218	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12	239164855	NAQJXLPSNGAHHM-XHYUFEOFSA-N	462.977	5.691	30	50	JKEA	
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCN(C)CC2)cc1	1857799518	IFKQTNWFBMOROP-ZXPTYKNPSA-N	487.072	6.765	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cccc(C(=O)O)c2)o1	828264	DDTIKTBYSDGNFN-MUUNZHRXSA-N	463.533	7.108	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1	1155733	GWNXJWUWKPZVMT-WINIVTDRSA-N	473.569	5.248	30	50	JKEA	
C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4sccc4C#N)n(-c4ccccc4)c(=O)c23)C1	1801677	JENOWVRZKPEZPU-CQSZACIVSA-N	492.651	5.236	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	2066370	QYSAUVJLBJQBBD-OAQYLSRUSA-N	450.406	6.331	30	50	JKEA	
Fc1c(F)c(F)c(Cn2ccc(NC(=S)Nc3ccccc3C(F)(F)F)n2)c(F)c1F	2857477	AFAZUGVQACZXMQ-UHFFFAOYSA-N	466.357	5.455	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCC)c(OC)c1	2923416	SWJNYDHVUFEQOL-JIPXPUAJSA-N	475.585	5.409	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	9334009	UJLCGXRMEWAUGK-MUUNZHRXSA-N	482.580	6.157	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccco2)cc1	9934359	FWYXVYKDNNKXDA-SMSORMJASA-N	490.559	6.503	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013613	GKACPTPUOJAHCY-PIKZIKFNSA-N	466.556	6.134	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1	13548740	OLONXPOHKUYEKD-QFIPXVFZSA-N	493.357	5.414	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1	18182331	GGWFSVRNECHTQT-FNZWTVRRSA-N	493.625	5.059	30	50	JKEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1	20167408	ISAPDQSFIOXFOE-NRFANRHFSA-N	461.389	5.140	30	50	JKEA	
CSc1ccc([C@]2(O)[C@@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1	25560233	JWRDKALOBUJNMN-VBANTUTGSA-N	468.647	7.236	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc3ccccc23)cc1OC	781102	LWVQULLXFUCDED-ROTAYESASA-N	476.576	6.837	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	1201226	MJOXXALMDIVQFV-FUFSCUOVSA-N	479.576	5.800	30	50	JKEA	
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1	4272031	VYYRJGKHDDYUGK-UHFFFAOYSA-N	456.698	6.800	30	50	JKEA	in-vitro
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6920424	GWVDBZWVFGFBCN-UHFFFAOYSA-N	478.934	13.509	30	50	JKEA	biogenic,in-vitro
CCCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	8444115	QLPURPXQAOVQLM-QXNWPYRLSA-N	480.608	6.786	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	9275473	XDCSHQIUBBDWNZ-NRFANRHFSA-N	490.581	5.535	30	50	JKEA	
C=CCOc1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)c1	11783106	VMYZUBUDDFSYCE-MUUNZHRXSA-N	486.612	5.389	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F	20235522	PZNRPQPRYKVIOC-BXKMTCNYSA-N	485.502	5.639	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2)c1	996242	WKANIWBEOBYRQI-VWLOTQADSA-N	461.558	5.051	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Br)c1	1132697	GWTZYHFSJUHYIZ-HOYKHHGWSA-N	496.401	5.382	30	50	JKEA	
CCCOc1ccc(C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)c2nc3ccccc3o2)cc1	1796253	SHHCLBCPJOFQMK-VZMLSGIISA-N	451.522	6.747	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1)c1ccccc1Br	2544324	SPSVDNMJZILEBA-ZMOGYAJESA-N	472.339	5.128	30	50	JKEA	
N#Cc1c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCC2	2727048	HHYOFXXTSVGHAX-UHFFFAOYSA-N	454.580	5.450	30	50	JKEA	
C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1	2850793	WQMRWXVQPJXKOE-VWLOTQADSA-N	471.940	5.799	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2993818	WCFPBVNFEKVFMF-DWXRJYCRSA-N	491.634	5.793	30	50	JKEA	
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c(O)c([N+](=O)[O-])c1	3087849	AENGMZPYKQEZFY-NUGSKGIGSA-N	456.773	5.560	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762534	VRVYMIQDHOYEAQ-QDPGVEIFSA-N	480.564	5.065	30	50	JKEA	
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	95707629	YGAVLUGHTWKNCY-UHFFFAOYSA-N	486.961	6.393	30	50	JKEA	in-vitro
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1	170614215	CGTHAUHICVPKCM-YRNVUSSQSA-N	454.740	7.464	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	853718	ZLGFRQDQXPSRLJ-PIKZIKFNSA-N	487.596	5.638	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Br)cc1)c1ccccc1	856606	XGWZNXNOSBEPQS-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1SCc1ccccc1	2030141	YQVVUUCWJZTLKE-UHFFFAOYSA-N	457.396	7.342	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(CC)cc2)c1	8846491	AQJMONHGXXQMSK-MUUNZHRXSA-N	483.608	6.991	30	50	JKEA	
CN1Cc2c(N3CCOCC3)nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)c2CC1(C)C	12384529	LXWVGFIJAOPRHY-UHFFFAOYSA-N	477.461	5.155	30	50	JKEA	
CCCCOP(=O)(OCCCC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl	19800031	WNLQBGWYSNJOQI-HNNXBMFYSA-N	481.762	5.915	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccco3)CC2=O)N1	100557209	LOVAATYBLGJDJA-OWOAZTCBSA-N	491.584	5.151	30	50	JKEA	
COc1ccc([C@](C#N)(CCCN(C)CCc2cccc(OC)c2OC)C(C)C)cc1OC	230509624	GFUFSWDVBPBNNN-MHZLTWQESA-N	454.611	5.093	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12	245253632	JTPAHDKUSTZCLP-DPCYWBTJSA-N	458.558	5.047	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)s2)cc1	672592	QEGDCNLTYXOKIF-OWJWWREXSA-N	481.415	6.499	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1Br	1130106	KPJMPLGLSBRROJ-QMHKHESXSA-N	484.365	5.513	30	50	JKEA	
C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1	12343892	UNTLPNLCQFUIMO-DEOSSOPVSA-N	475.903	5.896	30	50	JKEA	
CN(C)c1ccc([C@H]2NC[C@@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1	25583809	CFOQMSXQRLVCHV-CVDCTZTESA-N	484.547	5.484	30	50	JKEA	
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	59232820	WFIYFFUAOQKJJS-UHFFFAOYSA-N	483.870	12.446	30	50	JKEA	in-vitro
COc1ccc(/N=C2\S/C(=C\c3cn(CC(N)=O)c4ccccc34)C(=O)N2C2CCCCC2)cc1	223211720	MKCIUGNUERQOED-GDXYPYGWSA-N	488.613	5.072	30	50	JKEA	
N#Cc1nc(Cc2cccc3ccccc23)oc1N1CC(c2nc(COc3ccc(Cl)cc3)no2)C1	227155418	VEQBJUDLCZDEOH-UHFFFAOYSA-N	497.942	5.509	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	1857524676	SHGJAPHTPAAVEC-XSKWRXTKSA-N	453.667	5.214	30	50	JKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC	729490	BRFJDWFXQRLKHK-SOKVYYICSA-N	490.987	6.345	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	2845406	WYEGQOGYFJKBLH-LBPRGKRZSA-N	464.372	5.628	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)SC1=S	2958186	ILUQMANGCIWCIY-XDHOZWIPSA-N	476.417	5.424	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1	9635804	VJBUUUDBNPBKAF-LEHBWIKQSA-N	483.655	5.456	30	50	JKEA	
C=CCn1c(CSCc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1	16447654	NIMKSPFZMHMDGR-UHFFFAOYSA-N	490.654	5.790	30	50	JKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(I)cc1	16667001	YMJQFOGITACISX-JVWAILMASA-N	478.337	6.046	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)CCc1ccccc1	253534222	WPQKMAWYKDSBAX-SQQJWEFFSA-N	462.630	5.880	30	50	JKEA	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21	1063346	VDXSIVNYYDUWGN-RUZDIDTESA-N	462.343	5.109	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1202431	DXDVEZKIUPAIRZ-RXFWQSSRSA-N	472.541	5.442	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2758202	FHYMLBDWYCUYQH-MZNJEOGPSA-N	453.941	5.794	30	50	JKEA	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1OC	2859464	JTHTXQIFUBQWMO-UHFFFAOYSA-N	471.528	5.464	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1csc(C)c1-c1ccc(C)cc1	20368439	QPSHPNMWYPHWMS-UHFFFAOYSA-N	460.628	6.207	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2cccc(C)c2)SC1=S	22241928	JKYXESVOERQKRV-UNOMPAQXSA-N	480.438	6.147	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	97950690	UXGSUVCYENSNFS-INIZCTEOSA-N	499.848	5.063	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCC	101019958	WYZSGZLUHOZOIN-UHFFFAOYSA-N	451.824	10.285	30	50	JKEA	
CC1=CC(C)(C)N(C)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21	226074718	BNPTVWKIVCBPIV-UHFFFAOYSA-N	458.646	6.292	30	50	JKEA	
COc1cc(-c2nc(SCc3ccc(Cl)cc3)c(C#N)c3c2CCCC3)cc(OC)c1OC	9111369	AKLJFNLWIWANED-UHFFFAOYSA-N	481.017	6.471	30	50	JKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1cccn1-c1nccs1)C2	55360932	IHRBGCDFSCMDBH-UHFFFAOYSA-N	475.639	5.767	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	1857524666	KESBUZBXJMXUNA-CHGUNPOYSA-N	495.704	5.785	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1	647895	IPXJOZAJGKKHSZ-DEOSSOPVSA-N	455.551	5.306	30	50	JKEA	
N#CCCn1cc(CN(Cc2ccccc2)C(=O)c2ccccc2)c(-c2ccc(Br)cc2)n1	2845481	RGFBGQZVABDSML-UHFFFAOYSA-N	499.412	6.069	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC	2925673	BLSJWNQRDLCLDX-FQRUVTKNSA-N	477.626	5.353	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	4635648	SDCUHIQYUYMYGL-JOCHJYFZSA-N	456.920	5.861	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC	8919344	FLFVMHZFYZCTTN-FQEVSTJZSA-N	484.961	5.213	30	50	JKEA	
COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc(Br)c1O	16267492	NKEFHKFVBWHYBE-CHHVJCJISA-N	453.745	5.017	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	19827816	MCQJRUBNZXIJBD-AREMUKBSSA-N	475.585	5.094	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20083543	BDPFJSFNFKDKRD-MUUNZHRXSA-N	498.623	5.276	30	50	JKEA	
CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	43552821	HQRBTQCLRRUGMR-RUZDIDTESA-O	496.690	6.075	30	50	JKEA	
CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1	252515391	JLMPXCWQQNZUJX-VQUMKYFSSA-N	454.570	6.292	30	50	JKEA	
CCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1	263618033	QYFGRUFSSPAJGK-UHFFFAOYSA-N	467.518	5.055	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2	756455	MPBXWWLORQAGOR-UHFFFAOYSA-N	467.476	5.479	30	50	JKEA	
Cc1ccsc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCC3)C2=C1C(=O)CC(C)(C)C2	1430891	PFCBRAHRTDMEET-MRXNPFEDSA-N	450.629	6.032	30	50	JKEA	
Cc1cccn2c(=O)c(/C=N/c3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc12	1877994	PSWGHKYFHFQVFW-IURWMYGYSA-N	490.407	6.535	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)sc2c1CCCC2	2081400	RKXCGSFPOUFOSK-UHFFFAOYSA-N	488.410	6.729	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2775995	UFWBMAFUBIGZHH-DEOSSOPVSA-N	485.939	5.208	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	15836964	XYGWNKFIPXTABP-OAQYLSRUSA-N	473.317	5.334	30	50	JKEA	
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br	20109840	IVELLNPHTQJGAM-UHFFFAOYSA-N	484.434	5.987	30	50	JKEA	
CCCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	20406727	ZZQFFZMVOZNXEZ-UHFFFAOYSA-N	486.052	6.501	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(OC)c(OC)c4)c3c2C1	33622380	VXFABPRHRWMLAD-PYWPZVNCSA-N	452.624	6.086	30	50	JKEA	
CCCCCCCCCCCCCCCCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1	101016644	JXSSLORMAQAXMK-UHFFFAOYSA-N	472.739	7.945	30	50	JKEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)cnc21	169794199	XUSPWBWOHQXHKS-UHFFFAOYSA-N	468.445	6.378	30	50	JKEA	in-vitro
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12	257356148	GGYOQFAMINOJBE-QXIJJHGKSA-N	452.620	5.194	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c1C#N	1064365	CHMAZIYWWJNKCM-UHFFFAOYSA-N	455.465	5.471	30	50	JKEA	
C=CCn1c(SCCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(C)o3)c2c1=O	1100426	DFTFQYPQVJRFPT-UHFFFAOYSA-N	465.600	5.642	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(O)c2)cc1OC	1122904	PVMFXSODUXWBND-XBBWARJSSA-N	486.568	5.788	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	1127666	UUSCNVCIQFSILI-AVRWGWEMSA-N	479.667	6.317	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc3ccccc23)s1	1166095	LOUQHTOJBDPKQE-HXUWFJFHSA-N	461.930	5.436	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2775308	VPDZIEPLPHDLPN-RXFWQSSRSA-N	479.020	5.721	30	50	JKEA	
N#CCCn1cc(/C=C2/NC(=S)N(c3ccc(-c4ccccc4)cc3)C2=O)c(-c2ccccc2)n1	7091811	CUGHIWABHHXJQB-XIEYBQDHSA-N	475.577	5.393	30	50	JKEA	
C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1	9261347	NZYWBTCQHYOUCF-UHFFFAOYSA-N	483.465	5.324	30	50	JKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@H]3[S@](C)=O)n2)cc1	16276220	WRVNLOJHUUABST-FRWWRKKXSA-N	476.667	5.740	30	50	JKEA	
Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1	20414445	LSPQBLLEOATJLQ-UHFFFAOYSA-N	469.625	6.547	30	50	JKEA	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CO/N=C(\c2ccc(Cl)cc2)C2CC2)cc1	31318692	PCKNFPQPGUWFHO-SXBRIOAWSA-N	483.902	5.911	30	50	JKEA	in-vitro
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1	35350945	WZDQJEYJFNJYAF-SDUSCBPUSA-N	487.596	5.181	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC	36047497	DJLBAKDCUUWTDK-NNCILOIOSA-N	480.004	6.052	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C	253499883	QOSWRJIBJZXASV-IPSSDBOJSA-N	496.698	9.180	30	50	JKEA	biogenic
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(NC(=O)c2ccccc2CC=C)CCCCC1	1875294668	MLTIHXOPUCNAQM-DEOSSOPVSA-N	497.680	5.214	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC(C)C	651988	PTNWNLVLZWTYTH-CJAUYULYSA-N	465.977	5.662	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)c1ccccc1N2	718089	DAUXWKPLXFVIIO-NGOKVRLYSA-N	486.974	6.790	30	50	JKEA	
C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1cccc(Br)c1	1158761	XZDLNZVCQOCRGD-UHFFFAOYSA-N	458.381	5.397	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2190636	HRLONDVWAZLMIR-NRFANRHFSA-N	466.405	5.567	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1	2772103	LZZWMYKNAKCBNK-IERDGZPVSA-N	459.658	5.468	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(SCc3ccccc3Cl)nc1N2	16286517	VPTKZRNWVNQRSS-LJQANCHMSA-N	494.960	5.601	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	16994448	IBPWICYXVHFGOD-NDEPHWFRSA-N	499.567	6.716	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC)C2=O)cc1C	33351057	QQIHVAWNMSRSNP-XQNSMLJCSA-N	475.639	6.024	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	35973747	BCRITIBDEDSVNX-AKQVGLANSA-N	467.968	6.182	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1010259	JFSMCVXNKWKQKR-FQRUVTKNSA-N	453.517	5.221	30	50	JKEA	
Cc1csc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)n1	1059692	DEUFHQCXWQWJCT-UHFFFAOYSA-N	460.559	5.922	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1	1204867	JYZJZEPBFUKESQ-OAQYLSRUSA-N	459.409	6.064	30	50	JKEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	1208949	ZPWGXGJNLZELOL-QHCPKHFHSA-N	463.965	5.329	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1215483	ROYPHJDDHJOVRQ-QABMSTFYSA-N	471.560	6.292	30	50	JKEA	
COc1ccc(OC)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1	2867878	NLZZIVCNDKYJSI-INIZCTEOSA-N	483.593	6.229	30	50	JKEA	aggregator
N#Cc1ccc(Oc2ccc(C(=O)OCc3cccc(C(=O)c4ccccc4)c3)cc2)cc1C#N	2868308	ZIFCAWSNPMYTLH-UHFFFAOYSA-N	458.473	5.810	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	3812915	XQLWNAFCTODIRK-MUUNZHRXSA-N	484.637	5.102	30	50	JKEA	biogenic,investigational
COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC	10013625	MCNRWNDKGYIISC-QHCPKHFHSA-N	464.537	5.086	30	50	JKEA	
N#C[C@@]1(c2ccccc2)C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	252511707	JXORMNHJPDBTGG-VNRVJPDYSA-N	463.489	5.435	30	50	JKEA	
COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)cc1	1459844	VLWNINMFDBJAFO-LYZGTLIUSA-N	467.569	5.519	30	50	JKEA	
C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1ccc(Cl)cc1Cl	2868956	NKPFZDPAUZJZCR-UHFFFAOYSA-N	481.836	6.206	30	50	JKEA	
N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1	2964607	HUULVFQJMDQUPF-UHFFFAOYSA-N	475.504	5.500	30	50	JKEA	aggregator
COc1c(Cl)cc(Cl)cc1/C=N/n1c(-c2ccccc2C)nc2sc3c(c2c1=O)CCCC3	2986740	CVRMRQJPIUNAHJ-XODNFHPESA-N	498.435	6.510	30	50	JKEA	
CCCOc1ccc(C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1	8437038	TYQDLWXHSVANTC-QNGOZBTKSA-N	473.525	6.066	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	9272036	HAOCXVLGPMOIOB-HSZRJFAPSA-N	463.917	5.357	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1	9302188	RCKNJMOKWVVNEL-SANMLTNESA-N	487.552	5.411	30	50	JKEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC	13568684	OACUZFPONIGWPH-XLIONFOSSA-N	463.574	5.014	30	50	JKEA	
C=CCOc1ccccc1CN1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccco2)CC1	14980243	XYNSVKIQEUYIEW-HHHXNRCGSA-N	488.628	5.449	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccnc1	18143844	CEKXRBDELDNPON-VWLOTQADSA-N	454.599	6.095	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	19912914	SXSBNOGYHWRFPY-QFIPXVFZSA-N	493.909	6.396	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)c(Cl)c1	239433408	XQGNXCNTKJGAAO-ZPDQPEGFSA-N	492.399	5.092	30	50	JKEA	
CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1	245254042	YLUVSZKDOOXPCJ-CWCYOQKUSA-N	487.943	5.258	30	50	JKEA	
C[C@@H](NC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2cccc(C#N)c2)cc1	2325870695	KSJAWQDGOYJFLA-HXUWFJFHSA-N	492.545	5.832	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@@H]2c2ccco2)cc1	1132688	QFPIYYUWRBKCSW-WTYVLRPYSA-N	487.527	5.532	30	50	JKEA	
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O	2818616	WGSAJKKVUNUHIU-UHFFFAOYSA-N	492.443	6.031	30	50	JKEA	
COc1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc2c1OCO2	253528719	IVXZBYUDBRZPHL-VEWMWCJZSA-N	450.575	5.310	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	710574	NEZAOLCNYBPFOX-QHCPKHFHSA-N	455.476	5.459	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	808729	PETMOAGLWOVPJD-URAOTHONSA-N	498.579	5.999	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	847672	GFRPUCYBNXOADN-DCFHFQCYSA-N	491.584	5.113	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1	861004	IQKSWEVXAVPPOE-QUGAMOGWSA-N	464.487	6.694	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1	861120	KXOFSJXBEJOGMY-UZTOHYMASA-N	455.514	5.891	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(C)cc2)cc1OC	1217773	AFPVZZSKVSWGFM-RCRUUEGKSA-N	482.580	5.933	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(Br)cn2)cc1	9009675	WEYLYJRUJDUHIR-FQEVSTJZSA-N	499.748	5.289	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1C	9044661	WDLXPBJCFGXHOP-HSZRJFAPSA-N	470.635	5.156	30	50	JKEA	
COc1ccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	16310163	PDDJUMMARYSWSH-WGOQTCKBSA-N	459.347	6.028	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC	18285570	OIBFQQVVLVEPFR-CLYVBNDRSA-N	460.961	6.337	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	20324473	GDILGTLATOCCCK-FXABVQRQSA-N	495.978	5.563	30	50	JKEA	
CCCCCCCCOc1ccc(-c2c3cnn(C)c3nc3c2oc2cc(O)cc(O)c23)cc1	263585322	HIMVVUFAUYLKNZ-UHFFFAOYSA-N	459.546	6.685	30	50	JKEA	biogenic
Cc1nc(Sc2nc(Sc3ccccn3)nc(Sc3ccccn3)n2)c(C#N)c(C)c1C	1875391278	KJHRJLNOOASAAG-UHFFFAOYSA-N	475.628	5.307	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2055179	QTYQRJXOVUDKDV-NDEPHWFRSA-N	489.612	5.976	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1	2925538	RYCXKTQRCATCCL-BIUIGEDTSA-N	484.423	6.697	30	50	JKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	4086521	AYLWUJRGKZVCLK-CPJLOUKISA-N	484.905	7.218	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1cccs1	6457317	CBDXXHGBHMYGCC-RUZDIDTESA-N	482.561	5.501	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(CC)cc2)c1	8846492	AQJMONHGXXQMSK-NDEPHWFRSA-N	483.608	6.991	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1	9172136	JYVFQLMGVCAAKD-WUXMJOGZSA-N	452.890	5.481	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1nc2ccccc2c(=O)[nH]1	9263792	UVXHTCDTLZVLGA-UHFFFAOYSA-N	469.570	5.034	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	20573286	BCRITIBDEDSVNX-NNSISHGFSA-N	467.968	6.182	30	50	JKEA	
CCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCC	59796781	SZQRSDJOAHBRSI-UHFFFAOYSA-N	480.822	8.621	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1F	1158303	XKAQLIGDUXRXDZ-UHFFFAOYSA-N	462.517	5.931	30	50	JKEA	
CCCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12	2343233	UOHBGDUCEXKKIC-UHFFFAOYSA-N	460.799	7.445	30	50	JKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21	2597778	VKWXMJMEBOHGPK-UHFFFAOYSA-N	477.630	6.628	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	2771769	PBAFUFYCSHJIRB-SSOJOUAXSA-N	483.655	5.415	30	50	JKEA	
CCOc1c(Br)cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1OC	2823096	HWMDQZPGXPVWEW-YBEGLDIGSA-N	464.406	5.760	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O	2994910	XDRDVOBGNVOBNU-HZHRSRAPSA-N	491.996	6.463	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	6474014	DBKGBOJNKQGJII-AVRWGWEMSA-N	450.460	6.565	30	50	JKEA	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	12342952	RBMQVMGWBDGSCB-FXZATJRASA-N	482.809	5.870	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(OCc2cccc(Cl)c2)c1	13208551	YOALXGVNHZHHJB-RUZDIDTESA-N	461.989	6.256	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12	253501982	SLJTWDNVZKIDAU-SMDBNBLQSA-N	454.695	7.298	30	50	JKEA	
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@H]3C3(C)OCCO3)CC2=O)cc1	257349999	UALRZZHYUMYBIP-ANYYHJLVSA-N	478.673	6.680	30	50	JKEA	
C=CCC(O)(CC=C)CNC1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1	299789877	AEGIKUUQABLURF-UHFFFAOYSA-N	487.566	5.399	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	710573	NEZAOLCNYBPFOX-HSZRJFAPSA-N	455.476	5.459	30	50	JKEA	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1	1128280	AUOCMUNWYPFROH-GYOGRMKZSA-N	478.935	5.826	30	50	JKEA	
COc1cc(C#N)ccc1OCc1c(C)c(C)c(COc2ccc(C#N)cc2OC)c(C)c1C	2865247	ZLJFFERSJPHOPX-UHFFFAOYSA-N	456.542	5.839	30	50	JKEA	
C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2	2985015	LBTKMCUTOYFMNN-QGZVFWFLSA-N	471.066	6.619	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3977868	MPDGHEJMBKOTSU-BWVINFDESA-N	470.694	6.413	30	50	JKEA	endogenous,world
COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1OCc1ccccc1	8969992	ASPQBDKVIXZOAL-AFUMVMLFSA-N	450.951	5.357	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)c(Cl)c1)C1=C(CCCC1=O)N2	20109930	ITBFLPSRMLMEMZ-UHFFFAOYSA-N	451.925	5.759	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc(F)ccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1	20272498	IYQOKKQTVWYHRW-RLJZQAMKSA-N	485.552	5.110	30	50	JKEA	
CCCCCCCCCC[N@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	1772492985	KIXWKGKZSPFKJN-JFWYHESKSA-N	467.718	5.210	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	668525	HYUSPDDMULAOOD-FNZWTVRRSA-N	469.972	5.735	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1	969320	DGTLLJMBCCEMKY-HSZRJFAPSA-N	471.475	5.425	30	50	JKEA	
CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2	1118351	TWADIPCFLQEPMY-QFYYESIMSA-N	450.391	5.532	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)SC1=S	2268841	WUWRZQYFTVZDCP-QJOMJCCJSA-N	475.639	6.105	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(N(C)C)cc2)cc1	2776345	CMGSEXFGMREMJR-SANMLTNESA-N	474.601	5.109	30	50	JKEA	
CCn1nc(C)c(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c1C	2792844	GNHFFGWSZBNHFG-UPHQNKNSSA-N	468.711	6.545	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)N(C(=O)C1CC1)c1ccccc1N2	13893976	TYXBHWAYFSJVLY-URAOTHONSA-N	473.576	6.479	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(OC)cc2)SC1=S	13940242	YJTKSYOGTPBEDO-UNOMPAQXSA-N	496.437	5.847	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	16731110	ZPQZZOPBTUWIGZ-HXUWFJFHSA-N	460.288	5.812	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	19832195	IIKWPVBIIQPWRD-UQBPGWFLSA-N	476.529	5.005	30	50	JKEA	
CC(=O)Oc1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3C)cc2)cc1	22589052	KWZOMOQSCZHYTK-FMFFXOCNSA-N	463.621	7.806	30	50	JKEA	
CCCCCCCCCCCCS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]	102059345	PJODDXHTRDIGAG-UHFFFAOYSA-N	455.564	6.901	30	50	JKEA	
COc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	2192929	ZBPGBJVCZBEYTB-VWLOTQADSA-N	462.387	6.920	30	50	JKEA	
C=CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4	2957610	CXCFDFZQSVYBOA-KRWDZBQOSA-N	464.660	5.583	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(CC)cc1	9600802	MJTJOCBLDSWGLW-KCWPFWIISA-N	459.586	5.190	30	50	JKEA	
O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1	12428754	NAPCYVWKKGXTRE-UHFFFAOYSA-N	452.414	5.182	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(O)c(OCC)c2)CC1	15007370	QOLBHKOIFCDZQD-UHFFFAOYSA-N	499.080	5.894	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1	16731891	OPYBPFWMEIQZJF-ILBGXUMGSA-N	461.558	5.132	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1	20082880	VOOJWUASBJJFMN-HSZRJFAPSA-N	470.635	5.011	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	20568791	CSFFIJWOTPSTLA-DFBJGRDBSA-N	467.968	6.040	30	50	JKEA	
CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	43208574	BNVPFDRNGHMRJS-UHFFFAOYSA-N	461.610	5.973	30	50	JKEA	investigational
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	102299930	FTTKFDCSVAEVNL-NRDPXKIFSA-N	495.575	5.611	30	50	JKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(Cl)c3F)CC(=O)O4)C2=O)cc1	263587256	DXHBXUUAKGPQSW-BCUAHEQISA-N	478.859	5.323	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525127	PZYWOHJGXDTOSP-AQXIIBJTSA-N	482.793	9.418	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)nnc1-c1ccncc1	949871	IWTQSVBRTRGSFX-UHFFFAOYSA-N	497.049	5.266	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1140716	OAYBPCOHNBKSAV-GYCJOSAFSA-N	453.629	6.047	30	50	JKEA	
CCn1ncc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c1C	2731731	FMNNHNSMSSGZIG-TUCSVVMZSA-N	454.684	6.237	30	50	JKEA	
COc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC	2832078	IQMFTRMOVMSQRM-YMQWWVFYSA-N	494.591	6.813	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccc(F)cc2)cc1	4074922	BELILUAABDFFLU-KMRXNPHXSA-N	497.570	5.538	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	9333803	JHOGYESUDWWVTL-AREMUKBSSA-N	498.608	6.608	30	50	JKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)c1	16447522	FJLRUXSSTBNVPZ-KUNJGFBQSA-N	462.496	5.962	30	50	JKEA	
Clc1cccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1	16512894	NEGZWFJKPQSNNG-CVKSISIWSA-N	463.766	6.673	30	50	JKEA	
O=C(CSc1nc2ccc(/N=C\c3ccc(Cl)cc3Cl)cc2s1)N1CCOCC1	100393626	VDMLFVUBIPTCRK-KSEXSDGBSA-N	466.415	5.305	30	50	JKEA	
C=C(C)CNC(=O)[C@@H](c1n[nH]cc1C)N(C(=O)CC1CC(C)(C)C1)c1cc(O)cc(C(F)(F)F)c1	2325838829	ABVGZWVWLGKWFE-JOCHJYFZSA-N	492.542	5.035	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC(C)C	651985	PTNWNLVLZWTYTH-IQGLISFBSA-N	465.977	5.662	30	50	JKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc(OC)c1OC	729489	BRFJDWFXQRLKHK-XGCWNURASA-N	490.987	6.345	30	50	JKEA	
O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1	1800976	JQLCVWODCPHMBG-AWEZNQCLSA-N	498.445	6.011	30	50	JKEA	
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	2508667	GUQWHBJHKNIPBX-UHFFFAOYSA-N	452.649	5.721	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2543263	XVQBYFCEGRYMNL-LQKURTRISA-N	473.985	6.341	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	2820106	VFZJZSMCCIHGTG-QHCPKHFHSA-N	471.475	5.296	30	50	JKEA	
CCc1c(C)sc(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)c1C#N	3671507	DSGWLNASRGYLPK-UHFFFAOYSA-N	453.383	5.293	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O	6173520	YFDKITUPDWYKTJ-QRVIBDJDSA-N	488.565	5.366	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cc4c(cc3Cl)OCO4)c2C#N)cc1	8456005	WHAKXOCAQXQIER-UHFFFAOYSA-N	478.879	6.322	30	50	JKEA	
C=CCCCCCCCCC[C@@]1(O)[C@](O)(CCCCCCCCC=C)[C@H]2CC[C@@]1(C)C2(C)C	216543708	ZRMQBHFMJMSPOA-QBCKSJLUSA-N	460.787	8.908	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499402	GFSADSWYLWESJW-FGJOAGEDSA-N	453.667	5.862	30	50	JKEA	biogenic
COc1ccccc1-c1cc(-c2ccccc2)nc(S[C@H](C(N)=O)c2ccccc2)c1C#N	727254	YYFLWMBFSNWJJO-VWLOTQADSA-N	451.551	5.615	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCC)cc1	844187	IUMDBTWZESGCPA-KBMIEXCESA-N	465.977	5.663	30	50	JKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-]	861526	ZIPJUSUJBLFLKU-DWXRJYCRSA-N	459.933	6.536	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175240	WDAZRLNSUPFLLT-CCLHPLFOSA-N	486.974	6.479	30	50	JKEA	
CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O	8448964	YKBMIJYPLXUAFQ-UHFFFAOYSA-N	470.009	7.218	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013595	NXVCENMSPRGOID-DWACAAAGSA-N	466.556	6.134	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3c(c2)OCO3)CC1	12280595	ISJURHCNYJHWQX-UHFFFAOYSA-N	483.037	5.518	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	16732898	YKBGZPZWOPHWNK-XNMGPUDCSA-N	499.563	5.635	30	50	JKEA	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2cccs2)s1	18030243	YSGDJOUTLOZHEP-INIZCTEOSA-N	488.015	5.867	30	50	JKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(N)cc1	101016642	ABHLZUDCYHRBDH-UHFFFAOYSA-N	472.802	9.553	30	50	JKEA	
Cc1ccc(/N=C/c2cc(/C=N/c3ccc(C)cc3C)cc(/C=N/c3ccc(C)cc3C)c2)c(C)c1	102310975	ZTAUXCGYOYGHSL-OZXOVYEASA-N	471.648	8.789	30	50	JKEA	
COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1	215864352	XPLWTFSJSCXAMC-WRONEBCDSA-N	466.537	6.455	30	50	JKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C#N)cc1	2789361	MZLHAZKIAHRFAI-AWEZNQCLSA-N	476.985	7.121	30	50	JKEA	
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2)cc1	9860938	DJRJWBAPCKRWTC-YKGWIAGDSA-N	467.613	6.521	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013599	FRZPQJFXFXVALN-DWACAAAGSA-N	466.556	6.134	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1	12343896	FEACTLYFEYAIOD-JLPGSUDCSA-N	499.617	6.099	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731153	ABBJJERFDXFRMK-VWLOTQADSA-N	482.596	5.233	30	50	JKEA	
Cn1c(=O)c(C(=O)/C=C/c2ccnc3ccccc23)c(-c2ccccc2)c2cc(Cl)ccc21	408525686	RTWRJCUTNVBKNO-SDNWHVSQSA-N	450.925	6.303	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	409420670	QGJZLNKBHJESQX-VMHTZKFYSA-N	456.711	7.090	30	50	JKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc(Cl)c2)o1	716877	ZEPFMYCUUQVNAO-UHFFFAOYSA-N	450.962	7.000	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC	872446	QCHQCRPYXNBXAP-MHZLTWQESA-N	484.552	5.529	30	50	JKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1)c1ccc(Cl)cc1	2544048	VDTDAFAOBJSQEF-ZMOGYAJESA-N	494.842	5.452	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1	9334028	TXBYZDKLEHPSQV-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cc(C)cc(C)c3)c(OC)c2)SC1=S	13940135	LTYDKYPZFWCPJV-STZFKDTASA-N	490.046	5.810	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1	15837571	KFMBKMRHORIMDZ-HSZRJFAPSA-N	486.490	5.329	30	50	JKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	118916068	FXBIRHRIYHYRSO-IKMHBIQYSA-N	460.536	6.471	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c5ccccc35)CC(=O)O4)C2=O)cc1	217668205	GGISQNPVUYPRNZ-VNAAUWNKSA-N	478.500	5.914	30	50	JKEA	biogenic
COc1cc([C@@H](C)NC(=O)Nc2ccc(OCc3cc(C#N)ccc3F)cc2C)cc2ccccc12	1875360120	ZCVTZTSRUOIKKS-LJQANCHMSA-N	483.543	6.629	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(C(F)(F)F)cc2)cc1	969321	DGTLLJMBCCEMKY-QHCPKHFHSA-N	471.475	5.425	30	50	JKEA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Br)cc1	12558334	WFGWQVBDVCGDQG-STZFKDTASA-N	460.335	5.032	30	50	JKEA	
O=C1C[C@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1	17860307	UGXRQMSCKYPCPC-FQEVSTJZSA-N	470.381	6.158	30	50	JKEA	aggregator
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1	18137400	XGHGLWRKIUQWEN-OAQYLSRUSA-N	473.436	6.310	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	100702077	OYSXENOXWOVQCN-GOSISDBHSA-N	466.906	6.235	30	50	JKEA	
C=C(C)COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1	409414196	RHDHZBOKLGKWEQ-RUZDIDTESA-N	455.558	6.027	30	50	JKEA	
CCOC(=O)COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	713091	YFRLUCPBVBWMMR-GDLZYMKVSA-N	485.580	6.100	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1458955	MWVKYYDEVPGDTF-WHLCRQNOSA-N	456.542	5.692	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S	2301179	USMVETFWBCJAOW-HAHDFKILSA-N	475.639	6.022	30	50	JKEA	
CCCCN1C2=C(C(=O)CCC2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O	2826318	YIQNPDCRFHSHIU-QFIPXVFZSA-N	452.381	6.807	30	50	JKEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O	3004533	ZUICLZMSECHFKB-HAHDFKILSA-N	493.625	5.687	30	50	JKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	4086568	AYLWUJRGKZVCLK-IVCQMTBJSA-N	484.905	7.218	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415466	PXHCHIKOQWHYOY-NIYFSFCBSA-N	471.507	5.360	30	50	JKEA	
CSc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	9246803	WRHWVTLMQLHNSV-HHHXNRCGSA-N	468.622	6.861	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	9805127	GRNOOQWONBBKLI-IVCQMTBJSA-N	489.955	5.289	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1cccc(Br)c1	16993738	CYEXUPQWMKTORV-FQEVSTJZSA-N	465.351	5.346	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	19848762	NVBAHXNLPYABFJ-OSPHWJPCSA-N	467.587	5.023	30	50	JKEA	
CCCCCCCCC[C@@H](CCCCCCC)COC(=O)c1ccccc1S(=O)(=O)O	101016685	IKSPIWZOIGCWBZ-JOCHJYFZSA-N	454.673	7.208	30	50	JKEA	
O=C(O[C@H](/C(O)=N/Cc1ccccc1)c1ccccc1)[C@H](/N=C(/O)c1ccccc1)c1ccccc1	328592497	YYBPBAIYTKUNKX-SXOMAYOGSA-N	478.548	6.174	30	50	JKEA	
N#Cc1ncc2cc(COc3ccc(C(=O)NCc4cccnc4)cc3)n(CCC3CCCCC3)c2n1	1560403718	GCWGKOCPENDNLZ-UHFFFAOYSA-N	494.599	5.177	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1156068	HJJCPWIUDNTIGO-AVRWGWEMSA-N	461.608	5.915	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1	1201696	WREMQRJLUMVNCI-AMBFMVRQSA-N	465.977	5.749	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1430769	FOEATGDJKBLZJG-LJQANCHMSA-N	490.625	5.679	30	50	JKEA	
N#C[C@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1	2549054	QOLIGMGGCCDCOI-PKTZIBPZSA-N	478.806	8.464	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F	2775876	MZBCAXCLBYPBGE-FQEVSTJZSA-N	467.553	5.606	30	50	JKEA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	4474609	KLZOTDOJMRMLDX-YBBVPDDNSA-N	460.699	5.864	30	50	JKEA	investigational
C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nc2scc(-c3ccco3)c2c1=O	8433116	ZBEUTYPUSXQMOO-UHFFFAOYSA-N	473.579	5.788	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8444466	PIFXHPRARWRRND-OLILMLBXSA-N	499.567	6.669	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc(Cl)cc1	9008072	DAUPIKPDQLHIGW-AREMUKBSSA-N	488.056	7.353	30	50	JKEA	biogenic,in-vitro
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	9512365	VHQCHLCVZXLFHK-NRFANRHFSA-N	471.315	5.614	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1	19848607	MOJKGZFCNBQZJO-SSEXGKCCSA-N	493.603	6.019	30	50	JKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C(F)F)cc(C)c2C#N)sc2c1CCCC2	20608517	DBZHQZHZTNJTNY-UHFFFAOYSA-N	465.547	5.047	30	50	JKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O	263584815	BBQXKYBYDNBVFM-VLZFXTDASA-N	465.461	5.006	30	50	JKEA	biogenic
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2cccc(Cl)c2)c2nc3ccccc3nc12	1776005282	FXWDVXPOSKPFHA-UHFFFAOYSA-N	486.362	6.258	30	50	JKEA	
O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1	1875305427	DIUNNQNLSWYYOZ-INIZCTEOSA-N	484.412	6.682	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2cccs2)cc1	893633	YLJBCKABLOJBIV-FYSMJZIKSA-N	498.526	6.220	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1F	2727291	WSDVJDVDWIPZGT-WXTAPIANSA-N	495.616	5.492	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1	2775856	URKCDUIUQVZMJP-CPJSRVTESA-N	465.590	5.484	30	50	JKEA	
Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	8817032	TXXAPMZIVHGFTQ-NRFANRHFSA-N	489.484	5.435	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Br)c2)sc1C	9240371	FKXJQQZWPYOAAD-MRXNPFEDSA-N	475.389	5.367	30	50	JKEA	
COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O	12384452	CLQYYVAZUPFFOC-HHHXNRCGSA-N	498.579	5.862	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950881	LFKCXODKBWYXFS-KRWDZBQOSA-N	462.676	7.359	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	649452	POOOOZLYSPZRFX-VWLOTQADSA-N	499.966	5.598	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2OC)cc1	808733	NSVKQKRQFRPDOW-HRFSGMKKSA-N	475.585	5.265	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(Br)cc1F	1079892	JOZWVBLFVWLBBS-HNNXBMFYSA-N	459.271	5.024	30	50	JKEA	
CCCOc1ccc(C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)c2nc3ccccc3o2)cc1	1796249	SHHCLBCPJOFQMK-NWUSPQHDSA-N	451.522	6.747	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(OC(F)(F)C(F)F)c1	2955726	DCEKCWYBQDWVJF-DEOSSOPVSA-N	469.478	7.386	30	50	JKEA	
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc([C@H](C)CC)cc1	2960053	NJSMLPRRYJIMSD-HDFIIFABSA-N	487.398	5.293	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1I)Nc1ccc3ncccc3c12	6457191	VJMVZPPJMCPPCH-JOCHJYFZSA-N	452.295	5.513	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C	8441781	YYZDNRMXHZUYBM-RUZDIDTESA-N	482.045	6.390	30	50	JKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1	9019834	IQZIAAKJQDOIHW-OTOIZHKDSA-N	494.425	5.796	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	9271304	ORTAMXCFVBXLMG-AREMUKBSSA-N	496.950	6.306	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(CC)cc1	9600800	MJTJOCBLDSWGLW-HOFKKMOUSA-N	459.586	5.190	30	50	JKEA	
C=C(C)CC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCC(C)C	14532217	QWSDYJJKKWWKOI-QFIPXVFZSA-N	455.643	5.085	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)NC(=O)c1cccc([N+](=O)[O-])c1	101011713	IBFTWDLOEYOAQT-UHFFFAOYSA-N	461.647	7.296	30	50	JKEA	
O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Oc2c(Cl)ccc(Cl)c21	299738248	MSJMDTZEKABOLI-WZUFQYTHSA-N	464.924	5.840	30	50	JKEA	
CC1(C)OB(c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)OC1(C)C	953001928	HHEGEOFHHIOQQH-UHFFFAOYSA-N	456.394	7.626	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	671437	YQLJEIWWIBVFLM-MHZLTWQESA-N	485.540	6.326	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1	781630	GEZUYJWXMVRHHQ-UZTOHYMASA-N	475.560	5.682	30	50	JKEA	
N#Cc1ccc(NC(=O)c2ccccc2OCC(=O)NC(c2ccccc2)c2ccccc2)cc1	1124386	MRTUKXVTVQEIAT-UHFFFAOYSA-N	461.521	5.095	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	1429674	HLGZBFQWTZSPFL-SFHVURJKSA-N	475.570	5.570	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1	2758196	QKYBTVQKLHFLMM-ZBLYBZFDSA-N	475.585	5.409	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	4065192	MSQSBWDAWPKGEI-SSOJOUAXSA-N	468.906	7.338	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8424923	PJOGJEMEZVEDPT-NEKDWFFYSA-N	455.598	6.233	30	50	JKEA	
C(=N\c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1)\c1ccc(OCc2ccccc2)cc1	25694302	NNYFVEVPHFPPQH-BPKJJUIGSA-N	496.610	8.346	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1OC)C(Cl)(Cl)Cl	97950901	PWLLVLXRXARZTF-QHCPKHFHSA-N	493.947	8.011	30	50	JKEA	
O=C1c2ccccc2/C(=N/N=C/C=C/c2ccco2)[C@H]1C(=O)C(c1ccccc1)c1ccccc1	100644755	YPGSJOGQFHTNIX-XEJHVDGKSA-N	458.517	5.982	30	50	JKEA	
CC1(C)CC(=O)C(=C(C2=C(O)CC(C)(C)CC2=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)C1	220961820	ZJXHKFYUBXZZOG-UHFFFAOYSA-N	480.344	5.815	30	50	JKEA	
CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)SC1=Nc1ccc(N2CCOCC2)cc1	252640587	YVCHDNNHVYFMMO-YMTQWUKOSA-N	484.581	5.279	30	50	JKEA	
CO/N=C(/C)[C@@H]1[C@H]([C@H](C)[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257173244	HMHVRHXNTPHLFZ-WTCMHQKVSA-N	460.615	5.411	30	50	JKEA	
CCCCCCCCCCN1C=CC(=CC2=CC(=C3C(=O)c4ccccc4C3=O)CCC2)C=C1	685944418	JCNOFJCPKNJTSH-UHFFFAOYSA-N	455.642	7.883	30	50	JKEA	
N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775976657	SMGCFNQTIXRJBP-IZZNHLLZSA-N	478.571	5.868	30	50	JKEA	
CCOc1cc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C=O)ccc1O	1165519	MQGXRUKDKNWIJF-OLILMLBXSA-N	484.552	5.330	30	50	JKEA	
CC[C@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444035	ZRDIVPJEBHQCGH-URAOTHONSA-N	494.635	7.321	30	50	JKEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc(Br)ccc1OC(=O)N1CCOCC1	9272688	JJVOAGOAXHIURB-GORDUTHDSA-N	485.161	5.483	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013725	GJXDKUJFKIJQNR-PIKZIKFNSA-N	498.623	6.548	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1cccc(Br)c1	18197022	RTEVSVNQMAMNMV-UHFFFAOYSA-N	478.390	5.821	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760438	XPVGLNWTMINTRB-QDPGVEIFSA-N	494.547	5.700	30	50	JKEA	
FC(F)(F)C(F)(F)OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F	97976349	CGHGTHHVJHGUNI-PVQJCKRUSA-N	480.949	5.576	30	50	JKEA	
c1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCc3ccccc3C2)cc1	2050024921	IFDDABFSOAPDNK-IYOYZZHUSA-N	471.629	7.614	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	729576	TWQKDUQVTPTQCC-RZFZLAGVSA-N	450.947	6.110	30	50	JKEA	
N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1SCCN1C(=O)c2ccccc2C1=O	1000382	HACBKDVGVRTYTG-UHFFFAOYSA-N	451.507	5.269	30	50	JKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(CC(C)C)cc4)c3C#N)c3ccccc3n2)o1	2111564	QGDCNIPNYWXAMK-UHFFFAOYSA-N	491.616	7.854	30	50	JKEA	
C=CCNC(=S)c1c(-c2ccccc2)c2c3n(nc(-c4ccc(Br)cc4)n13)CCCC2	2597967	HXNAZVGCLLRTRU-UHFFFAOYSA-N	491.458	6.020	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2925775	LTGXTXHVJKDGOT-MZNJEOGPSA-N	470.396	6.308	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)C	15321598	YYEHPEMJAVSDMI-KXXXHFJOSA-N	464.562	5.103	30	50	JKEA	
Cc1cc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2c(nc3ccccc32)c1C#N	20131276	FOBXIQPAPFSFPS-UHFFFAOYSA-N	450.373	5.297	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1	101015326	GCNFSSWGPGVIPE-UHFFFAOYSA-N	477.780	9.193	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	848039	WAEMYDGMLNXCGQ-JIPXPUAJSA-N	474.601	5.076	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1	1170680	GCBLUFOTIPNLTC-UHFFFAOYSA-N	473.588	6.378	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013546	TVCGPGHAQQTTIS-CCLHPLFOSA-N	486.974	6.479	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1	12247888	PQFWDUPKICEPOA-UHFFFAOYSA-N	468.984	6.723	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	19831398	DMLKDQFVGGTHFZ-NIYFSFCBSA-N	471.578	6.075	30	50	JKEA	
CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1csc(C)c1C	20572848	MWNFJRAQRRABKN-UHFFFAOYSA-N	485.704	5.966	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	100871085	HLPCOQVXJYEDFV-QJOMJCCJSA-N	496.101	7.364	30	50	JKEA	
CCCCCCCCCCCCC/C=C\C[C@@H](CC(=O)O)C(=O)Nc1cccc2ccncc12	102312645	LZLVSPQVVVRZIJ-LAUMOQQDSA-N	466.666	7.912	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	709534	HIHNQKOFUMHHPW-MYUZEXMDSA-N	460.961	6.337	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br	1168434	IHTJBLFKLOOBPO-DWXRJYCRSA-N	475.386	6.437	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	1204113	IFRULVALOPGXBF-IQGLISFBSA-N	465.977	5.662	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2	1430155	MSOUBYRSXHKDLJ-IBGZPJMESA-N	474.626	6.061	30	50	JKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1	2542653	VPOXEFLVECTCDS-ZMOGYAJESA-N	488.794	5.642	30	50	JKEA	
C=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1-c1cccs1	2743556	JWKFFNPFJUUSST-UHFFFAOYSA-N	477.014	6.506	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1	2775417	MGHOBQGDYZDQFO-HSZRJFAPSA-N	482.374	5.039	30	50	JKEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl	2878159	PGMFQSUKQLMPHC-UHFFFAOYSA-N	465.381	5.175	30	50	JKEA	
CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O	8448974	AZKGSEUTUFKTQY-UHFFFAOYSA-N	480.561	6.473	30	50	JKEA	
COc1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	8995899	FNKUUSQFBNGLDW-MUUNZHRXSA-N	482.580	6.157	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC	14541456	MCUREAARHYCMII-FQEVSTJZSA-N	492.620	5.197	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1	16671313	RFPLZMZZYLAXNZ-QUALYTPQSA-N	458.561	6.947	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccs2)cc1	18084763	MYPHITKDWUVLHC-WINIVTDRSA-N	485.609	5.460	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	19761957	YTUDVERPOMYTCB-FNZWTVRRSA-N	480.004	5.909	30	50	JKEA	
CCCCCCCN(C(=S)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O	59835331	XHYCIBAQHKWODT-DEOSSOPVSA-N	499.652	5.916	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	101022603	JVUWAFZAMIRPNT-GOSISDBHSA-N	466.906	6.153	30	50	JKEA	
Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNc2oc(-c3ccccc3)nc2C#N)c(C)c1	1857799035	KXFDYPHXCQTVNQ-UHFFFAOYSA-N	459.553	6.603	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccccc2)cc1	2544476	CTEZFGZXTLENOK-WPWMEQJKSA-N	455.539	5.388	30	50	JKEA	
C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCc1ccc(Cl)c(Cl)c1	2859720	RWXRXOKLRLQZFH-UHFFFAOYSA-N	451.354	5.132	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	27547776	RHNKETPYPMXLIC-DEOSSOPVSA-N	497.561	6.014	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	33352498	WBOOBEXHZJACMM-CJLVFECKSA-N	461.612	5.715	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1	35973805	RYCXKTQRCATCCL-GTQUEGJOSA-N	484.423	6.697	30	50	JKEA	
COc1ccc(-c2ccc(OCc3cc(/C(O)=N/S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1	43203641	IXDVRRPNWPOPGV-UHFFFAOYSA-N	492.553	5.240	30	50	JKEA	investigational
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1	2111006	HLRHHXZDDDZEED-INIZCTEOSA-N	482.634	6.087	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N(c1ccccc1)C(C)C	2508665	VDXCPUMRWBPMRM-UHFFFAOYSA-N	490.460	5.917	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8415486	JFSMCVXNKWKQKR-RXFWQSSRSA-N	453.517	5.221	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C	9339607	YFDXDSURVGCAPP-SFHVURJKSA-N	469.906	5.104	30	50	JKEA	
C=C(C)CN(CC)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1	14967335	YGTAVQNCKUDVBX-UHFFFAOYSA-N	464.631	5.204	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1	19798172	INNQNHQEXVCSJO-PUIUQNQWSA-N	458.602	5.456	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	847671	GFRPUCYBNXOADN-CCLHPLFOSA-N	491.584	5.113	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1	2085390	KZKAEMSTYUFCJP-IBVKSMDESA-N	496.003	5.290	30	50	JKEA	
CCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	2406591	VOOGYQOEDKQOQS-QHCPKHFHSA-N	453.589	5.110	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)s1	9186497	WRCYPDYWEIMHMG-MRXNPFEDSA-N	490.766	5.045	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CCC)c3ccc(Br)cc32)SC1=S	100871556	PYXODQPLGICRKM-ZCXUNETKSA-N	481.481	5.748	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCOCC1)CN1CCCC1=O	101018315	LYHHVWCLCVTKIG-HHHXNRCGSA-N	494.761	6.114	30	50	JKEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)C=C[C@]3(C)[C@H]21	257348958	KJIRZJKRURWDIA-BWTGPMSPSA-N	456.711	7.240	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	1107172	NPGAAHDIJIJNCV-OQRWROFFSA-N	485.496	5.312	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCCC2	2755748	VIJBQJPCSSTIMP-UYAOXDASSA-N	485.535	5.998	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	4133497	BJRVQZZLZBNBLX-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8413072	WHNJOFNXEAAEGV-QFIPXVFZSA-N	496.405	5.095	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1	8738394	AWWVYLLSOMZOQN-FQEVSTJZSA-N	457.288	5.306	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)cc1Br	8846448	HJZBUUAHBOTMLP-OAQYLSRUSA-N	498.760	5.899	30	50	JKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1ccc(OC)cc1OC)C2	14990178	AURJIRKZDLQCAA-UHFFFAOYSA-N	477.582	5.178	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	42851758	PFCVZKFJHRCLCC-PGOIBATFSA-N	472.710	6.060	30	50	JKEA	biogenic,in-vitro
COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F	118916416	UYITYRCVDQMGBD-LQLHVQGTSA-N	458.589	7.292	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SC[C@H](O)Cn1c2ccccc2c2ccccc21	847227	YNVIWPJUPVHUQG-OAQYLSRUSA-N	454.599	5.316	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1	861003	IQKSWEVXAVPPOE-QLXKLKPCSA-N	464.487	6.694	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)c1C#N	1064211	JGXNLGZILSUSEU-HOTGVXAUSA-N	493.942	6.253	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4065037	UKRKJPBKQJBGPZ-JIPXPUAJSA-N	475.585	5.407	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928486	RWOHTRLFXRDBOE-JOCHJYFZSA-N	481.687	6.060	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1	8440914	FGYSKIRLMSBOLD-MHZLTWQESA-N	475.585	5.340	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O	8742241	YYQZYEFQLCUAKQ-AREMUKBSSA-N	491.584	5.147	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	15837675	XQJCMAVPDPDHLU-HRFSGMKKSA-N	470.519	5.965	30	50	JKEA	
COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(=O)O	16677419	RDQRJHQROQUVBL-WTTGCPTKSA-N	458.539	5.066	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1cccc(Br)c1	19841337	VIRVWDWWQDVRQR-UHFFFAOYSA-N	464.363	5.431	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC	101124659	CIXDAWUDFDMJTI-RELWKKBWSA-N	493.691	6.281	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@@H]3c2ccc3c(c2)OCO3)cc1	861015	JZTMANRDBQZJEA-LGGPFLRQSA-N	475.544	6.535	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2771889	VMBBLJRKDHJQOB-AFMDSPMNSA-N	496.003	5.672	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	2776080	DBCZEDHFMMPJOD-HHHXNRCGSA-N	453.538	5.430	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1Cl	2854570	DPSZBBUQBYMRRJ-UHFFFAOYSA-N	491.842	5.895	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2925350	DBXTTYNSLREUHE-UUOWRZLLSA-N	486.395	5.545	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	4133468	YHBLRLYVPYMZKQ-QFIPXVFZSA-N	480.952	5.194	30	50	JKEA	
O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(OCc2ccccc2)cc1	8763627	QJEFBRPABXWBOO-SDNWHVSQSA-N	482.885	8.094	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)cc1C	9370555	GSVBPFAOBXNAFO-MHZLTWQESA-N	484.596	5.910	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013710	UDFQJVBQDOZJOF-KPURRNSFSA-N	496.582	6.225	30	50	JKEA	
C=Cc1ccc(NC(=O)C(F)(F)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1	97950864	UZHQXCCIQLVIFX-UHFFFAOYSA-N	476.217	5.200	30	50	JKEA	
CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cccc(Br)c3C2=O)c1	100544793	UTHNMPDEVVWMNC-UHFFFAOYSA-N	499.449	7.109	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3C#N)n2)cc1	170623843	ZIWQOVJWXODDJS-UHFFFAOYSA-N	451.473	6.368	30	50	JKEA	
C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccc(OCc2ccccc2)c1	239174184	PLYPCLDRALUXOL-UHFFFAOYSA-N	459.593	5.987	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O	709616	RCAUWRILWVSLSD-RKOGDMNLSA-N	486.524	5.118	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	1203952	KXVVEVYGAVLCCG-SJQPRBQBSA-N	475.585	5.494	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	2845075	ZIXWZEJLTGVUDZ-NFQMXDRXSA-N	473.569	5.992	30	50	JKEA	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	2989552	HJYRUSKSBHCLCP-LICLKQGHSA-N	463.298	5.150	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	12382753	ZJVJFDIKGSVXES-JOCHJYFZSA-N	491.415	5.311	30	50	JKEA	
CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](=O)(O)OC	15546241	XPTFBVFCGHXMRK-OAQYLSRUSA-N	492.556	7.195	30	50	JKEA	in-vitro
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)cc1	19878995	ZDGAXWKIHBKFCP-PLRJNAJWSA-N	484.625	5.950	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl	19880728	DCEWKQOSFUJHEE-SIBVEZHUSA-N	496.003	5.290	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnc5ccccc35)CC(=O)O4)C2=O)c2ccccc21	253410501	NKTCDFMBEUAOSA-DHNPSKQRSA-N	472.500	5.784	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc1OC	709939	DVSIYWDOMYVZHA-OQRWROFFSA-N	462.496	5.962	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc(-c3ccccc3)cc2c1=O	710369	NXNFMPZDIFLBAY-UHFFFAOYSA-N	451.548	5.181	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)c(OC)c1	1170618	QIKSJXBGAXKCRI-JOCHJYFZSA-N	494.341	5.249	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1	1439965	YVOLFDIJTCHVMU-UHFFFAOYSA-N	462.406	5.422	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1	2190942	NJXVZPFLOKJMLC-SBUREZEXSA-N	488.074	6.059	30	50	JKEA	
C=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Br)cc4)nn13)CCCC2	2244642	OBCFQWZNAFGHJC-UHFFFAOYSA-N	491.458	6.020	30	50	JKEA	
COc1ccc(I)cc1/C=C1\N=C(SCc2ccccc2)SC1=O	2834916	UEAFFZYFMBGLGU-GDNBJRDFSA-N	467.353	5.204	30	50	JKEA	
CN1/C(=C2/S/C(=N\c3ccc4c(c3)OCCO4)N(Cc3ccccc3)C2=O)Sc2ccccc21	2908490	LJMGAHLOWMEJEY-SCMILFJUSA-N	487.606	5.632	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	2927630	DKGSCZMYKPYYSH-FNZWTVRRSA-N	491.609	5.073	30	50	JKEA	
C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC	2991633	YWLUKGYUJMTOCB-UHFFFAOYSA-N	498.417	5.293	30	50	JKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccc(OC)c(OC)c1	5354701	LREHYXREGDTBCK-UHFFFAOYSA-N	456.590	6.072	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O	8430582	NOTYDSSHAUZOLV-SHACYNPGSA-N	466.990	6.485	30	50	JKEA	
Cc1c(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1/C=N/Nc1ccc([N+](=O)[O-])cc1	12372107	ZGTPEOMGUXFGBO-BKHCZYBLSA-N	460.494	5.629	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	19761238	ASLDUKCWEUMMEJ-BIUIGEDTSA-N	484.423	6.697	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1	19761588	AMYWHFYWSGWPSB-KOSHJBKYSA-N	451.950	5.273	30	50	JKEA	
CCCCCCCCCCCC[Si](c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1	169818475	FBDZOXSEVBTAIT-UHFFFAOYSA-N	482.706	7.495	30	50	JKEA	
CCCC/N=C(C)/C(C(=O)c1ccccc1)=C(\NB(c1ccccc1)c1ccccc1)C(F)(F)F	225494576	MTXMKODDYXQQIV-OMFVTFRLSA-N	476.351	5.342	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C	631286	MNNBUCOIANOKPU-IBGZPJMESA-N	496.972	5.373	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccsc2)cc1	1140772	LKZMVNCIUVMVMF-KBMIEXCESA-N	491.634	5.923	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC	1186067	MUKMFQBGGUXOAW-QFIPXVFZSA-N	494.341	5.249	30	50	JKEA	
O=C(C[n+]1ccc(CCS[C@H]2Cc3cccc4cccc2c34)cc1)c1ccc([N+](=O)[O-])cc1	2810252	MRSMFTOFSRMZRP-SANMLTNESA-N	455.559	5.492	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1	4081920	KPACNFFWOQBDGQ-HFJWLAOPSA-N	480.486	6.573	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1c[nH]c3ccccc13)N(C(=O)C1CC1)c1ccccc1N2	9066323	TYXBHWAYFSJVLY-IIMAJNMQSA-N	473.576	6.479	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	9271948	XOGHRXKUUPBKQB-HXUWFJFHSA-N	492.280	6.795	30	50	JKEA	
COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	12419621	RYDZJFFNFNMZPU-NHDPSOOVSA-N	473.428	6.744	30	50	JKEA	
O=C1/C(=C/c2cc(Cl)cc(Br)c2O)S/C(=N\c2ccccc2)N1c1ccccc1	15015544	QCNAGVGULGKBBF-TVNBHEQGSA-N	485.790	6.617	30	50	JKEA	
F[C@H](C(F)(F)F)C(F)(F)C12CC3(F)CC(F)(C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2	100858017	QRFOUMBJIXTMMF-VJJPLPIASA-N	472.260	6.829	30	50	JKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1	1848443447	SLKZFLHGMSOVND-XKZIYDEJSA-N	486.476	5.369	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(F)cc1	8927775	IWPSVCSRWCCYPW-SANMLTNESA-N	471.601	6.839	30	50	JKEA	
CCCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OC)cc1	8995446	RLOZEWQURAXNON-OLILMLBXSA-N	454.570	6.464	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9934328	IGBLNRMSAJNGJN-MNNSJKJDSA-N	460.533	6.494	30	50	JKEA	
CCOc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2	12412458	KLEOVCFPJKWHOY-HXUWFJFHSA-N	488.653	6.451	30	50	JKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1	14744204	OTCFBDRMTGFIGQ-XXBNENTESA-N	490.604	5.145	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760441	XPVGLNWTMINTRB-LXFBAYGMSA-N	494.547	5.700	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C	24116162	NXBFOGPFBDPOCE-DEOSSOPVSA-N	483.008	5.133	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC	85482383	JRTVEUGOGWTHTR-UHFFFAOYSA-N	452.808	10.712	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	672286	RFPYKQVIALGMBE-PBBNMVCDSA-N	469.585	6.046	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1Cl	1202624	BQZRTSMOCNOXGZ-QRQCRPRQSA-N	472.368	5.537	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OC)cc1	2542624	XDGDHIPYVLSLFN-JVWAILMASA-N	498.004	5.677	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	2806031	IDGRTRSFAZCIQN-BXKMTCNYSA-N	499.654	5.120	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2ccc3ccccc3c2)[C@H](C#N)c2c(Cl)cccc2Cl)cc1	4546624	PFIWTYNMAXZESF-ZEQRLZLVSA-N	474.387	7.819	30	50	JKEA	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCCCC2)cc1	6142199	VXIRYSYAJGWXEA-DXWCKFLSSA-N	484.625	5.842	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1O[C@H](C)CC	8444397	MDYYBDCIRXDYDJ-IIMAJNMQSA-N	488.672	7.587	30	50	JKEA	
COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)c(OC)c1	13305391	XITYCSKVTOXTHH-OGLMXYFKSA-N	470.529	5.291	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	15746195	FQBZNKAGPKHWLK-OOWIMERYSA-N	470.572	6.897	30	50	JKEA	
CN(C)c1ccc([C@H]2NC[C@@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1	55212189	NHAFLDDHDMHTGN-KKSFZXQISA-N	490.576	5.546	30	50	JKEA	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1	204638690	BVMACBYRMAEAKX-UHFFFAOYSA-N	470.296	6.002	30	50	JKEA	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1	2842872	XUEKFAPKOHSNMQ-HXUWFJFHSA-N	459.527	5.083	30	50	JKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	4177973	QAANDYPHGAULJT-WINIVTDRSA-N	450.494	6.087	30	50	JKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)c1ccccc1N2	9301793	OCVLJZYSDAGPFK-IQMFZBJNSA-N	497.429	5.651	30	50	JKEA	
Fc1c(F)c(Oc2ccc(OC[C@H]3CO3)cc2)c(F)c(F)c1Oc1ccc(OC[C@@H]2CO2)cc1	22205294	MAFYABIIAHABJA-HDICACEKSA-N	478.394	5.383	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	1107189	BCKHTYRGNANSPX-AREMUKBSSA-N	458.602	5.143	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Br)c1	1132695	GWTZYHFSJUHYIZ-KOSHJBKYSA-N	496.401	5.382	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175738	RCVRXFPDIHQHQI-QYBDOPJKSA-N	458.558	5.888	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1	2190641	XTCURHDHQWSCHM-HHHXNRCGSA-N	475.585	5.203	30	50	JKEA	
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C#N)cc1	2789360	MZLHAZKIAHRFAI-CQSZACIVSA-N	476.985	7.121	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)(F)Cl)cc1COc1ccc(C(C)C)cc1	2791834	ZTXAJVOEFHVPBM-OPEKNORGSA-N	466.941	5.448	30	50	JKEA	
Cc1c2cccc1CSCc1c(C)c(c(CCCCC#N)c(C)c1CCCCC#N)CSC2	3132404	CDGLLBJRKIFHIY-UHFFFAOYSA-N	476.755	8.265	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OCC)Nc1ccccc1-2	3460391	GIOXHBIOOCBPMM-IBGZPJMESA-N	471.380	5.481	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3977871	MPDGHEJMBKOTSU-AOLSMHRZSA-N	470.694	6.413	30	50	JKEA	endogenous,in-man
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4064381	VSNYRUACCDHCIS-LGGPFLRQSA-N	454.570	6.464	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	8743388	ZJVJFDIKGSVXES-QFIPXVFZSA-N	491.415	5.311	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccnc2)cc1Br	8846431	AZJVCTMBIYLVPF-HXUWFJFHSA-N	483.749	5.589	30	50	JKEA	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)c1	12343920	GLUALTIMEGYOEH-XMMPIXPASA-N	457.913	5.757	30	50	JKEA	
C=CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2	14987165	WRRCHVNPVDJBRY-QFIPXVFZSA-N	470.516	5.470	30	50	JKEA	
CCCc1cc(N2CCN(Cc3cc(Cl)ccc3OC)CC2)n2c(nc3ccccc32)c1C#N	19809226	HDXAKORZPARTDS-UHFFFAOYSA-N	474.008	5.296	30	50	JKEA	
N#Cc1c(-c2ccccc2Cl)c2cc(Br)c(O)c(Br)c2oc1=O	253470569	GYYSUQMQFXUVML-UHFFFAOYSA-N	455.489	5.216	30	50	JKEA	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	1015009	OKVJCUMRQDMINM-UHFFFAOYSA-N	465.465	5.652	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1OC	1429756	XVSGRMDUBCFXME-IBGZPJMESA-N	490.625	5.824	30	50	JKEA	
CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc3ccccc23)NC1=O	2752716	JLGSLODWNMJUQL-DEDYPNTBSA-N	453.361	5.893	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Br)c2)sc1C	9067311	FKXJQQZWPYOAAD-INIZCTEOSA-N	475.389	5.367	30	50	JKEA	
CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1	12401663	KRIYWZLXLGVCKL-OAHLLOKOSA-N	462.040	5.856	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	19761962	YTUDVERPOMYTCB-IBVKSMDESA-N	480.004	5.909	30	50	JKEA	
N#Cc1nc(COc2ccccc2F)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	20327637	NFQRBUJHGREBAA-UHFFFAOYSA-N	468.532	5.176	30	50	JKEA	
COc1c(Cl)cc(Cl)cc1/C=N/c1ccc(/N=C2/c3ccccc3C(=O)[C@@H]2c2ccccc2)cc1	105618100	IQKCFYPDLMJOLN-FPJIHTOSSA-N	499.397	7.854	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	654587	NHGGMQREABJAAP-WTYVLRPYSA-N	467.525	5.905	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc3ccccc23)cc1OC	781103	LWVQULLXFUCDED-BGOLNKOXSA-N	476.576	6.837	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(Cl)cc2)cc1	861414	LMYNVZKFTONLFH-RXFWQSSRSA-N	480.004	5.909	30	50	JKEA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1	1434800	SWIBZQLXQNJJBO-DCFHFQCYSA-N	454.526	5.461	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2542900	VYHDZYAEXXYAEY-LGJNPRDNSA-N	488.396	5.850	30	50	JKEA	
COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OCc1ccccc1	2878268	AAFLQNXVYPTKKY-DHDCSXOGSA-N	497.379	5.212	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(C)cc2)cc1	4068362	ZWQHIDVGJMNFGB-FYBSXPHGSA-N	493.603	6.109	30	50	JKEA	
COc1cc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC	4110521	WNRPXUVZAKVTPL-CRYYWNKWSA-N	488.540	5.226	30	50	JKEA	
CCCCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	8444117	QLPURPXQAOVQLM-WBBHLRKXSA-N	480.608	6.786	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	8837613	ZWXGBYYOLJRXSQ-HSZRJFAPSA-N	457.401	6.792	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC	18285558	OIBFQQVVLVEPFR-XRHLQHRESA-N	460.961	6.337	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C4\C(=O)Nc5ccc(Br)cc54)c3c2C1	25580613	LSDQCBQVAVQHCM-LBPRGKRZSA-N	498.450	5.763	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97994407	TUMODSDJKLJKEI-KRWDZBQOSA-N	468.878	5.545	30	50	JKEA	
C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1	634040	UNDHJHICISFLLI-SANMLTNESA-N	467.521	5.502	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccc(OCC)cc1	672782	RAEIZBBPTBBVFC-UHFFFAOYSA-N	474.586	5.326	30	50	JKEA	
C[C@@H](NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N)c1ccccc1	804079	VHHQYUDOUZMAPK-CQSZACIVSA-N	485.487	5.337	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCC)cc1	844188	IUMDBTWZESGCPA-CLOONOSVSA-N	465.977	5.663	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc4ccccc4s3)nc21	1141709	GWNPATSJBSNIIU-QGZVFWFLSA-N	460.588	5.285	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C)cc1	1168140	FLEDSEDEKIQGNQ-UHFFFAOYSA-N	499.651	6.556	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1	1431223	IINUICUEPWMUFS-UZTOHYMASA-N	492.015	6.196	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1456961	IHEAMWFNSHEPHK-CCLHPLFOSA-N	482.536	5.377	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2061488	MTDFQUMFMFLPDF-BTYSJIOQSA-N	498.022	6.488	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	2770068	QKPMINYKQYRTLL-DEOSSOPVSA-N	467.949	5.069	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCOc3cccc(OC)c3)c(Cl)c2)SC1=S	2960908	DRZMXOUNIULKCY-XDHOZWIPSA-N	496.437	5.847	30	50	JKEA	
C#CCOc1c(Br)cc(/C=C2\SC(Nc3ccc(C)c(C)c3)=NC2=O)cc1OC	2975167	DCNRRQMSOZVMBE-UNOMPAQXSA-N	471.376	5.169	30	50	JKEA	
C=CCN(CC=C)C(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)/C=C/c1ccccc1	12444695	KHACAJFNDIZGKX-OUKQBFOZSA-N	466.006	6.033	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC=C)C2=O)cc1	33352544	YZOPRLCMXXDUJA-CJLVFECKSA-N	459.596	5.491	30	50	JKEA	
CCCCCCCCCCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12	97950960	AYLGPOOHNXWBNX-UHFFFAOYSA-N	474.737	9.123	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1	100562002	IYASPGXQVGMFOY-IQGLISFBSA-N	481.976	5.369	30	50	JKEA	biogenic,in-vitro
COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O	253411977	PMAVGXHNIZDEMV-PMIGXTIBSA-N	451.478	5.244	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1	1026724	SJEVBVCNNRYXNA-MMTVBGGISA-N	453.542	5.633	30	50	JKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)c(C#N)c1C	1073887	MRRFISLBLKOIKS-UHFFFAOYSA-N	483.597	5.581	30	50	JKEA	
COc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CCCC4)cc1	1771351	WULGZCZHHYBWMR-UHFFFAOYSA-N	459.596	5.499	30	50	JKEA	
CC(=O)Oc1ccc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc1Br	2833987	BAGGOGAMJGNZLS-SXGWCWSVSA-N	482.808	5.932	30	50	JKEA	
CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC	2879275	KCUMDHFXPSMUDX-UHFFFAOYSA-N	465.634	6.190	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21	8443260	HRAQAOHXKYTYNS-UHFFFAOYSA-N	451.555	5.623	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccs2)cc1	20322876	BKLBOQKPGQUKTD-QYBDOPJKSA-N	475.566	5.455	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	35973813	ZKWBSCFWIXQZRI-QTYTWSNFSA-N	493.987	5.772	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	847992	DXFKKXSULLBBRN-KBMIEXCESA-N	494.429	6.010	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@H]3c2cccs2)cc1	1412685	IVDNOKNMFQRSSG-PPHZAIPVSA-N	458.583	5.986	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)cc1	2578234	PSERSSHWIGDIIL-UHFFFAOYSA-N	465.593	7.454	30	50	JKEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cccc(Cl)c1Cl	2791444	JAICVFVMJFIBDF-PGGKNCGUSA-N	473.332	5.714	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)c(OCC)c2)SC1=S	2856456	KCPCKCKGYKQUGV-UDWIEESQSA-N	480.438	6.358	30	50	JKEA	
O=C(C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)N=C1O)Nc1ccccc1C(F)(F)F	8385034	ODWOLQNMRLYCNO-CTOFZRSPSA-N	460.481	5.203	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1cc(OC)c(OC)c(OC)c1	20419166	NLAWKNXQOSCMGX-UHFFFAOYSA-N	494.642	5.881	30	50	JKEA	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1	101021598	YWJHCTOMRWTILI-IIBFOZGVSA-N	485.367	5.112	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	1107182	ADWOICVCYRZZCG-CRYYWNKWSA-N	471.513	5.592	30	50	JKEA	
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2	1118346	TWADIPCFLQEPMY-QLJPJBMISA-N	450.391	5.532	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	2501872	IIYJCWYEXFYHGP-NRFANRHFSA-N	477.586	5.326	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1	9236080	DLBASOZHTSIVMR-AREMUKBSSA-N	468.553	5.548	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	12648788	UHSZUPHJTPXZPU-LGGPFLRQSA-N	481.552	6.214	30	50	JKEA	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	14088377	AVTYJIKCGSFKSS-UHFFFAOYSA-N	499.017	5.841	30	50	JKEA	
C=C(Cl)Cn1c(=O)c(CNCc2ccccc2C(F)(F)F)cc2cc(OC)c(OC)cc21	14957742	DRUQWIDSRKAYBO-UHFFFAOYSA-N	466.887	5.080	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16247118	PFHWNZCGULLPON-JOCHJYFZSA-N	496.357	5.609	30	50	JKEA	
CCOC(=O)c1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)o2)cc1	20602012	USVGARUKFSDZGL-UHFFFAOYSA-N	487.596	6.097	30	50	JKEA	
CCCCCCCC[Sn](Cl)(CCCCCCCC)CCCCCCCC	169877497	MCNGJXAXOJDJKO-UHFFFAOYSA-M	493.836	10.252	30	50	JKEA	
CCOC(=O)c1[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc2c1CCCOc1cccc2ccccc12	204192941	MMJMENWIYROGLC-UHFFFAOYSA-N	499.416	5.809	30	50	JKEA	
C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1	226341440	FZRIREGEIXGNHS-ZZXKWVIFSA-N	474.565	6.178	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	717044	BPOZOAGOPKFKDE-KDYSTLNUSA-N	485.605	5.862	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S	2672938	MDRLESUXNDSNCR-KQWNVCNZSA-N	453.592	6.080	30	50	JKEA	
C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2	2986986	PBDRTDQULNNVII-GOSISDBHSA-N	454.611	6.105	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	8440600	JMPUIRYWWOXSLF-DEOSSOPVSA-N	463.574	5.164	30	50	JKEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	9012714	KYDGKWDOXPIXMW-FBCYGCLPSA-N	488.592	5.000	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	9270348	NIXQQPYSJVDJGW-MHZLTWQESA-N	491.547	5.143	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	13319847	HKILUHWOAMNICD-QFIPXVFZSA-N	470.400	5.940	30	50	JKEA	
Cc1ccccc1-n1c(N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)nc2ccccc2c1=O	16666932	TXXGQTQMUKVZBN-RGXNXFOYSA-N	496.574	5.993	30	50	JKEA	
O/C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)=N\c1nnc(C2CCCCC2)s1	20435780	PBSCUVXYENDYMI-UHFFFAOYSA-N	468.454	5.298	30	50	JKEA	
CCCCCCCCCCCC(=O)N[C@@H](Oc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl	100312555	YDPKTEGAGBGIFA-NRFANRHFSA-N	464.861	7.001	30	50	JKEA	
CC1=CC(C)(C)N(C)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226073803	NQRAGPZQJHPSHM-SANMLTNESA-N	452.602	6.326	30	50	JKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533339	ILBQPUONEWYHNJ-QBBPNXHKSA-N	456.652	5.061	30	50	JKEA	biogenic
COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)CC(C)(C)C2	1176065	KURZEBOSNXGDAQ-HSZRJFAPSA-N	484.518	5.957	30	50	JKEA	
CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	1795605	IMDFZWSDHGPNHO-JOCHJYFZSA-N	474.007	5.455	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br	2757956	BQJATQCCSQGAMN-FQEVSTJZSA-N	478.452	5.349	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OC	2925660	BLSJWNQRDLCLDX-FNZWTVRRSA-N	477.626	5.353	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	8415112	RQNSVZZHFSLKDL-JOCHJYFZSA-N	488.937	6.602	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8922366	VHFZKOOQMVOTSL-GDJIYFAZSA-N	485.515	6.045	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8934916	YDKPQQMBZXCVTQ-AREMUKBSSA-N	489.612	5.971	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	9370779	MJKWKUSGCYSRKK-IBGZPJMESA-N	467.978	5.580	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013576	NWBJTZQCIDKQJU-NFQMXDRXSA-N	486.974	6.479	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2	14055708	PNUVNNYGAJZEDQ-CQSZACIVSA-N	459.040	5.702	30	50	JKEA	
CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	43443248	CWRVUMYBNHZJOL-UHFFFAOYSA-N	469.188	5.277	30	50	JKEA	
C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4sccc4C#N)n(-c4ccccc4)c(=O)c23)C1	1801676	JENOWVRZKPEZPU-AWEZNQCLSA-N	492.651	5.236	30	50	JKEA	
Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1	8396838	SZKUDZXKGBQANQ-UHFFFAOYSA-N	479.399	5.733	30	50	JKEA	
Oc1ccc2ccccc2c1/C=N/Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1	8927068	AVOPGVRSRAAVSG-STBIYBPSSA-N	495.380	6.878	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCc1ccccc1	9380604	WJAQIFXSSWTOGA-MHZLTWQESA-N	491.547	5.143	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)cc1F	9472395	KUFSKCFDFNNBFL-HXUWFJFHSA-N	470.294	5.268	30	50	JKEA	
C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)OC1(C)C	15216702	VBTMMYSERQFPPK-UHFFFAOYSA-N	488.580	6.852	30	50	JKEA	biogenic,in-vitro
c1ccc(C(NCCc2c[nH]c3ccc(OC[C@H]4CO4)cc23)(c2ccccc2)c2ccccc2)cc1	19300158	SKABPGQSLFTFTE-LJAQVGFWSA-N	474.604	6.070	30	50	JKEA	
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccccc3)CC[C@@H]1N2C(=O)c1ccccc1Cl	239377984	OIYSDAXUGPPGTE-NEEWURRISA-N	459.997	5.494	30	50	JKEA	
COc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OCc1ccccc1	244659461	HDDNIPBJUTTYMC-UHFFFAOYSA-N	489.619	5.996	30	50	JKEA	
CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C	252694861	QXSNOJKVEVATLM-NNVXQWQBSA-N	455.727	7.707	30	50	JKEA	biogenic
CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	651941	NYHUOVDGHFNILE-RNWIMVQKSA-N	499.607	5.849	30	50	JKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc1	709604	NIVRUGCPUFLHMO-XRHLQHRESA-N	456.567	6.117	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccs1)N(C(=O)Cc1ccccc1)c1ccccc1N2	718119	KPACZAZGZJXFKY-FWUCURJTSA-N	490.628	6.891	30	50	JKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2743833	FJCIDNKSNMUFFC-UHFFFAOYSA-N	479.561	6.973	30	50	JKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)nc1C	8779368	ZRFYZTNXNBEMHM-IBGZPJMESA-N	494.956	5.231	30	50	JKEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	13303636	QBWLWXHTEDANPQ-FMIVXFBMSA-N	475.298	5.762	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CCCC2=O)N1	19832272	TWJUDMXHUOZYNK-MUUNZHRXSA-N	476.580	5.642	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(SC)cc1	20482318	VTGSFKQTYOLWEN-MZNJEOGPSA-N	468.018	5.987	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	626785	JNYZALMXPWIHOC-AREMUKBSSA-N	461.558	5.194	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cccc(C)c3n2)cc1	2317994	UMDIJHQBVWWPRD-UHFFFAOYSA-N	493.647	8.071	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757729	CHDLRQNXTGFNAS-HRFSGMKKSA-N	492.015	6.283	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C	9086140	KNLSSJZADRXNOR-HHHXNRCGSA-N	498.623	6.253	30	50	JKEA	
Cc1ccsc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CC(C)(C)C2	12463223	SHEFNTZMJXUJOX-SFHVURJKSA-N	478.683	6.812	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547749	NQLKSFUVZUKRMY-DCFHFQCYSA-N	497.526	5.734	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	97950889	LNIGTYACXQWISY-NRFANRHFSA-N	494.891	7.520	30	50	JKEA	
C=CCCCCCCCCC[C@]1(O)[C@](O)(CCCCCCCCC=C)[C@H]2CC[C@@]1(C)C2(C)C	104309014	ZRMQBHFMJMSPOA-MUFAAYGBSA-N	460.787	8.908	30	50	JKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1CC2(CCOCC2)C[C@H]1CNC(=O)c1ccccc1CC=C	1875293930	IGCIDEWZXVFWKE-DQEYMECFSA-N	466.666	5.171	30	50	JKEA	
N#C[C@H](C(=O)c1cc([N+](=O)[O-])ccc1SCC1CCCC1)c1nc2cc(Cl)ccc2s1	2325866867	CISYNHHLRSBWAH-QGZVFWFLSA-N	471.991	6.630	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	709535	HIHNQKOFUMHHPW-XRHLQHRESA-N	460.961	6.337	30	50	JKEA	
Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(Cl)ccc23)c1C#N	1073348	SPYIUWOHZOYSTD-UHFFFAOYSA-N	489.988	5.454	30	50	JKEA	
COc1cc(Br)cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1OC	2833916	AWJOGDFIHPVFJY-DHDCSXOGSA-N	450.379	5.370	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br	2892530	UNKDCNCZTOGOKI-VWLOTQADSA-N	462.387	6.920	30	50	JKEA	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O	9296115	AZSAVEWSGJCPGZ-QJOMJCCJSA-N	485.561	5.127	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1	20351696	WZDQJEYJFNJYAF-NQHRYMMQSA-N	487.596	5.181	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc(F)ccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1	35913040	IYQOKKQTVWYHRW-OWWADGOUSA-N	485.552	5.110	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97950687	ICVUVJGTOYPWLX-OAHLLOKOSA-N	493.715	6.453	30	50	JKEA	
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(OC(=O)c3ccccc3)cc2)=C(O)C1	101305373	BUUMXBOUMWXULV-UHFFFAOYSA-N	488.580	6.392	30	50	JKEA	
CC(C)[Si](C#CC(C#C[Si](C)(C)C)=C(Br)Br)(C(C)C)C(C)C	169982867	BGBHHGSVSNALEZ-UHFFFAOYSA-N	462.418	7.090	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	627036	XPSNCIKNZVVTFI-UHFFFAOYSA-N	474.395	5.137	30	50	JKEA	
O=C1c2ccccc2N[C@@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)N1O	653783	XAJXPQYRSNGXOX-HSZRJFAPSA-N	475.346	5.317	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2)c1	996362	VXQLDPBQQWLHBV-AREMUKBSSA-N	475.585	5.441	30	50	JKEA	
C=CCn1c(CSc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1SC/C=C/c1ccccc1	1792984	SAPDOKLWZDCCAB-JXMROGBWSA-N	493.683	5.349	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	2788683	VXHJHVFOLDQHDX-CPJSRVTESA-N	482.045	5.998	30	50	JKEA	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	8430971	IFRSWQKWIQZJHA-PMERELPUSA-N	480.608	6.471	30	50	JKEA	
C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC	8437424	HLOAVQWXGSVHFK-OAQYLSRUSA-N	465.933	5.045	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)s1	8738347	WBOKJXWNJLJJTB-JOCHJYFZSA-N	477.586	5.540	30	50	JKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	8860523	RZNRKXGAJMGLIM-RUZDIDTESA-O	496.690	6.339	30	50	JKEA	in-vitro
O=C1CCCC2=C1[C@@H](c1c(Cl)cccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2	9680438	QFWAWIXSARREQF-RUZDIDTESA-N	463.364	6.810	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1	18172512	JFXZBHQMTDIWTH-YKGWIAGDSA-N	466.581	6.314	30	50	JKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@H]1CO1	95681699	AVKVPTNDWAGIMH-BYPYZUCNSA-N	488.162	5.114	30	50	JKEA	in-vitro
CCCCCCCCCCCC[S@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1	100815653	BMJYTPCJPIAGED-WJOKGBTCSA-N	477.736	7.440	30	50	JKEA	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(/C=C/c4ccccc4)cc3)N(C)C1=O)S2	106480707	GJWVLZCAFDCVQT-PAFUMOHGSA-N	485.634	6.470	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](C)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253609819	ZFEOXZZUGSBRCR-NCQTUIJUSA-N	451.739	8.063	30	50	JKEA	
N#Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1	1772584329	GADGQEKPNKSGMT-UHFFFAOYSA-N	467.856	5.406	30	50	JKEA	
O=C(NC1CCC2(CC1)CCN(C(=O)C[C@@H]1CC[C@@H]3C[C@H]3C1)C2)c1ccc(C#CC2CC2)cc1	1875338468	YSSWXJNQRCWAQX-VPRVCQTCSA-N	458.646	5.166	30	50	JKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3cccc4ccccc34)N3CCOCC3)s2)cc1	2050024946	KBFAEYIDRYIJRN-MDVFONAFSA-N	493.607	7.180	30	50	JKEA	
COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1	1056905	WXSONDFAKQSPNW-LPHOPBHVSA-N	487.507	5.226	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC	1129902	IHFOVAJPOOAMHO-QYBDOPJKSA-N	477.557	5.144	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC(=O)c2ccc(C)cc2)c1	1304926	FVCMKJBPRIQIIM-RUZDIDTESA-N	479.532	5.346	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445959	JKCMLLRCOZINCX-HNNXBMFYSA-N	453.614	5.420	30	50	JKEA	
C[C@]12CN(Cc3cccc(Br)c3)C[C@](C)(CN(/C(S)=N/c3ccccc3)C1)C2	2485226	IOFWDHJQDPSCBY-ZRZAMGCNSA-N	458.469	5.601	30	50	JKEA	
CC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(OC(=O)c2ccc(Cl)cc2Cl)C1	2584067	LWFUUVAGPIVLQG-UHFFFAOYSA-N	466.342	6.451	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C)c(Cl)c1	2859239	PJAGBHVELGDUPJ-UHFFFAOYSA-N	467.809	6.131	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	17180359	SVAPJUOFTYQPFQ-MHZLTWQESA-N	485.540	6.408	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	20109662	LMZGTKSIJNHFDR-FNZWTVRRSA-N	471.578	5.559	30	50	JKEA	
C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1	639199	REQJFKIASNJVLI-UHFFFAOYSA-N	462.800	5.912	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(SC)cc2)cc1OC	812860	YTUDGGDPIZUYGU-WHLCRQNOSA-N	472.610	6.405	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1OC	1445925	BHCDBEFQUGWPLB-PPHZAIPVSA-N	451.522	6.408	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1	2370265	KAWBQGIAGLTNNJ-MPGAHLTBSA-N	475.639	6.104	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2544515	CNZCLOVQHZSFAY-LQKURTRISA-N	457.530	5.827	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1	2757378	MVVANODNUXCWDW-AREMUKBSSA-N	461.558	5.064	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1	5944482	QHUDLEBTQUXIRL-LQKURTRISA-N	463.578	5.439	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)c(Cl)c3)C2)[C@@H]1c1ccc(C)cc1	8846364	XQQZSPAWMPYSCO-NGOKVRLYSA-N	491.418	7.222	30	50	JKEA	
CC(C)(C)c1ccc(CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)cc1	8863657	MIQDSIDXIBKRGW-UHFFFAOYSA-N	458.627	8.078	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OCc1ccccc1	12385066	RQGYLJXDHNPZEM-STNVRERYSA-N	468.553	5.497	30	50	JKEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)C)cc1	16319543	UVDHFKGUBCQQDW-QFIPXVFZSA-N	469.651	5.194	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	33740568	FMJFAZQGUYXUIC-QGLIMSILSA-N	487.596	5.308	30	50	JKEA	
Cc1ccc2oc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)cc(=O)c2c1	781697	XBKQPHPQYRZKGH-OQRWROFFSA-N	454.551	6.142	30	50	JKEA	
C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2	1057649	BYSHEXWDSDAERF-UHFFFAOYSA-N	478.643	5.042	30	50	JKEA	biogenic
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(OC)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	1205215	GZWSTDSAHUWLKU-UHFFFAOYSA-N	485.624	6.594	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1	2771994	YZZKBLYWFLVETE-VWLOTQADSA-N	475.585	5.663	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl	2928141	DCEWKQOSFUJHEE-BCHFMIIMSA-N	496.003	5.290	30	50	JKEA	
CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444034	ZRDIVPJEBHQCGH-IIMAJNMQSA-N	494.635	7.321	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl	9046918	SWOJGNAZXKPJSA-DEOSSOPVSA-N	485.024	5.392	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	19880552	NGHNNCLUXBGQGW-MUAVYFROSA-N	479.576	5.800	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	22064408	XPCXMXPLAJHIMF-BVZFJXPGSA-N	484.423	6.554	30	50	JKEA	
CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC	114147734	OXBFEJBBKCRANO-SANMLTNESA-N	498.745	7.846	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	257198935	MHIYJJQLLXOWKA-UHUNYAJZSA-N	496.732	7.438	30	50	JKEA	biogenic
CO[C@@H](Cn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21)c1ccccc1	1776005421	IOVDDPVBBGQYJO-QHCPKHFHSA-N	481.943	5.750	30	50	JKEA	
O=Cc1ccc(C#Cc2cc(C#Cc3ccc(C=O)cc3)cc(C#Cc3ccc(C=O)cc3)c2)cc1	1848350144	RSQZINMBNWLMKM-UHFFFAOYSA-N	462.504	5.324	30	50	JKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-]	861529	ZIPJUSUJBLFLKU-HFJWLAOPSA-N	459.933	6.536	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O	1129854	QBUBTGKATIXMIP-IZHWHUGBSA-N	493.918	5.120	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC	1214285	GNKDWJAHLZCIRU-DNOBIOAJSA-N	494.513	6.702	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2926164	SJOPIKKFEZBHNY-UQBPGWFLSA-N	484.423	6.554	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O	2991816	BQFUYQNDUDYPRS-KGENOOAVSA-N	453.947	5.326	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8444467	PIFXHPRARWRRND-ACSYHNTCSA-N	499.567	6.669	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1Cl	9186450	WFNANJBTBUFGPE-HXUWFJFHSA-N	455.297	5.180	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416333	HTWKILCZZJQQNH-SSOJOUAXSA-N	476.548	6.027	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)Nc3ccccc3)n2)cc1OC	16400066	WSBMRTHJOQEPEQ-UHFFFAOYSA-N	487.503	5.777	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	86000429	BIRUBGLRQLAEFF-UHFFFAOYSA-N	466.835	11.102	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC	1142712	XRYKDIWCFLHMDO-VGSWGCGISA-N	453.629	5.703	30	50	JKEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	1166651	DWEDKOCBFDVNQG-UHFFFAOYSA-N	463.873	5.689	30	50	JKEA	
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2	1214408	RZHOZPSUSUTPRT-XBBWARJSSA-N	470.569	6.082	30	50	JKEA	
Cc1cc(-c2ccc(/N=C/c3ccc(C(C)C)cc3)c(C)c2)ccc1/N=C/c1ccc(C(C)C)cc1	2192892	CRTIRFBOGVBJKE-JTOYJDTJSA-N	472.676	9.718	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(NC(=O)c3ccc(I)cc3)cc2)cc1	10060519	XQKPANKPYHPTEB-SYZQJQIISA-N	483.305	5.448	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCN=[N+]=[N-]	220111545	ROAXENOUAALPLC-UHFFFAOYSA-N	471.727	7.625	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCCCCCCC2	2778406	VBVZFHMHCTXJDN-UHFFFAOYSA-N	497.615	6.949	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCCC	4065066	NSAXGXMHIDMEEE-ZBLYBZFDSA-N	459.586	5.790	30	50	JKEA	
CC(C)(C)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1	12381693	XZVKCKRUEZIBBR-MUUNZHRXSA-N	450.582	6.801	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416311	VIPWXHSVMUEEEL-CRICUBBOSA-N	476.548	6.027	30	50	JKEA	
O=C(C[C@]1(O)C(=O)C=C(c2ccccc2)N1N=C(c1ccccc1)c1ccccc1)c1ccccc1	15220778	ZDACKHZOULUHGW-HKBQPEDESA-N	472.544	5.326	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]12C	257348262	CZSQDAUGKJEDCI-OGFJAJPUSA-N	474.773	9.370	30	50	JKEA	
COc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2C)cc1OC	2295568	HZEIWZNHWSQYAP-VPMFTYDKSA-N	488.583	7.387	30	50	JKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	4637395	HEEVBMIOUFQNJI-AREMUKBSSA-N	486.518	6.364	30	50	JKEA	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)cc3)N(c3ccccc3)C1=O)S2	13475647	VYHNNUQGKBDDPP-QDJRPKQISA-N	461.568	5.580	30	50	JKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2C)CC1	96021478	JIHHYUIFXHZSIA-UHFFFAOYSA-N	493.699	7.206	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492121	XRKFVYSOSJXHRG-PVCBVMQKSA-N	481.721	6.498	30	50	JKEA	
CCOC(=O)COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	713090	YFRLUCPBVBWMMR-LJAQVGFWSA-N	485.580	6.100	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)ccc2OC)cc1	805513	MDTCHTXZDKBQGU-JMQGSBJISA-N	456.542	5.692	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	848154	ONKGDFWLPVMZAQ-FIPFOOKPSA-N	467.540	5.931	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	1176809	IPMXSMRTPQNPLK-HXUWFJFHSA-N	472.770	5.104	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl	2055168	GEVAZLMEJGGZFY-LJQANCHMSA-N	452.378	5.177	30	50	JKEA	
C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4	2271687	YOBAUEHZSBHTIX-OAHLLOKOSA-N	450.633	5.524	30	50	JKEA	
COc1ccc(-c2nc3cc(/N=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1Br	2756753	WSJUOVHSJFDMKJ-JRUCXRJDSA-N	478.302	6.590	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2	2878459	NZJMGUKYLKOSGI-XMMPIXPASA-N	454.555	5.899	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4065036	UKRKJPBKQJBGPZ-ZBLYBZFDSA-N	475.585	5.407	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1C	8817207	QDFGKJMJSOSKCV-AREMUKBSSA-N	478.633	5.402	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	8934926	WQOGOCSPRKPQCH-NIYFSFCBSA-N	459.567	5.755	30	50	JKEA	
O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2ccc(-c3ccccc3)o2)N1c1ccccc1	11565451	FLQLEQDKZQRGTG-PNHPAIDYSA-N	451.551	6.028	30	50	JKEA	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OCC	15010602	DRHACFYRAVTNOC-MOSHPQCFSA-N	457.935	5.223	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	19848600	SQYYFCSZHFAEKI-GDLZYMKVSA-N	479.576	6.233	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(CC)cc3)c3ccccc3n2)cc1	98050389	PQDJUJYKGVTZAA-UHFFFAOYSA-N	493.647	8.017	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253500843	PFCVZKFJHRCLCC-XJQPEGQESA-N	472.710	6.060	30	50	JKEA	biogenic,in-vitro
C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	1857525150	YYWAAMFXRSFWRH-WOVHAULPSA-N	454.739	8.804	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	1107181	ADWOICVCYRZZCG-SOKVYYICSA-N	471.513	5.592	30	50	JKEA	
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CC(C)(C)CC2=O	2818077	GDTWXQXIAKQZQF-UHFFFAOYSA-N	488.024	5.386	30	50	JKEA	
Clc1ccccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	4528456	PYFWMNAJWCOKEJ-AFUMVMLFSA-N	451.755	6.401	30	50	JKEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2Cl)cc1	8903236	ASTYMLGTMPRRRR-FQEVSTJZSA-N	467.930	5.361	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	9235582	XMKKQUALUFBOBK-IBGZPJMESA-N	451.523	5.066	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013717	UWPOMKCAEHACPE-QHCPKHFHSA-N	450.579	5.790	30	50	JKEA	
Cc1ccc(/N=C2\N=C(O)/C(=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)S2)cc1Cl	16267562	VROGKZWKYSEFCV-DQRAZIAOSA-N	494.403	6.951	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1	19772479	WSJNIYSWNCQVDV-DYESRHJHSA-N	463.496	5.032	30	50	JKEA	
CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	94979091	YPJIXVIHRPTUOE-RUZDIDTESA-N	491.563	5.116	30	50	JKEA	
CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1	100511671	DXVAKFMLUVWDMR-UVPCLOGWSA-N	472.636	5.021	30	50	JKEA	
CCNc1cc2c(cc1C)[C@@]1(OC(=O)c3ccccc31)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1O2	725236951	GHPDUBPWQBBRPG-LJAQVGFWSA-N	483.373	5.294	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2c(Cl)cccc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC	624435	YSCNOEHPPFJGOZ-MSOLQXFVSA-N	489.399	5.519	30	50	JKEA	
COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC	1050360	AOUKUETUWNLKKU-UHFFFAOYSA-N	454.482	5.763	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063227	LJPCENZEOYADGG-BTYSJIOQSA-N	497.566	5.810	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cccc(Cl)c1Cl	2791900	CCVOJSRQWMIPKV-LIMNOBDPSA-N	459.305	5.281	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(CC=C)C3=O)cc2OC)c(OC)c1	8951970	CQAZXPQTQLTFKB-ULJHMMPZSA-N	497.638	5.277	30	50	JKEA	
CCN1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1	20470066	NPRNKCGXSYJYRW-JYFOCSDGSA-N	461.197	5.583	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(F)ccc1F	101264427	YVWIAWIEIZTGMX-IQMFZBJNSA-N	457.904	5.543	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O	220957907	TVVQUJIZBBGIRD-STZFKDTASA-N	491.521	5.197	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccco1	253499480	IBTWFPWBAGAKIM-WSYDCEONSA-N	467.606	5.120	30	50	JKEA	biogenic
C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	1857525217	FXBIRHRIYHYRSO-BJMXMXGXSA-N	460.536	6.471	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)ccc2OC)cc1	808698	MDTCHTXZDKBQGU-WRHNGFHOSA-N	456.542	5.692	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1156069	HJJCPWIUDNTIGO-BVZFJXPGSA-N	461.608	5.915	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1175238	WDAZRLNSUPFLLT-NFQMXDRXSA-N	486.974	6.479	30	50	JKEA	
N#Cc1c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCC2	2111039	MHIVRTSBKGDMFA-UHFFFAOYSA-N	468.607	5.841	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])c(Cl)c2)o1	2914869	QLFBTXURPYNUCD-MUUNZHRXSA-N	498.966	7.971	30	50	JKEA	
CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	8444201	WOGSGMWFWCHKJH-VOIUYBSRSA-N	486.534	6.569	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O	9295952	RDWMATFWWCLKHO-QJOMJCCJSA-N	457.551	5.809	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	9994388	ZFYKQHCHUWGYAZ-SANMLTNESA-N	485.584	5.023	30	50	JKEA	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]21C	19795938	KQJSQWZMSAGSHN-JJWQIEBTSA-N	450.619	6.698	30	50	JKEA	endogenous,in-man
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)N(CC(=O)O)C4=C3C(=O)CCC4)cc2)cc1	19913907	RBSGGDROWVYCDG-UHFFFAOYSA-N	471.553	5.072	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc(F)ccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1	20272495	IYQOKKQTVWYHRW-QEEIZYTISA-N	485.552	5.110	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CCC[C@@]5(C)CC[C@H]43)C2)cc1	36370805	XLJAYIUDMNKNJE-IXAMIMSYSA-N	472.735	7.491	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1	137585162	YULXTJZGDHMSME-FKDDUOCFSA-N	460.578	5.935	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253500842	PFCVZKFJHRCLCC-RZPCCDJSSA-N	472.710	6.060	30	50	JKEA	biogenic,in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1	909280	ALRWVJBHLDSTHQ-IDISGSTGSA-N	474.601	5.074	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc(Cl)c2)s1	1154067	MXDWAPTXFLNFDU-LJQANCHMSA-N	469.950	5.070	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2861159	LDQRRJJYERHFPQ-UHFFFAOYSA-N	466.916	5.458	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC	5918146	PKXHINKODSDGCX-QHCPKHFHSA-N	464.537	5.086	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)sc2c1CC[C@@H](c1ccccc1)C2	6457421	HHJOFKQNOOFJJI-HXUWFJFHSA-N	486.600	6.755	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1	9085920	GUMREDIMNGJOEM-NDEPHWFRSA-N	472.560	6.635	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1Cl	9108872	CUGZKDNLUVUMLK-CLYVBNDRSA-N	460.936	6.400	30	50	JKEA	
OC(c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F	95708009	JCNFGVSJUHFARO-UHFFFAOYSA-N	486.252	5.978	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	111052900	LDTJLMXPRPQLOJ-CYFVFIRHSA-N	466.629	6.526	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3cccc(Cl)c3)C3=C2CCCC3=O)sc2c1CCCCCC2	1429680	CLKJIBKPBBCXHA-IBGZPJMESA-N	465.018	6.460	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1	2774778	GDQHOXKLECPGDU-QFIPXVFZSA-N	472.368	5.584	30	50	JKEA	
COc1cccc(/C=N/c2ccc(-c3ccc(/N=C/c4cccc(OC)c4O)c(C)c3)cc2C)c1O	2894984	DLAOZBGQQUVDBM-LTTYKRRRSA-N	480.564	6.900	30	50	JKEA	
CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1	3831462	GFWRVVCDTLRWPK-KPKJPENVSA-N	450.531	5.736	30	50	JKEA	aggregator,world
N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F	3949401	LWUSZIVDPJPVBW-UHFFFAOYSA-N	453.360	5.420	30	50	JKEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O	8437192	AXOMEISNHXCJDZ-XMMPIXPASA-N	481.976	5.198	30	50	JKEA	
O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(Br)cc1	12197204	FKMCABLVCOQMMU-RMKNXTFCSA-N	455.657	7.277	30	50	JKEA	
O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c1	13549061	UNKOTLVVPGXMCS-NKXCCORXSA-N	466.518	6.453	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1	16212732	PZAHWHZVEBIDPL-VWLOTQADSA-N	481.589	5.187	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Cl)c1	20057827	KQGMAZPHZJSCRN-HSZRJFAPSA-N	470.997	5.047	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1	20561879	LTHNVTNWGAVCSG-YRSQORNKSA-N	489.568	5.045	30	50	JKEA	
C=CC(=O)OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100046143	WTZIOPYUTZFTHJ-UHFFFAOYSA-N	460.230	6.015	30	50	JKEA	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(Cl)c(Cl)c1	100527810	YIEOEYYJMKVDHF-JJIBRWJFSA-N	475.317	5.216	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	100695206	RCOIUCRZRHNRMB-LJQANCHMSA-N	480.933	6.543	30	50	JKEA	
CCCCCCCCCCCCCCCCN(CCCCS(=O)(=O)O)c1cccc(C)c1	101017475	VCSYHGZXESZFAE-UHFFFAOYSA-N	467.760	7.951	30	50	JKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](C2=Cc4ccccc4OC2)CC(=O)O3)C1=O	263585235	GOCDOPIVFCVBPU-PMIGXTIBSA-N	452.462	5.180	30	50	JKEA	biogenic
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1	2842871	XUEKFAPKOHSNMQ-FQEVSTJZSA-N	459.527	5.083	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccs1	8974885	AAUQEBBFSHCRHJ-XMMPIXPASA-N	459.640	6.762	30	50	JKEA	
C=CCc1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)N=C3O)cc2OC)c(OC)c1	15856333	WWXYGFWTIPGEEU-MOSHPQCFSA-N	492.018	5.873	30	50	JKEA	
CCCCCCCCCCC[C@H](C[C@@H]1OC[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	253529920	JILNSEQYEHCRJU-VIJSPRBVSA-N	481.762	7.355	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1	648642	DSPNGBSHEGMAID-HSZRJFAPSA-N	486.362	5.152	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(I)cc1	1214247	UXLGDGHXDKCLBW-UHFFFAOYSA-N	475.370	5.264	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(I)cc1	1227315	MLOMNTUUWBNNIC-UHFFFAOYSA-N	476.354	5.691	30	50	JKEA	
N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccs2)nc1SCC(=O)C(F)(F)F	2087531	AAJBBUVNPRGMAE-UHFFFAOYSA-N	483.334	6.335	30	50	JKEA	
N#Cc1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n(CCc2ccccc2)c2nc3ccccc3nc12	2283103	QHWZVCMQTJTBIJ-BUHFOSPRSA-N	488.507	5.259	30	50	JKEA	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc(Cl)c1OCC	16267762	ZWUAZWCHNQPNFE-ZDLGFXPLSA-N	451.375	5.991	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	19761232	ASLDUKCWEUMMEJ-AMBFMVRQSA-N	484.423	6.697	30	50	JKEA	
O=[N+]([O-])c1cc(Cl)ccc1/N=C(\O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575383	NJMOKEMFAOBFHJ-MRVPVSSYSA-N	484.605	5.871	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525136	RYQULPXHTIMWNN-DODPWHCSSA-N	456.755	9.028	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	1178086	HTECPBDQVGDNCC-OAQYLSRUSA-N	494.435	6.331	30	50	JKEA	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)ccc1O	1240561	UFRQWMYMZYMJAY-NDEPHWFRSA-N	482.580	6.248	30	50	JKEA	
O=C(C[n+]1c(-c2ccc(Cl)c(Cl)c2)cn2c1CCCCC2)c1ccc(Br)cc1	2597810	FAAGFOZKRZQENH-UHFFFAOYSA-N	479.225	6.121	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S	2672516	MALGQWHPNOLQFA-DQRAZIAOSA-N	485.074	6.429	30	50	JKEA	
CC[C@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	8444202	WOGSGMWFWCHKJH-UPCLLVRISA-N	486.534	6.569	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760499	BZCMGWNRCVFGIK-ZBLYBZFDSA-N	457.570	5.630	30	50	JKEA	
CC(C)(C)OC(=O)N[C@H](/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1)Cc1ccccc1	43761408	SRYPCDYIBPQQPA-CPUXBYDOSA-N	456.999	5.997	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97977052	MKTQHLVVIDAQON-GOSISDBHSA-N	482.905	5.935	30	50	JKEA	
C=C(c1ccccc1)[Si](C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	169816734	VXBLWVJWOXPHDE-UHFFFAOYSA-N	480.377	5.523	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253500155	YEKUREUPHOHRBM-CPLZJSPSSA-N	469.710	7.559	30	50	JKEA	biogenic
CC(=O)Oc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	718106	XLODKTCTUZNULE-KPURRNSFSA-N	466.537	5.532	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccccc3C(F)(F)F)C3=C2CCCC3=O)sc2c1CCCCC2	1430141	QCTZYMXHZBVSGB-KRWDZBQOSA-N	484.543	6.435	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccn1	2522459	JNLBZJIOBLXEOI-UHFFFAOYSA-N	498.637	5.842	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1Cl	2542432	JFLRSJXQKVGBPO-BRJLIKDPSA-N	462.333	5.672	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928432	UTMSPPGDJZVGCW-QHCPKHFHSA-N	480.699	6.665	30	50	JKEA	
Cc1ccc(SCc2cc(=O)nc(/N=C(\N)Nc3ccccc3Sc3ccccc3)[nH]2)cc1	15978937	GDZCCRNTQKAIPA-UHFFFAOYSA-N	473.627	5.580	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1	16213118	PYWJNVYGHMMTPB-DEOSSOPVSA-N	477.944	5.144	30	50	JKEA	
N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1-c1ccc(O)cc1	20028396	AFAPSCGNMWSJNQ-UHFFFAOYSA-N	455.326	5.062	30	50	JKEA	
O=C(Nc1ccccc1C(F)(F)F)c1ccsc1/N=C/c1ccc(Br)s1	20494855	UGMQGNZQGILBJH-LSFURLLWSA-N	459.312	6.594	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc(F)ccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1	35913039	IYQOKKQTVWYHRW-IIOOSLMMSA-N	485.552	5.110	30	50	JKEA	
O=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2/C1=C/c1ccccc1	102266200	DHQCQYHJPBFOQY-ZKJAMNBOSA-N	490.602	7.719	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC(=O)[C@@]2(O)C1	257349822	ROOSTVAEMGGCOK-BXYUNRHMSA-N	470.694	6.275	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1	797778	SQMATEZEVYXOLH-RUZDIDTESA-N	485.511	5.155	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC	856559	BIJGBXKJZPATLT-QLXKLKPCSA-N	490.987	6.345	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	861228	SUQWTUNJJNSLTP-YWEHKCAJSA-N	464.565	5.229	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCS(=O)(=O)c3ccc(C)cc3)n2)cc1	1125842	LIDALEPHRJBCMM-UHFFFAOYSA-N	492.544	5.522	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9271702	MRBIVWJLILBAKI-FQEVSTJZSA-N	468.387	5.397	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013658	VKSRYSXIRVMVOM-NFQMXDRXSA-N	470.519	5.965	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12447669	WXRKRMYGHYULHA-AFMDSPMNSA-N	472.585	6.196	30	50	JKEA	
C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	16713127	IKTNOVZCHNNHBN-BNEICHJSSA-N	463.990	5.971	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1	18324929	DMWDXODJVBEXCB-PPHZAIPVSA-N	457.599	5.735	30	50	JKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3OC)C5=O)c(O)nc2c1	263586105	QFFSNUSFKYHSSS-BTMMFNIDSA-N	495.487	5.015	30	50	JKEA	biogenic
CC(C)c1cc(C(C)C)c(S(=O)(=O)O[C@H]2C[C@H]3CC[C@H]2N(Cc2ccccc2)C3=O)c(C(C)C)c1	1775970619	HZZZVGYOZNVQOY-XCRWMPKNSA-N	497.701	6.342	30	50	JKEA	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1	1219481	FYBTVGHYPAZBBP-NHHXKRIFSA-N	485.536	5.285	30	50	JKEA	
CSc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	1429672	KCSGYQOMAGEOLS-IBGZPJMESA-N	476.667	6.384	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OCC)cc2)cc1	16729425	LOTRQSFQXJTMDT-QFIPXVFZSA-N	493.585	5.207	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1	19830060	ASNINTLPAVLFNJ-VWLOTQADSA-N	499.051	5.603	30	50	JKEA	
CCCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21	100658464	PDNFPCPVVSRYDN-UHFFFAOYSA-N	495.620	6.849	30	50	JKEA	
C=CCn1c(=O)c(C(=O)NCCCCCCCCCCCC)c(O)c2cc(OC)c(OC)cc21	200184249	MNFXYTOOPDHWQJ-UHFFFAOYSA-N	472.626	5.561	30	50	JKEA	
O=C(NC1CCC2(CC1)CCN(C(=O)C[C@@H]1CC[C@@H]3C[C@@H]3C1)C2)c1ccc(C#CC2CC2)cc1	1875338467	YSSWXJNQRCWAQX-MSTFIJQLSA-N	458.646	5.166	30	50	JKEA	
CCCCCCCCc1ccc(-c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1	2023320	VNYXHFCCIQZFPB-UHFFFAOYSA-N	456.542	6.965	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	2925638	IQDBOZQEKZMKMQ-NTKDMRAZSA-N	496.401	5.000	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	9861355	YZXCDKFJMSXGIH-HHHXNRCGSA-N	454.526	5.525	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Cl)c2)nc1C	13549731	ANLQUFYVKPSBIZ-INIZCTEOSA-N	488.974	5.126	30	50	JKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](Cc4ccccc4)[C@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12	217433385	RMMPWNARLUDWQX-BTMUQNHPSA-N	465.678	5.707	30	50	JKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(Cl)cc1	681865	HNGODJVTRZCBSL-PPHZAIPVSA-N	487.943	6.169	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	9861222	XPJMTIFUEVSCJO-MUUNZHRXSA-N	493.607	6.425	30	50	JKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2c(C)ccc3ccccc23)CC1	20057869	DFFMNPXDNSXFSU-UHFFFAOYSA-N	473.624	6.014	30	50	JKEA	
Brc1ccc(/N=C/C=C(\Nc2ccc(Br)cc2)c2ccccc2)cc1	820273476	VAGWDBGHQJLXMK-GYTCFKOFSA-N	456.181	7.067	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1Cl	1117473	JMRZFIPRTBJHTH-UHFFFAOYSA-N	453.782	5.822	30	50	JKEA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)cc1	1459846	VLWNINMFDBJAFO-PIKZIKFNSA-N	467.569	5.519	30	50	JKEA	
C=CCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	2358187	KFYMQPRSBUSZRH-UHFFFAOYSA-N	485.653	5.263	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2896100	DOHVGABUNGXYEO-MHZLTWQESA-N	475.585	5.585	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2	2977332	ARSIWFMCYHLBOO-QHCPKHFHSA-N	476.646	6.620	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCOC)C2=O)c(C)c1	3000561	XRYFGWXYDJYRAK-XQNSMLJCSA-N	491.638	5.260	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(OC)c(OC)c3)c2C#N)cc1	8809667	DVCDKCQZFRLBPZ-UHFFFAOYSA-N	496.588	6.288	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	13598950	KQFKTXNBFRNWSG-RUZDIDTESA-N	490.625	5.166	30	50	JKEA	
Cc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12	19337721	IKEFCRVARDHWHC-UHFFFAOYSA-N	463.360	5.301	30	50	JKEA	
CCOc1ccc([C@]2(C(=O)O[C@@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1	31333207	CGTWCAVZZBLHQH-ZCYQVOJMSA-N	482.363	6.501	30	50	JKEA	in-vitro
O=C(Nc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1)Nc1cccc(C(F)(F)F)c1	43191313	VHHYJVBCZYGSGI-UHFFFAOYSA-O	477.466	5.582	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	97950955	XTGGHGYHVHJYEF-XMMPIXPASA-N	491.975	8.619	30	50	JKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)cc1	239173801	ORXXIQOYLFEABT-LVXYXVKQSA-N	450.604	6.494	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	635650	KAUYNMWUTIPRCL-HXUWFJFHSA-N	459.483	5.015	30	50	JKEA	
CN(C)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1458871	AJFOEJLJOMTKOJ-YKGWIAGDSA-N	495.598	6.202	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	2057274	XOGHRXKUUPBKQB-FQEVSTJZSA-N	492.280	6.795	30	50	JKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)s1	2081363	TYWVKSACYYPKLV-UHFFFAOYSA-N	457.624	7.116	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	2103481	LLWQWEXVSIQMEM-CYBMUJFWSA-N	478.399	6.018	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OCC)cc1	2542950	ODBLZLBKWNCEFY-YZSQISJMSA-N	463.559	5.024	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1	2727228	JDZBMXGBJWSMSX-WXTAPIANSA-N	481.614	5.087	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl	2861938	YEZCFZZTQRVOAL-OAQYLSRUSA-N	483.037	5.610	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2	2978039	BZOXORDGDGQIRS-AREMUKBSSA-N	498.608	6.298	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1	3460401	ARHGIBUXOYDUDQ-QFIPXVFZSA-N	498.652	5.738	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)cc2)cc1	8985438	MOZOXFHZHOTREU-DFHRPNOPSA-N	471.597	5.851	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(F)c2)no1	12381570	SGVWWAFILPHYJW-FQEVSTJZSA-N	454.885	5.548	30	50	JKEA	
O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1	25586268	ASYUZMVCYMYMQR-UHFFFAOYSA-N	496.382	6.524	30	50	JKEA	
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OC(C)C	2773362	IYQLMYOPOMYXJW-XMMPIXPASA-N	476.960	5.784	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccsc1	2788584	AKRXFAMEACULNS-CLOONOSVSA-N	481.614	5.087	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	2927634	DKGSCZMYKPYYSH-IBVKSMDESA-N	491.609	5.073	30	50	JKEA	
O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1)c1ccc(Cl)cc1	2941963	NSJMYTMUFLTQTL-OKCVXOCRSA-N	470.887	7.257	30	50	JKEA	
Cc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)cc1Cl	2995365	NHSWFBGBYDPIOO-BCHBDCPOSA-N	471.413	5.933	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4065039	XZTUWZDWXFFOKB-RBISFHTESA-N	489.612	5.797	30	50	JKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccs1)N(C(=O)c1ccccc1)c1ccccc1N2	4171939	LAOJAVFARSXSCB-PPHZAIPVSA-N	466.562	6.556	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(Br)cc2)cc1	6406732	ZLZBKDGPYNICKA-OAQYLSRUSA-N	464.315	5.246	30	50	JKEA	
CC[C@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444037	ZRDIVPJEBHQCGH-JRPXNJEYSA-N	494.635	7.321	30	50	JKEA	
Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1	8444221	GTIJUYRURIFXCS-YMGMXPECSA-N	482.967	6.734	30	50	JKEA	biogenic,in-vitro
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12	8448651	QNGWCMOPCOAGFS-VSKRKVRLSA-N	478.365	5.605	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1	16425891	NOCIVJAAFPCHFW-UHFFFAOYSA-N	471.504	5.995	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC	19771069	LYBFPNUAZWKUFM-CRICUBBOSA-N	481.976	5.282	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Br)cc1	19848672	FRWBIXHXZYUUFA-IVZQSRNASA-N	486.793	5.637	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	104840651	BKRDALPPYAJHPI-QHCPKHFHSA-N	484.722	6.732	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@H]3CC[C@]12C	216031930	WFMIEDXFOXOURC-POKUWCILSA-N	478.761	9.353	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1	648744	NWJKNAGMCLZAGU-AREMUKBSSA-N	461.558	5.114	30	50	JKEA	
N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1	705936	DPBZQJNCJRLRFF-UHFFFAOYSA-N	466.522	5.926	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@@H]2c2ccco2)cc1	1132675	QFPIYYUWRBKCSW-PIIWDFAUSA-N	487.527	5.532	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccco1	2195874	ZKNQGLXTPOXJLW-UHFFFAOYSA-N	476.402	5.493	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(CC=C)C2=O)cc1OC	8872408	IBLQUEIUWKULNX-QJOMJCCJSA-N	467.612	5.269	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1	8905392	JZPUWXDONXIGGZ-IBGZPJMESA-N	452.919	5.144	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16731772	UCGOPQXJOQPUIT-XMMPIXPASA-N	463.505	5.685	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16732094	DNYUDUNWJAVFBP-RUZDIDTESA-N	493.531	5.693	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	18284268	MWVKYYDEVPGDTF-HMILPKGGSA-N	456.542	5.692	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)c(OC)c2)cc1	19855297	BCOGXURRRVNMRV-NFQMXDRXSA-N	491.584	5.026	30	50	JKEA	
CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	95810860	QMCYGEZZBJNRHE-UHFFFAOYSA-N	472.651	6.337	30	50	JKEA	
C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@+]1(C)CCCC[C@H]1C	253389819	LSPUOZQEYNSVSJ-XRQJYDQCSA-N	456.691	6.683	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OCc2ccccc2)c1	717045	BPOZOAGOPKFKDE-IDISGSTGSA-N	485.605	5.862	30	50	JKEA	
C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl	2818500	FTXAKVBLUIWPMU-UHFFFAOYSA-N	475.412	6.958	30	50	JKEA	
CC(=O)N(C1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2ccccc2C1=O)c1ccccc1	12364114	JYHSQQIGCLLIJX-UHFFFAOYSA-N	495.619	6.831	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1OC	15837784	YHIRCQFLQYAFLZ-QHCPKHFHSA-N	486.490	5.329	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1csc2c1CCCC2	20161336	BMHDKDWCGLCCEP-UHFFFAOYSA-N	485.103	7.141	30	50	JKEA	
O=[N+]([O-])c1ccc(Nc2ccccc2/N=C/c2cc(Br)ccc2O)c([N+](=O)[O-])c1	22780670	FLEAXVOJFMTOOP-SRZZPIQSSA-N	457.240	5.465	30	50	JKEA	
C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(OCc2ccccc2)cc1	239025610	BWRXETOEVLDGAG-UHFFFAOYSA-N	459.593	5.987	30	50	JKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	245294914	BZSOAWFXTYYUTG-OSSDZZHWSA-N	466.512	5.149	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC	872448	CQHHCJFZGWIXQF-SMSORMJASA-N	496.607	6.260	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])o1	1192070	COQRXWDOTRJAJW-DEOSSOPVSA-N	457.486	5.645	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Br)c([N+](=O)[O-])c1	2053027	XCJWVAZKIJAREC-DEOSSOPVSA-N	477.358	6.820	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccc(F)c2)cc1	2844421	SNESJKGIEDORGI-DCFHFQCYSA-N	487.527	5.532	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	2845407	WYEGQOGYFJKBLH-GFCCVEGCSA-N	464.372	5.628	30	50	JKEA	
O=C(C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1OC1CCCC1)c1ccccc1	2886045	IQABQERDOFNSJC-AREMUKBSSA-N	454.595	5.821	30	50	JKEA	
CCCCCCCC(=O)Oc1ccc(Sc2ccc(OC(=O)CCCCCCC)cc2)cc1	8383710	YZHWXVWNIXXTTO-UHFFFAOYSA-N	470.675	8.370	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1	9994376	OMXDRZRTYOMZLQ-DEOSSOPVSA-N	460.505	5.096	30	50	JKEA	
CCC(/C=C1\Sc2ccc(C)cc2N1CC)=C\c1sc2ccc(C)cc2[n+]1CC(=O)O	16577054	FRMNAFRWMAEMRV-UHFFFAOYSA-O	451.637	6.157	30	50	JKEA	
O=C(Nc1ccccc1C(F)(F)F)c1c(/N=C/c2ccccc2Cl)sc2c1CCCC2	20494533	RYBWWXPNMGZTAK-XODNFHPESA-N	462.924	7.302	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccnc1)N(C(=O)c1ccccc1)c1ccccc1N2	22135387	FSCPFMOGHMKCRX-NGQVCNFZSA-N	471.560	6.296	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)c2cccc(N)c2)cc1	101016995	TWPUXKJMQWZRSN-UHFFFAOYSA-N	494.720	8.340	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1	1156208	MXGHLBYJKISTFE-QLXKLKPCSA-N	463.599	5.604	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1	1158418	QHAHLSWDZLJISQ-UHFFFAOYSA-N	482.935	6.195	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(C)c1	2240936	BGDZUFBYZVJZFU-UHFFFAOYSA-N	466.916	5.843	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	9339630	GMFMEWOPWUVYMB-SANMLTNESA-N	492.660	5.611	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2cccc(OC)c2)SC1=S	13896287	SACOWAHBEUIMIT-ODLFYWEKSA-N	496.437	5.847	30	50	JKEA	
N#Cc1c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc(-c2ccco2)c2c1CCCC2	19851406	LGKSYAXWCXQISG-UHFFFAOYSA-N	496.398	5.753	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1ccc(I)cc1)CCCCCCCCCC2	35396486	KGNMAQPJHDPBND-UHFFFAOYSA-N	459.375	6.026	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1	647910	WHKBTCGPWIFJNH-RUZDIDTESA-N	483.605	5.942	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O	6378682	NSYBLKXVDAUXQK-UQQQWYQISA-N	485.605	6.426	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)sc2c1CCC2	13641289	WFDLOEOPNADQSX-UHFFFAOYSA-N	452.495	5.824	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)cc2)CC1	14964589	GPHXTQXMTKJYSG-UHFFFAOYSA-N	469.054	5.798	30	50	JKEA	
COc1ccc(CN2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1F	20130481	RIUZREXTPTUKIV-UHFFFAOYSA-N	499.634	5.726	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c(Cl)cc1OCc1ccccc1Cl	20500615	SNORXKRUXRMJSM-UHFFFAOYSA-N	498.406	6.282	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	33740570	FMJFAZQGUYXUIC-OWSUPEKWSA-N	487.596	5.308	30	50	JKEA	
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681673	FQTWAKFTSLUFFS-UHFFFAOYSA-N	478.142	5.768	30	50	JKEA	in-vitro
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(Cl)c1	245313047	ZFVQNKGLXSUZHH-VSUDMRMVSA-N	486.008	5.219	30	50	JKEA	
COc1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc2c1OCO2	253528716	IVXZBYUDBRZPHL-OJUAPAFSSA-N	450.575	5.310	30	50	JKEA	
C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	409414538	WXCCRMLNFFAMJC-ZOHQHFCYSA-N	468.766	9.194	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)sc2c1CCCC2	845063	GVRXBWSKVUXVJU-UHFFFAOYSA-N	457.437	5.072	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	848017	NFXOEKCCTFJGGL-RNAHPLFWSA-N	493.603	5.843	30	50	JKEA	
CCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1	1134579	ARCDRMYSNWSNEQ-YADARESESA-N	456.633	5.234	30	50	JKEA	
CCOc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2	1429764	RFFNMTYICGIMPO-FQEVSTJZSA-N	474.626	6.205	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2779785	XOYZLAXRYTWLIB-CJFMBICVSA-N	492.597	5.253	30	50	JKEA	
N#Cc1c(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)sc2c1CCCC2	2877758	CGSJGCQPCPWOEI-UHFFFAOYSA-N	450.869	6.683	30	50	JKEA	
C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2	2986985	PBDRTDQULNNVII-SFHVURJKSA-N	454.611	6.105	30	50	JKEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(Cl)cc1Cl	3002250	SPMFAAAJEHJOGO-AWEZNQCLSA-N	477.417	5.956	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	19808987	KDZKRTUCWGVXTK-JOCHJYFZSA-N	470.447	5.041	30	50	JKEA	
C=CCc1ccccc1C(=O)N[C@@H](CNC(=O)[C@@]1(CC=C)CCCN1C(=O)OC(C)(C)C)CC(C)C	1875293966	JAALXJSMUORLSU-RNWIMVQKSA-N	497.680	5.022	30	50	JKEA	
COCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1	1975355217	OUVMXTXPILKKLK-UHFFFAOYSA-N	494.557	6.691	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(Br)cc1	1120523	KJIMFILKCOQHKL-UHFFFAOYSA-N	471.424	5.748	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Cl)cc1Cl	1125514	CNDRWJNCWCGANV-UHFFFAOYSA-N	461.374	5.371	30	50	JKEA	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O)Nc1ccccc1	1157012	UNRXBJJQZQIXBZ-LLXCYVELSA-N	487.368	5.204	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	1201331	RNZHJYXIRTXJMA-WZONZLPQSA-N	466.375	5.374	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	1423002	JWRIWPGGMUITBP-NMNUPHIUSA-N	493.625	5.242	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1	2234042	HELQIQVXHCTBIY-HNNXBMFYSA-N	452.605	5.552	30	50	JKEA	aggregator
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1	2775255	BBLWDVJIXBQFOU-SANMLTNESA-N	477.626	5.530	30	50	JKEA	
O=C(C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1OC1CCCC1)c1ccccc1	2886046	IQABQERDOFNSJC-SANMLTNESA-N	454.595	5.821	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1	8753421	PHUWDPQDGBLXBV-HFJWLAOPSA-N	464.487	6.694	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@H](C)C(=O)O	8854720	MVQJAKADNXIHCW-CHAGWJKLSA-N	471.553	6.010	30	50	JKEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1	18250024	YPEHFRBIXCMZQI-MHZLTWQESA-N	452.554	6.152	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC	19771107	LURUBBCVGYXTGV-MZNJEOGPSA-N	481.976	5.282	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	34783024	GYYVLJASWVPZMX-BHIFYINESA-N	460.375	5.591	30	50	JKEA	
CCCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572863	WLRGIINBQWKQNW-UHFFFAOYSA-N	498.268	5.218	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97976985	UBEUHVSJWLTWKV-JOCHJYFZSA-N	463.921	7.921	30	50	JKEA	
CC1(C)C(=O)C=CC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)C=CC(=O)C(C)(C)c2ccc1o2	254578806	JYZBPHTYRCOHCJ-UHFFFAOYSA-N	464.558	5.086	30	50	JKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC	729491	BRFJDWFXQRLKHK-CRYYWNKWSA-N	490.987	6.345	30	50	JKEA	
C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1	1160225	XFEORNFSIJJBEV-UHFFFAOYSA-N	456.571	5.142	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1426927	RCGYDYKOPOTUDK-XDHUDOTRSA-N	459.546	5.283	30	50	JKEA	
CCOC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccccc3)c2c1-c1ccc(Br)cc1	2267455	GOTOZORIIVXGPO-UHFFFAOYSA-N	474.358	6.120	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	2542087	RHNKETPYPMXLIC-XMMPIXPASA-N	497.561	6.014	30	50	JKEA	
COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1	9556364	RJUKHVRJPKDQNV-UHFFFAOYSA-N	461.440	5.518	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C(C)(C)C)s2)C2=C(CC(C)(C)CC2=O)N1	10013792	VYQAXASHKCAWOJ-XMMPIXPASA-N	466.622	6.427	30	50	JKEA	
Cc1ccc(/N=C2\N=C(O)/C(=C3/C(=O)N(C)c4ccc(Br)cc43)S2)cc1Cl	16267726	GPINWROQRDEMMJ-NXVVXOECSA-N	462.756	5.489	30	50	JKEA	
C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	20345452	NBYMMXMXIZOIAE-UHFFFAOYSA-N	492.626	5.804	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC)C2=O)c(C)c1	38205590	SDQOJPBUUKBRQD-PXLXIMEGSA-N	461.612	5.634	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@]13[C@H]1CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@H]1O[C@]123	257349815	RNDSCFXAHGRQTL-JJSABBRFSA-N	488.709	5.663	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	861337	YUNSTKWZNRNSQG-DCFHFQCYSA-N	471.553	5.263	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1074846	USWAFKWLKRRFJP-FQRUVTKNSA-N	490.024	6.507	30	50	JKEA	
CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2	1118348	TWADIPCFLQEPMY-MGPLVRAMSA-N	450.391	5.532	30	50	JKEA	
Cc1c(/N=C/c2ccc(OC(=O)/C=C/c3ccccc3Cl)cc2)c(=O)n(-c2ccccc2)n1C	1245761	IZMZLEUIXQMBCK-BTYRXINSSA-N	471.944	5.507	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCCC2	1430167	ICVWKRQELYVTEP-HNNXBMFYSA-N	468.981	6.209	30	50	JKEA	
O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1	2815558	AMKIQSBMMJOHIM-UHFFFAOYSA-N	463.740	5.105	30	50	JKEA	
Cc1cc(C)c[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c1	4583732	OUOBZPSVKRRBQM-QQTULTPQSA-N	475.312	5.231	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	8413615	OITGWMVIUFAXKC-MUUNZHRXSA-N	493.607	6.425	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1	8926949	MYFSFYVVTAKBFA-RUZDIDTESA-N	461.558	5.335	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013709	UDFQJVBQDOZJOF-MNNSJKJDSA-N	496.582	6.225	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	626480	YWHQCLFFALTHED-MUUNZHRXSA-N	487.596	5.728	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccccc1F	1430170	ZJLWQNAESVIFFD-GOSISDBHSA-N	462.590	6.191	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	6227923	FTQDLYCQDDFFJF-SXGWCWSVSA-N	465.314	5.445	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	8996922	GMFLBOHNLMOINS-JOCHJYFZSA-N	493.357	5.021	30	50	JKEA	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1	12343891	UNTLPNLCQFUIMO-XMMPIXPASA-N	475.903	5.896	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416310	VIPWXHSVMUEEEL-NSYGIPOTSA-N	476.548	6.027	30	50	JKEA	
CO[C@H]1C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1OC	13514018	MDLQEORKYVBTDV-WVOBTBSUSA-N	456.667	7.021	30	50	JKEA	
Oc1c(Br)cc2oc3c(c2c1/C=N/N(c1ccccc1)c1ccccc1)CCCC3	13773760	YRNDUJIZVXJJJM-JVWAILMASA-N	461.359	6.952	30	50	JKEA	
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	86052009	RUEKTOVLVIXOHT-UHFFFAOYSA-N	468.156	5.480	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12	245253639	JTPAHDKUSTZCLP-XSDYBFBTSA-N	458.558	5.047	30	50	JKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1	2050024747	GVOYXOSMFMDMOR-UHFFFAOYSA-N	497.558	6.840	30	50	JKEA	
CCOc1ccc(Br)cc1/C=N/N=C/c1cc(Br)ccc1OCC	1754820	VZSOLXIDQXVFDT-XHQRYOPUSA-N	454.162	5.462	30	50	JKEA	
CCOc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1	2269740	ZPWZYRIVWMVFRR-QVNLTAIFSA-N	482.576	7.661	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067775	QGAXBNIKXDSXNP-HRFSGMKKSA-N	494.031	6.300	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1	8846501	JGDQKEOCPPUWRT-AREMUKBSSA-N	473.544	6.568	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1	8855018	CXSWLZDCNLFVNP-UPCLLVRISA-N	455.645	5.933	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8934915	YDKPQQMBZXCVTQ-SANMLTNESA-N	489.612	5.971	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1	9635802	VJBUUUDBNPBKAF-XOWTYJCDSA-N	483.655	5.456	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)sc2c1CCCCC2	13641360	YOZXUXIUTROHGN-UHFFFAOYSA-N	480.549	6.604	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19805145	XHZGCUAQEHBTLU-NEKDWFFYSA-N	494.547	5.700	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C	2508669	VZNWARONFXOPGI-UHFFFAOYSA-N	462.406	5.422	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2	9601814	UPZIDUYISNQSNB-SFHVURJKSA-N	457.353	5.091	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	15836316	HXQPAQMRIYTUMM-NRFANRHFSA-N	474.548	6.318	30	50	JKEA	
N#Cc1ccc(Oc2ccc(C(=O)OCc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1C#N	16393322	OMIYHCUIBTYOFJ-UHFFFAOYSA-N	458.473	5.810	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1	18116212	JPMTYYYQQDFFJS-SANMLTNESA-N	490.525	7.162	30	50	JKEA	
CCCCCCCCCCCC[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1	169818343	PCOPYNSOPAEIFV-UHFFFAOYSA-N	470.817	8.003	30	50	JKEA	
CC(=O)NCCN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(OCc2ccccc2C#N)c1	1875346572	HNGOQNXSIDAEFS-UHFFFAOYSA-N	496.394	5.223	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)ccc1O	662445	HBORTIMBHXEJPZ-HHHXNRCGSA-N	454.526	5.608	30	50	JKEA	
CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C1CC1	1481057	YZDRUFGBFNSKOU-MHZLTWQESA-N	474.601	6.239	30	50	JKEA	
C=CCn1c(SC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1	2318898	PSQAREFSABKSEC-UHFFFAOYSA-N	477.014	7.300	30	50	JKEA	
O=C(Nc1ccc(Cl)c(Cl)c1)ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	2902482	SENRIFIVQJLOHD-UHFFFAOYSA-N	454.140	7.301	30	50	JKEA	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)cc1	4619530	VUBGBKFJNQLYMN-VWLOTQADSA-N	485.536	5.230	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1	9086401	GUMREDIMNGJOEM-MUUNZHRXSA-N	472.560	6.635	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013733	VTRLPYNCVDWFBG-ZTOMLWHTSA-N	495.598	5.892	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC	19771067	LYBFPNUAZWKUFM-SSOJOUAXSA-N	481.976	5.282	30	50	JKEA	
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	22781710	YEHMCJYLVJRFIL-RPPGKUMJSA-N	497.294	7.163	30	50	JKEA	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1cccc2ccccc12	252428733	XOEFHDXZUDPHKM-BOXHUCHYSA-N	492.575	5.205	30	50	JKEA	
CCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	1126774	SAGDTEXMBZADCX-QHCPKHFHSA-N	479.001	5.560	30	50	JKEA	
COc1ccc(-c2oc(NC(=O)Cc3ccc(OC)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1	1175839	GWBOVIGATJTPPI-UHFFFAOYSA-N	498.535	5.701	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc1	4794443	YDTKJYCLLPFUKF-QHCPKHFHSA-N	464.606	5.759	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	8995939	SUPPHKQZJDFGGJ-GDLZYMKVSA-N	480.564	5.801	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013547	TVCGPGHAQQTTIS-HRFSGMKKSA-N	486.974	6.479	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	15836911	LQJCHOLXGXNPDS-WTYVLRPYSA-N	482.555	5.835	30	50	JKEA	
C[C@@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c(C#N)c2C1	18067290	KASVCBMQFRDCIL-RIFPRVFMSA-N	450.563	5.141	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1OC	18106356	BCVNRUWVBAVXIF-YRVHBCJASA-N	494.547	5.790	30	50	JKEA	biogenic
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	19770157	MGIWMBVAJDGKFO-AVRWGWEMSA-N	481.976	5.367	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2	49238615	LQKICETVAJQAKD-UHFFFAOYSA-N	490.557	5.853	30	50	JKEA	
CCCCCCCC1CCC(C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)Nc2ccccc2OCC)CC1	226439320	BKYHLMQKACXTRW-NXWJGAAQSA-N	460.703	6.513	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2[C@@H]1CC=CCC1	226619978	BXQUSUWIZLRSIV-XHCCPWGMSA-N	459.590	5.196	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1	1429685	XVKGPZJCLDFRPC-OAQYLSRUSA-N	474.626	6.205	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1	2111008	HLRHHXZDDDZEED-MRXNPFEDSA-N	482.634	6.087	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1	2819491	SWGVAKSRECJDEQ-UHFFFAOYSA-N	484.596	6.481	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C(F)(F)F)c1	2845171	KCMRFVOCQGRGHV-SBUREZEXSA-N	473.466	5.769	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F	2863605	HCLYDNBSRDZPEK-JOCHJYFZSA-N	496.938	5.118	30	50	JKEA	
O=C1C(=Cc2ccc(OC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc21	2975221	PZHNZNLEBCALAG-GDLZYMKVSA-N	476.553	6.588	30	50	JKEA	
N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	20325305	YSFCQGDAFBBFFH-UHFFFAOYSA-N	484.987	5.690	30	50	JKEA	
C=C(C)COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)ccc1OC	217760430	FHJHVINGMFMMKY-YICJJFKUSA-N	498.531	5.716	30	50	JKEA	biogenic
COc1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4)cc3)nc2C#N)N(C)C)cc1OC	1857799929	OKJWUKCMLOYAIW-RUZDIDTESA-N	498.583	5.524	30	50	JKEA	
Cc1ccc(C)c(-c2csc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)c1	2773348	OKGVLACCFOINFD-UHFFFAOYSA-N	463.562	7.273	30	50	JKEA	
Cn1ncc(/N=C/c2ccc(COc3cc(Cl)ccc3Cl)o2)c1C(=O)NCc1ccco1	2798314	AJJSXDPLQQDXLB-OPEKNORGSA-N	473.316	5.173	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1	8385238	LFTLBHJODOJHIJ-HHHXNRCGSA-N	459.634	6.332	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OC)Nc1ccccc1-2	9601813	UPZIDUYISNQSNB-GOSISDBHSA-N	457.353	5.091	30	50	JKEA	
Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)c1	16805395	ALQALBGUYFTKPX-UHFFFAOYSA-N	461.896	6.332	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547518	RYJSPVRGJMJERI-DWXRJYCRSA-N	458.558	5.888	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	40880639	LADJWZMBZBVBSB-HSGZZQKSSA-N	484.721	6.537	30	50	JKEA	
C=CCCCCCC[C@](CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	85221264	RIXPIEWIUCWNTP-PMERELPUSA-N	475.629	7.231	30	50	JKEA	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)OC(C)(C)C)no2)cc1C#N	117394795	RYRFCNMPRIMYFA-NRFANRHFSA-N	460.534	5.574	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	848152	ONKGDFWLPVMZAQ-LXFBAYGMSA-N	467.540	5.931	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	856567	HIPSWMMSPZNITG-HAWMADMCSA-N	479.363	6.702	30	50	JKEA	
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Br)cc1	1156658	ITZVQMIEWLEQTE-UHFFFAOYSA-N	493.397	6.465	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(Br)cc1	1191899	KCEOBCCLBYLLCT-HXUWFJFHSA-N	493.323	6.154	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2758282	KUDCXPBHLVJKME-BVZFJXPGSA-N	479.960	5.384	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	9635738	MXFCIQHVFQSXQF-IBVKSMDESA-N	461.558	5.104	30	50	JKEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccccc2C(F)(F)F)n1C	14982512	OIVPSXMDSGWMBX-SFHVURJKSA-N	480.943	5.392	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1	18213516	NIDWLGOZZZXNNU-QHCPKHFHSA-N	453.945	5.425	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	19798995	DAHADZRPPHWWRU-QMHKHESXSA-N	472.368	5.537	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1	20351788	ABIAONRBDLIDLI-UEVCKROQSA-N	493.625	5.242	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OCC)cc1	25762595	PDGKZPAZYAQGPD-OVVQPSECSA-N	483.634	5.224	30	50	JKEA	
O=C(/C=C/c1cc(Cl)ccc1Cl)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1	253630352	GEOLCZIHBWZUNM-IZZDOVSWSA-N	454.740	7.464	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492091	TXJDQLXYLPFIEE-AWBNRMEMSA-N	477.649	5.238	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2cccc(F)c2)c2nc3ccccc3nc12	1875287366	HJTKJUMEGCKGTG-UHFFFAOYSA-N	469.907	5.744	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	856568	HIPSWMMSPZNITG-QWXGXRTQSA-N	479.363	6.702	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SC[C@@H](O)Cn1c2ccccc2c2ccccc21	2291893	YNVIWPJUPVHUQG-NRFANRHFSA-N	454.599	5.316	30	50	JKEA	
Cc1n[nH]c(C)c1/N=C/C1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1	12372235	YAYRCLZADGUKLK-CLCCEFQUSA-N	461.634	7.797	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3c(c2)OCCO3)CC1	15067772	ZBFJGIQFWMAPKT-UHFFFAOYSA-N	497.064	5.561	30	50	JKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cc2c(cc1Br)OCO2	32121693	IVHGWKUWHYRLJK-VJVWGREKSA-N	459.115	5.199	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@H]3CC[C@@]12C	257350313	WFMIEDXFOXOURC-UBZVUYSMSA-N	478.761	9.353	30	50	JKEA	
CC1(C)C=C(CSc2nc3ccccc3[nH]2)c2cc(F)cc3c2N1C(=O)/C3=N\c1ccccc1	1740816510	JLARRQRASVXBKA-FAJYDZGRSA-N	468.557	6.137	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	861336	YUNSTKWZNRNSQG-CCLHPLFOSA-N	471.553	5.263	30	50	JKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CN1C(=O)c2ccccc2C1=O	1049253	PIDCYYJQDVRPSK-HXUWFJFHSA-N	478.335	5.192	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1	1158174	BWFGEQHMBHJXKX-UHFFFAOYSA-N	495.978	6.110	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1177586	XPIKHHMHPRQIHK-PIIWDFAUSA-N	496.538	5.555	30	50	JKEA	
CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2	2189764	XUXPZYMUXAGUPO-GOSISDBHSA-N	476.631	5.321	30	50	JKEA	aggregator
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC	2814047	PVSOIZUEMIXTIA-WQRHYEAKSA-N	450.343	6.198	30	50	JKEA	
Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1c(F)c(F)c(C(F)(F)F)c(F)c1F	2972328	XTRUGBKUCYIKSE-UHFFFAOYSA-N	498.354	6.396	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	20562244	LZWNWPHDJXTCEG-CJAUYULYSA-N	450.604	5.127	30	50	JKEA	
CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(Br)cc1	25763202	ADVMMVMIWOSHNK-AFBRKHSXSA-N	453.380	5.664	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	27532695	ICYTWMHFBGNEEM-QFIPXVFZSA-N	469.507	5.652	30	50	JKEA	
COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc2c1OCO2	253528732	OEXWBCUJBIXUNV-OHPDZQEVSA-N	452.591	5.390	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c2ccccc21	263587359	GAIFSJKTWFGLGC-DDJHGGCISA-N	475.422	5.653	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492118	XRKFVYSOSJXHRG-JZDCGIRZSA-N	481.721	6.498	30	50	JKEA	
COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	664224	ZCYUHKKADBKFJB-UHFFFAOYSA-N	477.489	5.218	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1	2775859	URKCDUIUQVZMJP-CJFMBICVSA-N	465.590	5.484	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	2845076	ZIXWZEJLTGVUDZ-HRFSGMKKSA-N	473.569	5.992	30	50	JKEA	
C=CCN(CC=C)C(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2	12218455	RGBCAIUHIHCQNK-DEOSSOPVSA-N	495.019	6.142	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	16392969	TZHVCRHBFMAKOI-JHOBJCJYSA-N	496.607	5.759	30	50	JKEA	
O=C(CO/N=C\c1ccccc1O)N(c1ccccc1)[C@@H](Cc1ccccc1)c1ccc(F)cc1	16667236	KCWXPWBDQWEEIB-NMBDKVOKSA-N	468.528	5.899	30	50	JKEA	
Oc1ccc2cc(Br)ccc2c1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	16671082	BPRWRIVUXATKTQ-RHANQZHGSA-N	495.380	6.878	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	25783240	SCASAAVSKZRAES-SKCUWOTOSA-N	495.648	6.112	30	50	JKEA	
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	68575473	DRLDSHOYANTUND-UHFFFAOYSA-N	492.125	5.559	30	50	JKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1	682635	MZBSDRDMSLSRIA-AREMUKBSSA-N	467.525	6.052	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	952992	PLATXPYMQCWYSC-RUZDIDTESA-N	463.549	5.572	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)C	1062645	YYEHPEMJAVSDMI-VVHBXYOFSA-N	464.562	5.103	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1132158	HEZBLDGUJYBPTL-OSPHWJPCSA-N	487.493	6.158	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	1231435	DWZLOWIXAZUOMU-UHFFFAOYSA-N	495.959	6.908	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	2757323	SKHDFBNOYVQELW-HFJWLAOPSA-N	496.003	5.672	30	50	JKEA	
COc1ccc(/C=N\OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1	13633730	NOSRZVTYZGUJJL-RHANQZHGSA-N	451.482	5.483	30	50	JKEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccccc3)n2)cc1	25783287	NFJTZZBOSZKTJK-ZVHZXABRSA-N	462.307	5.656	30	50	JKEA	
Cc1cc(O)c(C(C)C)cc1[C@H](c1ccccc1S(=O)(=O)O)[C@H]1C=CC(=O)C(C(C)C)=C1	238791375	YJQDDOYQGFHBPT-QYBDOPJKSA-N	454.588	5.540	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525099	DKOKIPCDIIUAMV-BECWVAMFSA-N	498.836	10.198	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1SCC(=O)[C@@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3	1875252623	XVNXIKWPENDDSL-GOSISDBHSA-N	489.626	5.047	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(I)ccc1F	623326	YNOGJHRJNOVYRH-UHFFFAOYSA-N	493.360	5.404	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	1107171	NPGAAHDIJIJNCV-CHAGWJKLSA-N	485.496	5.312	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccccc1	1250552	SVLJDVLFGSUWDI-PZGXJGMVSA-N	451.570	5.673	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	2190464	AKGBUWWALOVERH-QHCPKHFHSA-N	482.374	5.039	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccc(Cl)cc3Cl)cc1)C1=C(CCCC1=O)O2	2998953	HGBQMCNBLUJHDY-UHFFFAOYSA-N	469.364	6.700	30	50	JKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1	3461544	RCFOSERBAAJFNS-UHFFFAOYSA-N	477.589	5.934	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2	4065612	ZJXKQRGEILBXMA-IVCQMTBJSA-N	468.906	7.338	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC	4083651	HYNFUZRDUBKOIQ-SOKVYYICSA-N	495.406	6.990	30	50	JKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731138	OJJRMSVVOSYAKZ-AREMUKBSSA-N	496.623	5.623	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2\SC(=S)N(CC=C)C2=O)cc1OC	22358350	FUGXPJYLXCYBRG-QJOMJCCJSA-N	497.638	5.277	30	50	JKEA	
CCCCCCCCCCCCSCCCCCCSCCCCCCCCCCCC	101020175	YSDBDFLZTUXBFI-UHFFFAOYSA-N	486.960	11.855	30	50	JKEA	
Fc1ccc(COc2ccccc2/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1	252494760	ODSGLRJRHOSMNA-LGJNPRDNSA-N	482.378	6.737	30	50	JKEA	
N#Cc1ccc(-c2nc(COC(=O)c3ccc4[nH]c(-c5ccc(Cl)cc5)nc4c3)cs2)cc1	1875352372	DEKMIEHSSDFPRC-UHFFFAOYSA-N	470.941	6.235	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	848049	NZUTZLJZQQMBTQ-UQBPGWFLSA-N	465.977	5.606	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	861502	WKJGERUUAGCWQB-NFQMXDRXSA-N	475.585	5.265	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2758789	WLMYQHLJEJRMEJ-MZNJEOGPSA-N	467.587	5.080	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398524	IUIIGLPLZARYNK-UHFFFAOYSA-N	492.774	7.187	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCCC)cc1	9554064	YFCOMOLRICEVBB-KDYSTLNUSA-N	494.031	6.444	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(CC[C@H](C)c2ccc(C)o2)CC1	12338259	HIMWWNVWAQCADF-IBGZPJMESA-N	485.097	6.684	30	50	JKEA	
C=CCn1c(CNC(=O)Cc2csc(-c3ccccc3)n2)nnc1SCc1cccc(C)c1	14955893	FCWTVAQSWGLIAY-UHFFFAOYSA-N	475.643	5.047	30	50	JKEA	
COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)cc2)cc1	217640788	CNEGOSBTGYNBCM-QHCPKHFHSA-N	470.521	5.627	30	50	JKEA	biogenic
COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1	226622748	IVLKWMOZVCUMGY-GTYOFVGBSA-N	476.576	6.862	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O	245238578	USYILRBKYRYHRW-HIHCUNAASA-N	455.436	6.335	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1	666819	SJEVRCWITSAGFZ-LYZGTLIUSA-N	489.612	5.796	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	709405	WKPWMNRDRWUPQB-PVPMGCCUSA-N	489.915	5.956	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1074850	USWAFKWLKRRFJP-RXFWQSSRSA-N	490.024	6.507	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	1107170	NPGAAHDIJIJNCV-RKOGDMNLSA-N	485.496	5.312	30	50	JKEA	
S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)NC1CCCCC1	4209893	AJQDMFZXOCSZCY-MFKUBSTISA-N	482.451	5.433	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	9730694	HTOWWHLHOHKLTH-AVRWGWEMSA-N	481.976	5.282	30	50	JKEA	
CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cc(-c2ccccc2)nc2ccccc12	9840628	HHRHQRRDXIJACJ-UHFFFAOYSA-N	496.621	5.844	30	50	JKEA	
CCOc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2	12412460	RFFNMTYICGIMPO-HXUWFJFHSA-N	474.626	6.205	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1csc2ccccc12	14058310	XCWKNKMYQMNJRF-UHFFFAOYSA-N	462.644	6.201	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc(Cl)c1O	16426721	HNOQQALMXJTCNH-BVZFJXPGSA-N	496.003	5.541	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	19798665	AHZWYDUEOASUBI-OYHNWAKOSA-N	476.787	6.181	30	50	JKEA	
COc1ccc(C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)Sc2nnc(-c3ccc(F)cc3)o2)cc1	19800121	ZDCWGCBSKXRENQ-HPNDGRJYSA-N	493.476	5.193	30	50	JKEA	
C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1	20452094	JZXXTILAYOJZRE-UHFFFAOYSA-N	496.026	5.526	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(Br)cc1	624028	ILJRLMCNEAYIEA-UHFFFAOYSA-N	457.397	5.241	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1	674292	HRQIFKIVRMXYFZ-LAUBAEHRSA-N	463.496	5.032	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(-c3cccc(Cl)c3)o2)C2=C(CCCC2=O)N1	679963	PPQHEXDSXBFIMU-SANMLTNESA-N	473.960	5.910	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	2501873	IIYJCWYEXFYHGP-OAQYLSRUSA-N	477.586	5.326	30	50	JKEA	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1	2850794	WQMRWXVQPJXKOE-RUZDIDTESA-N	471.940	5.799	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1	12385067	RQGYLJXDHNPZEM-BOVDGQEDSA-N	468.553	5.497	30	50	JKEA	
Cc1c(Cc2ccccc2)c(N2CCN(Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	19708220	RXLPOMBNPGVPJR-UHFFFAOYSA-N	471.608	5.581	30	50	JKEA	
CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1	100119211	HBGODBLWTIDUFW-ROBQPBDMSA-N	489.597	5.649	30	50	JKEA	
CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccccc1C(=O)O	198339107	WOEDXTWDPRNPMZ-UHFFFAOYSA-N	453.623	7.717	30	50	JKEA	in-vitro
Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)ccc1[N+](=O)[O-]	2181613	DFJWZGFVBVGXSZ-GDLZYMKVSA-N	478.548	7.626	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Br)cc2)o1	2497289	ORLQBRGJZXFLQP-MUUNZHRXSA-N	498.420	8.172	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	8440115	RVSVIMCBUBREHN-IDISGSTGSA-N	465.553	5.091	30	50	JKEA	
O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	12311320	LAQQMMKWKQITTH-RMKNXTFCSA-N	488.883	5.424	30	50	JKEA	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	12412087	LWLGUKOBLJNULT-LAJDHHRJSA-N	488.343	5.488	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	19536035	LCUMIWIIAMRUDZ-JOCHJYFZSA-N	452.348	5.160	30	50	JKEA	
Cc1ccccc1NC(=O)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CC[C@@H](C)C2	20418862	JJHYPFYUTALVKW-AXVACJNXSA-N	494.660	7.763	30	50	JKEA	
O=C(CO/N=C/c1ccco1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1	253630114	HANNYQPAGMIZCX-OVVYEZCVSA-N	451.573	5.576	30	50	JKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	261490709	SWKQXKCKMLECFJ-MILVYFMSSA-N	456.755	8.391	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(Cl)cc2)cc1	861410	HPIDZCPPFIIHCL-CCLHPLFOSA-N	492.015	6.196	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccc3ccccc3c12	1167694	YOFOPOMZJDOQTJ-NDEPHWFRSA-N	463.537	6.848	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1	1204870	JYZJZEPBFUKESQ-NRFANRHFSA-N	459.409	6.064	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1	2188218	FAESZZMFTUVEEV-NRFANRHFSA-N	469.006	5.406	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4065524	BOLKPGNUAUBCNB-DWACAAAGSA-N	471.597	5.933	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9013862	WXLUNOWIGQHRQV-NRFANRHFSA-N	464.861	5.040	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@H]2c2cccs2)cc1	16426340	HLLCHJSCALCDHH-MNNSJKJDSA-N	499.632	6.170	30	50	JKEA	
CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)OCC)cc2)cc1	101125281	VTNOTMBKDGRSMB-HSZRJFAPSA-N	456.623	7.229	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	252430699	FXBIRHRIYHYRSO-VBMJKLMUSA-N	460.536	6.471	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	1075175	BLODEQYSEOQVGQ-WTYVLRPYSA-N	488.603	5.739	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2757609	LTGXTXHVJKDGOT-BXKMTCNYSA-N	470.396	6.308	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1	4004045	CWPDRQQHHPZCPX-CHAGWJKLSA-N	485.496	5.312	30	50	JKEA	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC	4110523	WNRPXUVZAKVTPL-XGCWNURASA-N	488.540	5.226	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccn2)C2=C(CCCC2=O)N1	15836539	JPEWBCYBCRAITF-NRFANRHFSA-N	461.871	5.360	30	50	JKEA	
CCN(CC)c1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c(O)c1	100007347	MVNOLHGVVSZGBJ-HSZRJFAPSA-N	455.595	5.098	30	50	JKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21	100658300	CJDJXXFUEMBGAM-UHFFFAOYSA-N	499.449	6.781	30	50	JKEA	
c1ccc(OCCN=C(Nc2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1	2050024838	CKSMQXCXXFPBGZ-UHFFFAOYSA-N	475.617	7.415	30	50	JKEA	
COc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2	636978	OQTWHALLZPLWBV-UHFFFAOYSA-N	458.396	5.431	30	50	JKEA	
O=C1C(=C2c3ccccc3C(=O)[C@H]2C2c3ccccc3Oc3ccccc32)C(=O)c2ccccc21	1176244	LPJCSVKAGSSMIL-MHZLTWQESA-N	454.481	6.270	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1211201	OQRNTKBEUVJTSU-OLILMLBXSA-N	497.551	5.914	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC	1214281	GNKDWJAHLZCIRU-XRHLQHRESA-N	494.513	6.702	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)cc1)Nc1ccc(Br)cc1-2	2114043	KOXIRLKMSIQOAW-FQEVSTJZSA-N	499.390	5.398	30	50	JKEA	
Cc1cccc(Nc2nc(N/N=C/c3c[nH]nc3-c3ccccc3)nc(N3CCC(C)CC3)n2)c1C	16675828	BTYSZYIQMHLNPG-STBIYBPSSA-N	481.608	5.304	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	19638647	KZYMTJLJRLRFOP-OAQYLSRUSA-N	459.970	5.144	30	50	JKEA	
N#Cc1c2c(c(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n3c1nc1ccccc13)CCC2	19808708	QYDKQXBBDDRIQN-UHFFFAOYSA-N	476.411	5.477	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br	35973799	BIBYABZCDDPSRZ-WEVXLUSXSA-N	494.429	6.152	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97950891	OEXQFFNMXMLVGY-NRFANRHFSA-N	494.891	7.520	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	253498104	KESBUZBXJMXUNA-ZFMBNBQVSA-N	495.704	5.785	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc(F)c1	882647	AELKFICEQPMHNU-RUZDIDTESA-N	469.512	5.536	30	50	JKEA	
COc1ccc(C2=C(Nc3ccc(C(=O)NCc4cccnc4)cc3)c3ccccc3C2=O)cc1	1170574	CHVHCSDTXHFXSJ-UHFFFAOYSA-N	461.521	5.197	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2scc(-c3ccc(C)cc3)c2c1=O	2680116	LOTSJDZGOFSNBN-UHFFFAOYSA-N	473.450	7.219	30	50	JKEA	
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O	3831332	MBWXNTAXLNYFJB-NKFFZRIASA-N	450.707	9.158	30	50	JKEA	endogenous,fda
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9019931	RDJMUURHXNDDQK-OAQYLSRUSA-N	464.861	5.040	30	50	JKEA	
COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	18142985	LLGDKUIHNBVTMB-JOCHJYFZSA-N	479.989	5.191	30	50	JKEA	
O=C(NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)SC[C@@H]1Cc2ccccc2O1	109105106	GKRNSTCGSOJWRT-QMMMGPOBSA-N	489.306	6.009	30	50	JKEA	
COc1ccc(/C=C2/C[C@@H](C(C)(C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	252695017	TXCISFRNGOMHIN-CLCZTFDOSA-N	450.575	6.213	30	50	JKEA	
CCCCCCCCCCCCCCC1=C([C@@H](O)[C@H](CO)NC(=O)CCCCCCC)C1	1501016267	AQFQOEPCXZMMDT-XTEPFMGCSA-N	451.736	6.976	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1423059	CRXLDQJNWWWIMH-HNNXBMFYSA-N	488.059	6.073	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1cccc(Cl)c1	1429654	PPIKOUPZDWIQQO-SFHVURJKSA-N	465.018	6.316	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2OC)cc1	4132828	FYNNJGLCGRYEOB-DNOBIOAJSA-N	486.568	5.701	30	50	JKEA	
O=C(/C=C\c1cccc(Br)c1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O	4552150	MEIMHYBGAMDDQW-XFXZXTDPSA-N	475.298	5.762	30	50	JKEA	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	9261331	WWBHLKWXWBLQFT-UHFFFAOYSA-N	487.000	5.445	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccs1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9730650	AANQTWKXJIIULJ-MNNSJKJDSA-N	476.601	6.959	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Cl)c1	13552493	KQGMAZPHZJSCRN-QHCPKHFHSA-N	470.997	5.047	30	50	JKEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2c(-c3ccc4c(c3)OCO4)noc2n1	13641182	BWJFNRGMLBOHQH-LBPRGKRZSA-N	472.526	5.237	30	50	JKEA	
CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccc(Br)cc1	16247886	DFJJNONJYMZJQM-HLGQQVFSSA-N	480.815	5.391	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Br)cc3)nc1-c1ccccc1)CCCCC2	19840941	KOHLDQPHBJJKDG-UHFFFAOYSA-N	498.428	6.146	30	50	JKEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)O	101012127	POLUBCZDXCRLTQ-UHFFFAOYSA-O	482.858	9.920	30	50	JKEA	
CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253501640	GXDRQKRSEWVQDF-WWOBQZBESA-N	481.633	5.381	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1	707848	ALTIOUFWZINGLC-FQEVSTJZSA-N	481.346	5.518	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OC1CCCC1	1134540	UGZSLPGDSDZIBJ-UHFFFAOYSA-N	463.618	5.990	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1446022	PTOCMKNTLQCZCJ-KRWDZBQOSA-N	482.030	6.011	30	50	JKEA	
C=CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3	1888080	RRMSCBATARRNPC-UHFFFAOYSA-N	487.650	5.980	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2	2073775	WGSVGCBCCNNGPV-OAQYLSRUSA-N	459.487	5.488	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	2375936	NCBQKEPKETZTCR-JCMHNJIXSA-N	461.612	5.634	30	50	JKEA	
O=C(O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1)c1cc(Cl)nc(Cl)c1	2581926	RAIXIVCKJURNDY-NUGSKGIGSA-N	453.738	5.315	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1OCC	2731785	NTBQXOLUUYJVLX-IQGLISFBSA-N	481.614	5.088	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2sc(C)c(C)c2c1=O	2865606	VTFXKBZHPMTGGR-UHFFFAOYSA-N	487.956	5.664	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1	4081917	KPACNFFWOQBDGQ-WXTAPIANSA-N	480.486	6.573	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC(=O)c2ccc(OC)c(OC)c2)c1	9360681	FRSAAWNFJXKRBZ-XYOKQWHBSA-N	452.890	5.481	30	50	JKEA	
C(#Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1	12375835	UHXZMFKNJAOBKO-UHFFFAOYSA-N	496.613	8.210	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2cc(C)cc(C)c2)SC1=S	15800336	MTJWOUXQCZVUHJ-STZFKDTASA-N	460.020	5.802	30	50	JKEA	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	16392983	NDRXRLCPEOVRJJ-VWLOTQADSA-N	481.633	5.964	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	100988124	RVNRPNIBFJHUAF-HNNXBMFYSA-N	493.715	6.453	30	50	JKEA	
CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1cccc(C)c1)c1ccccc1	169815710	FMYGCYGTVVWXCP-LJAQVGFWSA-N	465.798	8.634	30	50	JKEA	
C[C@@H]1CCCN(/C(=N/c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)C1	2050025192	YOVHAVGODBOCJO-CJKAMLGESA-N	455.602	7.426	30	50	JKEA	
COc1ccc(CCNc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)cc1OC	639651	OGGYEKJPYAPKDO-UHFFFAOYSA-N	476.580	5.930	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1	674288	HRQIFKIVRMXYFZ-DYESRHJHSA-N	463.496	5.032	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1OC	709698	NAJZQLGAXXCHNT-PRAQEBQASA-N	484.596	6.471	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	975992	HESCHJPDMYMPIQ-OAQYLSRUSA-N	476.872	5.250	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1C(F)(F)F	1067176	RTJGRENTVWAYTB-NYHFZMIOSA-N	475.894	5.893	30	50	JKEA	
O=C(NC(=S)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F)c1cccs1	1751653	OMOGRBVRZMBJGY-UHFFFAOYSA-N	462.437	5.757	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925903	MKCQXXASFVUZMX-QDPGVEIFSA-N	483.995	6.445	30	50	JKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4064378	VSNYRUACCDHCIS-KCWXNJEJSA-N	454.570	6.464	30	50	JKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1N2	9041050	WEYSXVKKUBNLON-WNSKOXEYSA-N	497.429	5.651	30	50	JKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2	16346791	LNPVGHDNEZHUBB-IQGLISFBSA-N	452.489	5.480	30	50	JKEA	
CN(C)c1ccc([C@@H]2NC[C@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1	55212186	NHAFLDDHDMHTGN-IIBYNOLFSA-N	490.576	5.546	30	50	JKEA	
C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@]4(C)CC[C@H]32)C1	1772491112	WXCCRMLNFFAMJC-UBHUKRJASA-N	468.766	9.194	30	50	JKEA	
COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1	1434799	SWIBZQLXQNJJBO-NFQMXDRXSA-N	454.526	5.461	30	50	JKEA	
COc1ccc(OC)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1	2867879	NLZZIVCNDKYJSI-MRXNPFEDSA-N	483.593	6.229	30	50	JKEA	aggregator
CCCCOc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC)cc1	8444102	CPOREFAOAACNOT-QNLPTKCRSA-N	494.635	7.176	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	8920987	UZWQKYXSNUKBOH-LJQANCHMSA-N	497.370	5.253	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1	9331839	FGSJOUKKPPUKDK-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccc(C)cc2c1=O	9805126	GRNOOQWONBBKLI-LMKMVOKYSA-N	489.955	5.289	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(OC2CCCC2)cc1	20161263	YZGBNSIDENLUEU-UHFFFAOYSA-N	484.625	6.337	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1	101017751	QKSSBZZUWZSSJM-UHFFFAOYSA-N	464.543	8.095	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc12	245253549	HBUSAPPKXSJFPL-FKECOHNISA-N	482.668	6.718	30	50	JKEA	
Cc1ccc(CCn2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)cc1	1875287686	UWQWLFGFVGPLTF-UHFFFAOYSA-N	465.944	5.913	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccncc2)cc1	853790	PUARWPKLEFMKBM-FIPFOOKPSA-N	480.564	5.195	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2sc(C)c(C)c2c1=O	2679685	DTEXKKISVUEDFY-UHFFFAOYSA-N	461.612	5.659	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1	4335773	QFRVEDRXGUYKEV-VULFUBBASA-N	457.958	5.777	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O	6378684	GSUNFRSDJKXGPG-UQQQWYQISA-N	485.605	6.426	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(OC)cc2)cc1	8984665	WUGHYKSKXYVKBY-LGGPFLRQSA-N	468.553	5.624	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	9088920	OPTMZWRRLORTGN-IBGZPJMESA-N	469.722	5.280	30	50	JKEA	
COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O	9313347	NNPHTJJEJWDYAK-VWLOTQADSA-N	464.562	5.468	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2	9805241	ZAGAYCVLWVFETM-PWECECGKSA-N	474.969	6.487	30	50	JKEA	
C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC	13517281	WXYSAOIANHTMGB-WQRHYEAKSA-N	451.491	5.685	30	50	JKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731136	OJJRMSVVOSYAKZ-SANMLTNESA-N	496.623	5.623	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O	18179315	CLEFBRWOUPPWTB-XMMPIXPASA-N	492.487	5.116	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	20293456	FYBONLHPNXWSLB-XHNVNVPESA-N	495.666	5.554	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)C1	100027500	KQIZLVBNCWMTJP-GOSISDBHSA-N	453.362	5.558	30	50	JKEA	
CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1	100789424	ULYXBWXUBNQIEQ-SEYXRHQNSA-N	489.380	5.805	30	50	JKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)CNC(=O)CCCCCCCCCCC	504696810	NQTIAYDGVUCKFJ-KSPVXFDASA-N	451.780	8.642	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	822535853	XFJLKJQWWVLROM-KFCKKXKMSA-N	488.625	5.329	30	50	JKEA	
CN(C)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1458869	AJFOEJLJOMTKOJ-SMSORMJASA-N	495.598	6.202	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	2391647	MGMYYFAMWUZFIC-LQKURTRISA-N	489.984	6.042	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542678	AKEUWRMUNFBKMN-VULFUBBASA-N	488.396	5.932	30	50	JKEA	
CCOc1ccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc1OCC	2865420	VFUXQNWYZLKKOA-NRFANRHFSA-N	483.395	7.007	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1C#N	2875483	NZMONLGVAHWSEI-QZTJIDSGSA-N	459.497	5.600	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2	12468440	FUGKYNGSNZCCCZ-UHFFFAOYSA-N	487.610	5.183	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2F)cc1	16426576	PJGQWASYXLLCFD-AKJBCIBTSA-N	493.376	6.576	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19851358	PVVHMFHEXBJFAS-JOCHJYFZSA-N	488.937	6.602	30	50	JKEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1	20167409	ISAPDQSFIOXFOE-OAQYLSRUSA-N	461.389	5.140	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2C[C@H]2CCCO2)sc2c1CCCCCC2	20479738	QMDUSFKNUUDFGL-MRXNPFEDSA-N	497.646	5.040	30	50	JKEA	
Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)c(Cl)c3)cc2)c1C	103512752	CLZGXTJVNYDLIH-KTKRTIGZSA-N	466.346	5.208	30	50	JKEA	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@@H]12	253501211	ODSSDTBFHAYYMD-QKQMCQTLSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F	1857525247	UYITYRCVDQMGBD-ZXFIKSLUSA-N	458.589	7.292	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	710788	OBWWIRKFEJLXJK-QHCPKHFHSA-N	455.476	5.459	30	50	JKEA	
Fc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1	2597703	QEYLDBGPMDPYSO-ZMOGYAJESA-N	458.356	5.488	30	50	JKEA	
C=CCOc1c(OC)cc(Br)cc1-c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12	16246718	OLSSBMONILUPJZ-UHFFFAOYSA-N	485.286	5.018	30	50	JKEA	
CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC	85480164	OQQOAWVKVDAJOI-RUZDIDTESA-N	456.708	7.276	30	50	JKEA	in-vitro
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950676	XGDNHNDBPXQCCC-HNNXBMFYSA-N	493.715	6.453	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1	100004501	HEANFNVQNLVDJH-IBGZPJMESA-N	453.398	5.370	30	50	JKEA	
COc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1Br	244641267	GMMZPPYWOZIPTQ-UHFFFAOYSA-N	462.391	5.179	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1OC	812907	NKQSOOLNQUGKHI-WRHNGFHOSA-N	486.568	5.701	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O	2307510	FCEBOOGRMNVPLY-UHFFFAOYSA-N	499.651	6.990	30	50	JKEA	biogenic,in-vitro
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1	2553374	MEXGSTJUKWRSLK-WPWMEQJKSA-N	482.005	6.059	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	9271361	ULMWCTDKHBBRGE-HXUWFJFHSA-N	483.749	5.276	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2)cc1	9860937	DJRJWBAPCKRWTC-CHJDUVSTSA-N	467.613	6.521	30	50	JKEA	
COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC	12418744	CTXLUEZNPQUBPC-YHAMSUFESA-N	482.536	5.812	30	50	JKEA	
CCOc1ccc(/N=C(\NCCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1	15660041	NDNMBGHTWRBOEX-DEOSSOPVSA-N	491.588	5.110	30	50	JKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@@H]3c2ccncc2)c1	16426752	ANYDWTLFGIKHNA-HMILPKGGSA-N	455.558	5.695	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	16731700	DVLNQJIVIWQDBN-NRFANRHFSA-N	476.356	5.173	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(C)c3)c(Br)c2)SC1=S	32670993	QNKFKPIJVRCBHS-ZHZULCJRSA-N	490.444	5.603	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21	60272438	NBCVECUGDUAJNM-UHFFFAOYSA-N	454.743	8.799	30	50	JKEA	
O=C(/C=C/c1ccc(O)c(OC(F)(F)F)c1)CC(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1	95581081	VYZIRWXDHRZJKK-IJIVKGSJSA-N	476.325	5.150	30	50	JKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(C5CC5)[nH]c4c3)C[C@@H]1C)C2=O	888090297	QDCBFPDWXBYKFI-QDXKXIGTSA-N	493.947	5.030	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2cccs2)c2nc3ccccc3nc12	1776005113	BIWDZZXAVYXRLW-UHFFFAOYSA-N	457.946	5.666	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC	856560	BIJGBXKJZPATLT-MRDQGFSESA-N	490.987	6.345	30	50	JKEA	
Cc1sc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4F)C(=S)N=C3O)c2C)c(C#N)c1C	1096994	OTUZRRJNURBEFR-LICLKQGHSA-N	478.574	5.455	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC	1129893	IHFOVAJPOOAMHO-DWXRJYCRSA-N	477.557	5.144	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1	1439964	XNBIEKCOXJFRTJ-UHFFFAOYSA-N	462.406	5.422	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1Cl	2855540	FFEVTWULRAQJLH-UHFFFAOYSA-N	468.007	5.639	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12462440	AVZVHWGODYXBSB-IQGLISFBSA-N	492.597	5.812	30	50	JKEA	
COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc(OC)c4)C3=O)n2)cc1	13573892	FATSMPDNYBKIDN-RMLRFSFXSA-N	483.553	5.046	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	19535922	NTHOJDDTSHWATM-NRFANRHFSA-N	490.394	5.007	30	50	JKEA	
CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1	20617978	ZGADPNLFQQLLRF-FOKLQQMPSA-N	463.346	6.011	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)O)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349085	LJPUGRPGGYXVTB-UMUKFSEISA-N	456.711	7.832	30	50	JKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525111	HJPRFXLYHWGFAI-JPBLYVJZSA-N	470.782	9.418	30	50	JKEA	
CCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CC)[C@@H]2c1ccc(OC)cc1	681810	ATPUWYIQMHFFMZ-ROTAYESASA-N	496.607	6.405	30	50	JKEA	
CC(=O)Oc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	718103	XLODKTCTUZNULE-PZGXJGMVSA-N	466.537	5.532	30	50	JKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1c(-c2ccccc2Cl)noc1C	939859	NYDCOPVXNKYQSJ-UHFFFAOYSA-N	499.906	5.994	30	50	JKEA	
COc1ccc(NC(=O)CSc2nc(Cc3ccccc3)cc(C(F)(F)F)c2C#N)c(OC)c1	1125883	XOQBHBWSKIOYMQ-UHFFFAOYSA-N	487.503	5.311	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	1453842	UOYYLPOGQYNCST-NVQXNPDNSA-N	459.542	5.169	30	50	JKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OC)cc1	4231437	PXKMSZPLMLVEPG-MTDXEUNCSA-N	491.613	5.722	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	8855004	BSWDXTJXDLVLPI-XVTZWQNCSA-N	469.628	5.202	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(-c3cccc(Cl)c3)o2)C2=C(CCCC2=O)N1	18080649	PPQHEXDSXBFIMU-AREMUKBSSA-N	473.960	5.910	30	50	JKEA	
Cc1ccc(/C=C/C(=O)c2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)sc2C)cc1	25585239	JLZRCFOZFKLFSO-ISLYRVAYSA-N	461.590	7.176	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1	35973771	INNQNHQEXVCSJO-CFESPSLPSA-N	458.602	5.456	30	50	JKEA	
CCCCCCCCCCCCCCCCCCN1c2ccccc2Sc2ccccc21	100696607	IGUHKPOQPVTBEO-UHFFFAOYSA-N	451.764	10.551	30	50	JKEA	
O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2cc(F)cc(F)c2)CC1	328579190	ZRMOLYJSIYXENM-UHFFFAOYSA-N	492.522	5.127	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	649455	POOOOZLYSPZRFX-RUZDIDTESA-N	499.966	5.598	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(F)cc2)cc1	909250	UGFGNXIOYONPMK-NFQMXDRXSA-N	475.560	5.682	30	50	JKEA	
CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC	2076948	BINPHSRHRHJMJA-UHFFFAOYSA-N	495.660	5.816	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br	2758081	AVCPQZCMALYPMU-HOYKHHGWSA-N	480.402	5.764	30	50	JKEA	
O=C(Nc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1	2820006	REFGUHKYXWDPAS-POAOKBCDSA-N	493.479	6.257	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(CC)C2=O)c(OC)c1	9057126	RYPCESOCVYVSDV-JCMHNJIXSA-N	490.046	5.756	30	50	JKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-]	9111004	ZLEQUAHCDQGXOZ-YAOQVBECSA-N	494.425	5.796	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccco3)CC2=O)N1	20322556	WULMMTRKDDXFQQ-MMTVBGGISA-N	467.565	6.280	30	50	JKEA	
C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccccc1	22276364	KXZXEPLPSOTCLK-ITYLOYPMSA-N	452.554	6.199	30	50	JKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21	100658462	MNYPAGQAPFLMSN-UHFFFAOYSA-N	467.566	6.069	30	50	JKEA	
O=C(O)C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)Cl	105125577	YSPJDMQUTGFRFK-UOWFLXDJSA-N	479.884	5.522	30	50	JKEA	in-vitro
CCCCCCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)Cn2c1nc1ccccc12	1848442630	CMLGMBAFEIVKRI-IBGZPJMESA-N	467.013	6.042	30	50	JKEA	
COc1cc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)ccc1C#N	1875302455	QZIHAPGBRZICDG-RUZDIDTESA-N	487.431	5.071	30	50	JKEA	
CCOC(=O)c1c(C)nc(SC[C@@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1	1134578	ARCDRMYSNWSNEQ-CYFREDJKSA-N	456.633	5.234	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1COc1ccc(C(C)(C)C)cc1	2791937	WQCLHCWAEXNSDA-RPPGKUMJSA-N	464.513	5.353	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	2801433	MCVJWFNBRQOJOE-JOCHJYFZSA-N	470.396	6.341	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2	2977035	WODDEFWXLQDJIA-SFHVURJKSA-N	475.393	5.085	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccccc2Br)c1	9136370	XCDZYGOIXIMXLY-JLHYYAGUSA-N	455.279	5.712	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1c[nH]c3ccccc13)N(C(=O)C1CC1)c1ccccc1N2	9272703	TYXBHWAYFSJVLY-DFXYEROKSA-N	473.576	6.479	30	50	JKEA	
N/C(=N\c1nc(=O)cc(CSc2ccc(Cl)cc2)[nH]1)Nc1ccc(Oc2ccccc2)cc1	9313261	LTZKITOERKVSAL-UHFFFAOYSA-N	477.977	5.566	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013612	GKACPTPUOJAHCY-RBTNQOKQSA-N	466.556	6.134	30	50	JKEA	
CCc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1	12413280	ZTQPQKIIXDGEIL-NRFANRHFSA-N	458.627	6.369	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccccc2OC)SC1=S	13939922	GPTVDZRFVQWJSW-UNOMPAQXSA-N	496.437	5.847	30	50	JKEA	
C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccc(C)c1	16382077	BMBMMPUHLDMSNK-UHFFFAOYSA-N	454.599	5.437	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCC	97944282	WMOBLRURFXZUMY-MSUUIHNZSA-N	478.846	11.268	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	1182288	XQBFHRZKMRMRTK-MMTVBGGISA-N	467.525	5.905	30	50	JKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)o1	2111810	NSYYXWSHRJFRDB-UHFFFAOYSA-N	491.616	8.088	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1cccc([N+](=O)[O-])c1	8444472	MLCHTFAJBQCRSH-SANMLTNESA-N	467.525	6.048	30	50	JKEA	
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccco2)cc1	8818280	ORADDLQDUCYHLG-PBBNMVCDSA-N	469.585	6.046	30	50	JKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1cc(OC)ccc1OC)C2	12036068	JSHXNVCVLIGCAH-UHFFFAOYSA-N	491.609	5.107	30	50	JKEA	
C=C(Cl)Cn1c(=O)c(CN(C)[C@H](C)c2cc(-c3ccccc3)[nH]n2)cc2ccc(SC)cc21	14999828	UKIOPFKFEBOJME-GOSISDBHSA-N	479.049	6.059	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1	19761585	AMYWHFYWSGWPSB-HOYKHHGWSA-N	451.950	5.273	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1	19800423	NUDSEFCAEFEEHQ-SANMLTNESA-N	499.538	5.545	30	50	JKEA	
C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1csc2c1CCCC2	20417617	ZBYOYPOEWKLOLW-UHFFFAOYSA-N	464.685	6.796	30	50	JKEA	
C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	36371982	MCXKVILHTHXERY-FXZBFONQSA-N	460.614	6.110	30	50	JKEA	
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	102299927	FTTKFDCSVAEVNL-UDCWVNPZSA-N	495.575	5.611	30	50	JKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@@H]12	230217277	IFMNPHXKQINIIN-JTAGDSCSSA-N	452.598	6.214	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc1OC	709938	DVSIYWDOMYVZHA-CHAGWJKLSA-N	462.496	5.962	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)s2)cc1OC	720551	YXXKGOBXKXZGPI-SGANQWHYSA-N	466.990	6.398	30	50	JKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21	2290628	YLBDSGIZDYTTQT-UHFFFAOYSA-N	471.395	6.001	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2757924	ASLDUKCWEUMMEJ-OKDKDVNESA-N	484.423	6.697	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(C)c(Cl)c1	2860402	ZCQNEGWUIQWWLI-UHFFFAOYSA-N	470.982	5.000	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1	8846616	SNFXQKQDIARSAL-AREMUKBSSA-N	473.544	6.568	30	50	JKEA	
COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cccc(Cl)c4)C3=O)n2)cc1	8935227	BCDOGNRWWCECQZ-BYNJWEBRSA-N	487.972	5.691	30	50	JKEA	
C=CCOc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)c1	16319496	UMNTYZUYGDVZAJ-DEOSSOPVSA-N	485.492	5.378	30	50	JKEA	
C=CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(SCCCC)cc1	16381575	BQMRDTYXULCVLK-UHFFFAOYSA-N	466.676	5.872	30	50	JKEA	
Cc1c(C)c2c(C)c(C)c1C[S@+](C)Cc1ccc3ccc4ccc(cc4c3c1)C[S@+](C)C2	25694421	SUXNWRVSKCHQDY-MEKGRNQZSA-N	458.736	7.437	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	100857299	RYYMMJSZWQMHMH-MRXNPFEDSA-N	456.842	5.675	30	50	JKEA	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)c1OCc1ccc(Cl)cc1	101021600	YWJHCTOMRWTILI-IQONLBCLSA-N	485.367	5.112	30	50	JKEA	
C#CCCC1(CCSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)N=N1	2325899760	VMASMGDNONLBRT-UHFFFAOYSA-N	456.596	6.172	30	50	JKEA	
COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	883367	KICJLEDQASEMSF-KWMCUTETSA-N	456.542	5.692	30	50	JKEA	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OCc2ccccc2)cc1	1035432	HBEXCRWPVQUGMR-OAQYLSRUSA-N	473.598	5.271	30	50	JKEA	
CSc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	1429671	KCSGYQOMAGEOLS-LJQANCHMSA-N	476.667	6.384	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1	2861936	PHZKZGJAKUGRSR-UHFFFAOYSA-N	453.782	5.822	30	50	JKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCSc1ccccc1	2877928	QTKGWJOONALGRX-NRFANRHFSA-N	455.410	7.078	30	50	JKEA	
CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4047857	WZIDIYBPIAROLK-SMSORMJASA-N	467.613	6.521	30	50	JKEA	
N#C[C@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1	4546592	WMXDSMZMGNUBCW-GOTSBHOMSA-N	478.806	8.464	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)c(Cl)c1	6458858	KXWUKYHWLDWPND-HXUWFJFHSA-N	490.339	5.363	30	50	JKEA	
O=C1C[C@H](c2ccccc2OCc2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	8974425	PTYLEWOCZHBIRJ-GPNASLBKSA-N	472.588	7.245	30	50	JKEA	
CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(=O)CC)c3)cc2)c1	9427718	UALRNGFLSYPMQY-YTEMWHBBSA-N	480.564	6.176	30	50	JKEA	
N=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)O	95537789	FWBPSSMCLDHZRS-UHFFFAOYSA-N	488.122	5.139	30	50	JKEA	in-vitro
CCC/C(=N\OC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@H]([C@H]2CCCSC2)CC1=O	165032255	KRQUFUKTQHISJB-FYIMSVGUSA-N	466.043	6.214	30	50	JKEA	
Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N2c2ccc(C)cc2)cc1	206320054	RWOXWYYUOIELNO-ACQOKJFWSA-N	494.572	7.070	30	50	JKEA	
CC(C)Oc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	2920417	RXHXILJGFGQWFX-MHZLTWQESA-N	490.441	7.699	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2cccc(Cl)c2)c1	25781771	IBCOLMCTGDEIPZ-UHFFFAOYSA-N	490.043	6.892	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	35981151	MHSHLKOFHPUNPT-CPTIDLKLSA-N	461.558	5.104	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)c1OC	218058331	CMTOPFXWUAZJHN-CFKHXJFWSA-N	479.488	5.309	30	50	JKEA	biogenic
COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(Cc2ccccc2)C1=O	824698919	IVZZPAWQNJXVMM-UMUYUUQJSA-N	479.399	6.262	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C#N	1067725	WLRRVRPPNIRHCM-MJGOQNOKSA-N	489.523	5.608	30	50	JKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CCC2	1162293	SUBAJSFZJLJJLL-FQEVSTJZSA-N	492.588	6.404	30	50	JKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(C)cc2)c1C#N	2274929	JPVOCJISMXOYOV-UHFFFAOYSA-N	450.563	6.579	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1	2757654	AIGDBNVIISQUOL-HXUWFJFHSA-N	482.440	5.083	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	2758255	VNRZVQQFZUDSMH-XHCCPWGMSA-N	491.584	5.027	30	50	JKEA	
C=C(Cl)Cn1c(=O)c(CNCc2cccc(C(F)(F)F)c2)cc2cc(OC)c(OC)cc21	15003762	HOFCPAYQVFOBNI-UHFFFAOYSA-N	466.887	5.080	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC	19771068	LYBFPNUAZWKUFM-GKVSMKOHSA-N	481.976	5.282	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	20057960	KAWGPOAQQGHTPI-HHHXNRCGSA-N	492.660	5.512	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(Cl)ccc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12	1875287652	SVGCCJSLSFXTBT-UHFFFAOYSA-N	486.362	6.258	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nc2sc3c(c2c1=O)CCCC3	1746492	PKWHLYCJFYIBOC-UHFFFAOYSA-N	467.660	5.551	30	50	JKEA	
N#C[C@H](c1cccc(Cl)c1)[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	2549056	UGOKGNOHVCNHEW-FGZHOGPDSA-N	473.197	7.420	30	50	JKEA	
CCCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC	2757181	QDJVGAXSOPDSBI-SANMLTNESA-N	472.610	5.687	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCCC	4065063	NSAXGXMHIDMEEE-IDISGSTGSA-N	459.586	5.790	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2ccc3ccccc3c2)[C@@H](C#N)c2c(Cl)cccc2Cl)cc1	4546617	PFIWTYNMAXZESF-DNQXCXABSA-N	474.387	7.819	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1	19761572	RYCXKTQRCATCCL-AMBFMVRQSA-N	484.423	6.697	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	20123460	BUPHCGUYSWBRJK-HWIKTNENSA-N	493.987	5.772	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC	101335439	PIQYHHXHUKNVIF-XIEYBQDHSA-N	498.579	5.696	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@@H]3O[C@@]32C1	257348281	DBUSNWUAWNYISA-XUZJMBFASA-N	454.695	7.113	30	50	JKEA	
COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	883374	KICJLEDQASEMSF-XDBZFTIUSA-N	456.542	5.692	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	1097615	SDUCGNJMNAKSTA-JRPXNJEYSA-N	496.563	5.461	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	1122217	ZEXQKTWHKKGFCX-OAQYLSRUSA-N	486.307	5.136	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	1201228	MJOXXALMDIVQFV-GIGWZHCTSA-N	479.576	5.800	30	50	JKEA	
COc1ccc(/C=C\C(=O)c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)cc1OC	4552148	JXSDXOKGOJNLOE-WQLSENKSSA-N	456.454	5.017	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	8413905	ZCXXZPUHCVRVDO-NRFANRHFSA-N	494.414	5.665	30	50	JKEA	
CC(C)(C)CC(C)(C)/N=C(/S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1	13482848	CCNCSKXPANGDKT-UHFFFAOYSA-N	470.646	6.666	30	50	JKEA	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)ccc1OCc1ccccc1	16267398	CFVUFOIEQDARQK-OYKKKHCWSA-N	479.001	6.518	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC	19770186	UPKUJPCIYRQYEF-SZCFDOLESA-N	475.585	5.407	30	50	JKEA	
CCOc1ccccc1/C=C1\CN(Cc2ccccc2)C/C(=C\c2ccccc2OCC)C1=O	25782319	GPYGXROZMFCASH-BFNWXZRRSA-N	453.582	6.036	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	239347272	MPDGHEJMBKOTSU-VXGWYDARSA-N	470.694	6.413	30	50	JKEA	biogenic
C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	498050521	KHTGOHDIOFYLDP-PJZOPOPDSA-N	483.554	5.907	30	50	JKEA	
O=C(NC(=S)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1)c1cccs1	1893799	FNXHNWLVEKCMSD-UHFFFAOYSA-N	462.437	5.757	30	50	JKEA	
N#Cc1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCCCCCCCC2	2103206	HRRJFLYZEMMNQR-UHFFFAOYSA-N	457.064	7.960	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1	2553397	RGWOEBVTANHZBM-WGOQTCKBSA-N	467.978	5.669	30	50	JKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1	4046257	MGYXPCFXGCGOSJ-UHFFFAOYSA-N	465.416	6.655	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)cc1	5944475	GIHUDPDNPJLUEU-LQKURTRISA-N	480.033	5.953	30	50	JKEA	
CCOc1ccc(NC(=O)c2sc3c(c2N)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1	9969660	TWGLRAANCLBHOC-HXUWFJFHSA-N	494.016	6.199	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@H](C)C2	14055711	PNUVNNYGAJZEDQ-AWEZNQCLSA-N	459.040	5.702	30	50	JKEA	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1	18286658	KSDJXFDPWRHOGJ-MUUNZHRXSA-N	483.587	6.349	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@@H]2c2ccncc2)cc1	20375248	MVDBHVWUORGHKF-RBISFHTESA-N	498.554	5.334	30	50	JKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)c(C#N)c1C	20563011	SAWKDUXRHQMJAC-UHFFFAOYSA-N	483.597	5.581	30	50	JKEA	
O=[N+]([O-])c1cc(/N=C/c2cccc(Cl)c2Cl)ccc1/N=C/c1cccc(Cl)c1Cl	25560459	LMSWRLYMRMFPHC-CVWNTLDFSA-N	467.139	7.710	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	100696236	CXMXFZPHPMZXRN-MJGOQNOKSA-N	491.953	5.277	30	50	JKEA	
O=C(Nc1ccc(Cl)cc1Cl)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	107577862	KYYVOEBMCGSEAK-UHFFFAOYSA-N	470.065	5.830	30	50	JKEA	
CC(C)(C)[C@H]1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1	253390400	VMYVRLNQFNSHSX-XITMRUMQSA-N	468.251	8.792	30	50	JKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1cccc(F)c1	980600	OHPVAOXSUGXWJW-UHFFFAOYSA-N	467.290	5.638	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl	1156722	KTGJPUUJJHWTPG-UHFFFAOYSA-N	478.972	6.446	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	1175056	ZOWULQWXVGQDOF-NRFANRHFSA-N	495.328	6.619	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(-c2ccccc2)cc1	2844989	NFCUSWWLFUQVKX-CUNXSJBXSA-N	453.538	5.871	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1)c1cccs1	8740496	JYEJWPXOGQCXCE-DEOSSOPVSA-N	468.534	5.714	30	50	JKEA	
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	64624433	FEBCMJRMESQQMH-UHFFFAOYSA-N	460.318	8.256	30	50	JKEA	in-vitro
Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1C(=O)/C=C/c1ccc(Cl)c(Cl)c1	170614237	IIABJYBHDLRNDR-NTUHNPAUSA-N	452.768	8.067	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533658	PDMSRLCGHWRZSD-UBJJLWHUSA-N	477.649	5.238	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2sc(C)c(C)c2c1=O	628473	JAXXKAKEMRHYQQ-UHFFFAOYSA-N	454.404	5.298	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(-c3ccccc3)cc2c1=O	943981	OBXBJZXZRJCPCR-UHFFFAOYSA-N	490.610	5.000	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	1119630	WXIRRRZMRPUIKN-MUUNZHRXSA-N	486.612	5.255	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1	2542099	OIIRGKOXWQWKNR-OAQYLSRUSA-N	460.883	5.965	30	50	JKEA	
CCCCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccccc2)cc1	8448958	HGQIOTRXVHWZQR-UHFFFAOYSA-N	484.596	6.213	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013726	GJXDKUJFKIJQNR-LYZGTLIUSA-N	498.623	6.548	30	50	JKEA	
O=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1	13915240	BIAANBRJILOHSY-WOJGMQOQSA-N	469.316	5.299	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	16285865	ZIQFCJXGQZSXPW-KOSHJBKYSA-N	450.604	5.129	30	50	JKEA	
COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3O)n2)cc1OCc1ccccc1	16310171	WFZOCZYNJJRQPN-OGLMXYFKSA-N	454.530	5.216	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC	16730878	MOHWSBKDXWHNOE-JOCHJYFZSA-N	499.350	5.184	30	50	JKEA	
COc1cc(OC)c(/N=C/c2ccc(/C=N/c3cc(Cl)c(OC)cc3OC)cc2)cc1Cl	18169583	ZUHOVKHTPAFKTF-OCHFTUDZSA-N	473.356	6.529	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19770363	PRLZQYKXFUCSOS-KMRXNPHXSA-N	484.983	5.840	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19805143	XHZGCUAQEHBTLU-LXFBAYGMSA-N	494.547	5.700	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	35981164	MILXDAKWVSPOIY-OKDKDVNESA-N	484.423	6.697	30	50	JKEA	
CC(=O)Oc1ccc(-c2ccc(/C=N/c3cc(C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)ccc3C)cc2)cc1	100486691	MGXSRWOTYALFRR-OCNPPMRMSA-N	479.620	6.921	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	100693941	VDKBUQGXJDVARP-KRWDZBQOSA-N	482.861	5.234	30	50	JKEA	
FC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)[C@]1(F)C(F)(F)F	166928182	SBNWPMRXHGHIIC-XZIMBLGRSA-N	450.063	5.718	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	2055398	NOVRGCHOSXCPSJ-NRFANRHFSA-N	462.417	6.473	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1	2190640	XTCURHDHQWSCHM-MHZLTWQESA-N	475.585	5.203	30	50	JKEA	
CCCCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12	2284994	CHTFKUNZMBMZMZ-UHFFFAOYSA-N	474.826	7.835	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1	2784172	VGMAXINGOJPORV-VWLOTQADSA-N	463.599	5.743	30	50	JKEA	
CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c(C)n1	2788558	YBKSUKDYZZPYBT-TUCSVVMZSA-N	454.684	6.237	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067773	QGAXBNIKXDSXNP-DCFHFQCYSA-N	494.031	6.300	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	9113368	NHUCYTQLMRBXEA-FNZWTVRRSA-N	461.558	5.019	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1	10007600	SPRYOESYPTYMHW-SSEXGKCCSA-N	462.549	6.496	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br	1168437	IHTJBLFKLOOBPO-HFJWLAOPSA-N	475.386	6.437	30	50	JKEA	
C=CC[C@H](Nc1ccc(Cc2ccc(N[C@@H](CC=C)c3ccc(C)cc3)cc2)cc1)c1ccc(C)cc1	2132024	JRVCPQZDJWRIRA-PXLJZGITSA-N	486.703	9.353	30	50	JKEA	
CCOc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(O)c(OCC)c4)cc3)cc2)ccc1O	2167606	GCPQKDGETKHURV-YMQWWVFYSA-N	494.591	6.987	30	50	JKEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	2269341	AGEQPPKXSYZQIR-DNTJNYDQSA-N	458.168	5.194	30	50	JKEA	
CCCCCCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	3039764	PAWZKBMLLHFGSD-HNNXBMFYSA-N	468.174	6.944	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(CC)sc1SCC	9982660	DTPOVUMPZQHSJW-HOYKHHGWSA-N	481.683	6.347	30	50	JKEA	
O=C1C[C@@H](S/C(=N/Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1	13080869	IKDCDBLRPSOAHU-JOCHJYFZSA-N	493.972	5.102	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	16426695	RXRYAOOHVJUQOQ-BSEYFRJRSA-N	477.542	5.740	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(SC)cc1	20482315	VTGSFKQTYOLWEN-XDHUDOTRSA-N	468.018	5.987	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccs2)cc1	25783158	WWUUXIMMSIMKAU-QYBDOPJKSA-N	471.582	5.152	30	50	JKEA	
N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N	95681659	BQBPZGPUHIVSAM-UHFFFAOYSA-N	452.092	5.116	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1N	100969898	RMSAMELDLCWLCB-UHFFFAOYSA-N	494.786	7.740	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccco1	2602696	PRADTQYLHDGVBB-DEOSSOPVSA-N	452.466	5.245	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)NC1CCCCC1	2859277	BXTBWUJWEHVBLQ-UHFFFAOYSA-N	450.608	5.046	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O	9010202	ZGTSKIXJAQDOFN-XMMPIXPASA-N	497.975	5.164	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc([N+](=O)[O-])cc1	9270431	SRDOTCPLHRZRGE-HXUWFJFHSA-N	459.424	5.300	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)ccc2OC)CC1	12570602	UZSUMVAGKVCNOL-UHFFFAOYSA-N	499.080	5.807	30	50	JKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2c3ccccc3-c3ccccc32)CC1	19707420	USRUOLCXJKYGAZ-UHFFFAOYSA-N	483.619	6.122	30	50	JKEA	
O=C1C[C@H](S/C(=N/c2ccc(Cl)cc2)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1	100608841	UNRGCVNDXHWMQB-QFIPXVFZSA-N	481.980	5.364	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@]4(C)CC[C@H]32)C1	253531304	GCNCNCPWKSDMMJ-QELBYMHASA-N	450.623	5.921	30	50	JKEA	
C=C(C)COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1	263586744	XMGLLNPZSYPRIQ-RUZDIDTESA-N	455.558	5.377	30	50	JKEA	biogenic
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S	2198562	APFUERHNSHSUDT-JCMHNJIXSA-N	461.612	5.714	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9635946	ZZAFSIMHOALAJP-RUZDIDTESA-N	462.471	6.522	30	50	JKEA	
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2)cc1	9860936	DJRJWBAPCKRWTC-RCRUUEGKSA-N	467.613	6.521	30	50	JKEA	
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)cc1	71767232	LEPBMOQYUCUVHO-WYMPLXKRSA-N	463.342	5.241	30	50	JKEA	
CCCCCCCCCCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	100230206	KPCZMOHERCSSSC-SANMLTNESA-N	467.606	6.136	30	50	JKEA	in-vitro
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)O	101012125	HKAPCOGUHMXWFG-UHFFFAOYSA-O	468.831	9.530	30	50	JKEA	
CCCCCCCCCCCCNCCCNCCCNCCCCCCCCCCCC	101356879	SZRSIBPMWGQCLR-UHFFFAOYSA-N	467.871	8.377	30	50	JKEA	
COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1	215864196	IVLKWMOZVCUMGY-FWUCURJTSA-N	476.576	6.862	30	50	JKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@H](N=[N+]=[N-])CC[C@]5(C)[C@H]4CC[C@]23C)cc1	253500020	UDEIYWGLDYMJJT-XEGVKQLMSA-N	471.667	6.791	30	50	JKEA	biogenic
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2CNc2oc(-c3cccc4ccccc34)nc2C#N)c1	2050024791	SIIWMUUODKZWAI-UHFFFAOYSA-N	495.586	7.448	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1	781228	PTTMUMPIYPBVOZ-FYSMJZIKSA-N	451.563	5.735	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1	1213360	XSHJVDGRRMZQKS-GDLZYMKVSA-N	479.576	5.977	30	50	JKEA	
CC1=C(OS(=O)(=O)c2ccc(Cl)cc2)C(C)(C)[C@@H](c2ccc(Br)cc2)OC1=O	1738671	GSQLQHWXHOVGFS-GOSISDBHSA-N	485.783	5.406	30	50	JKEA	
C#Cc1cccc(NC(=O)c2ccc(Oc3ccc(NC(=O)c4cccc(C#C)c4)cc3)cc2)c1	2924893	AGGDBSZVYYSSJX-UHFFFAOYSA-N	456.501	5.946	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	16731186	PEHXDTGBHQZWIX-OAQYLSRUSA-N	487.314	5.315	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	27546996	RQUMQERHUUCZOY-NGOKVRLYSA-N	482.555	5.835	30	50	JKEA	
CCCCCCCCCCCCS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100699468	SBWHLOAEBCUOFI-FQEVSTJZSA-N	454.474	6.735	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	651945	NYHUOVDGHFNILE-BTYSJIOQSA-N	499.607	5.849	30	50	JKEA	
Cc1coc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)C[C@H](c2ccccc2)CC3)n1	663911	WJARYPXHMIRDIZ-OAHLLOKOSA-N	472.492	5.272	30	50	JKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1	2824148	SMAAZRWGGAPNMQ-STZFKDTASA-N	496.451	6.932	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2926168	SJOPIKKFEZBHNY-DFBJGRDBSA-N	484.423	6.554	30	50	JKEA	
O=C(/C=C/c1ccccc1Cl)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	12577107	YGUVCDLHHYHWQO-JLHYYAGUSA-N	464.746	6.507	30	50	JKEA	
C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC	15010738	MEVACNVBCBLBBF-RGEXLXHISA-N	490.444	5.466	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1OC	16393267	ASPSDSBGSYRNRP-UHFFFAOYSA-N	473.476	5.387	30	50	JKEA	
CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)Nc2ccc(Cl)cc2)c1	100857631	MTWSIDNHQUBRJV-UHFFFAOYSA-O	459.054	5.917	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	100871076	HPHNOHVTSKDIIT-MOHJPFBDSA-N	493.673	7.240	30	50	JKEA	
COc1cc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)cc(OC)c1	252483152	DWDJEZXDQMMIME-FMIVXFBMSA-N	488.381	6.886	30	50	JKEA	
CC(/C=C1\SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Br)cc1	334157274	NILTZMFPRFEQDL-WACQXBGDSA-N	465.416	6.482	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2775392	AKISHPAFWCATEC-ZBLYBZFDSA-N	459.561	6.063	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2845222	JFMOAUXTNQSIDR-RUZDIDTESA-N	490.600	5.264	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3C)c(OC)c2)SC1=S	2847785	PDJGPFOQILXEBR-XDHOZWIPSA-N	490.444	5.732	30	50	JKEA	
O=C(O)c1ccc(COc2ccc(Br)cc2C=C2C(=O)c3ccccc3C2=O)cc1	9322197	IWHFDSJSNVUGRQ-UHFFFAOYSA-N	463.283	5.189	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1	15836372	YXYDFHGDFPFJNP-NRFANRHFSA-N	455.480	5.343	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	16393604	RNPNUNCJAQVLDQ-XHCCPWGMSA-N	499.636	5.851	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1cccc(C(F)(F)F)c1	19841333	KIQOSPREKPWOGJ-UHFFFAOYSA-N	453.464	5.688	30	50	JKEA	
C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]2(C)CC1	26832348	FRARORPBMYOKKW-DNRQRXMOSA-N	456.711	6.869	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(NC(C)=O)cc2)cc1OC	883336	WYNCTHVMQVRNRF-ACSYHNTCSA-N	483.568	5.642	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	2520100	NVCYIEWAUZXTRE-WGOQTCKBSA-N	464.930	5.025	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3sc4cccc(Cl)c4c3Cl)c2C#N)C1	2758971	QSMPLJMZOIMLPJ-NSHDSACASA-N	463.455	7.545	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2774596	HMMAREBPFUATQM-MUAVYFROSA-N	495.575	5.376	30	50	JKEA	
Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)C1(C#N)C#N	8809668	YUTMQMNAVHTHQS-GSDHBNRESA-N	494.392	6.042	30	50	JKEA	
C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1c(F)cccc1Cl	13325867	NBTTZNRPNKWBNO-UHFFFAOYSA-N	457.880	6.147	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1	13881933	YYDCEOONTZBHIU-QHCPKHFHSA-N	474.047	6.143	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-c2nnc(SC)s2)cc1	100853526	BEVWPXFDOSWZAR-UHFFFAOYSA-N	496.808	8.182	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)[C@H]12	253501069	WLCHQSHZHFLMJH-AMPBMSQNSA-N	486.693	6.010	30	50	JKEA	biogenic,in-vitro
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	674192	YTCJNVGEBCRONS-QUGAMOGWSA-N	457.486	5.498	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1F	797847	OQLCATRLLVCLEY-DEOSSOPVSA-N	455.485	5.146	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	64858820	ONVQHMYEDIKEFP-UHFFFAOYSA-N	489.807	7.983	30	50	JKEA	in-vitro
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccccc3)CC[C@H]1N2C(=O)c1ccccc1Cl	239377985	OIYSDAXUGPPGTE-OXVGDENJSA-N	459.997	5.494	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccc(Br)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	254832743	LDQBVVGRMCQWCB-FKBYEOEOSA-N	460.375	5.591	30	50	JKEA	
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	256432262	IHTMWCSSFCOBDV-QSLZVDGWSA-N	485.651	7.186	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1F	882711	QONFSWCLFRZNND-RUZDIDTESA-N	469.512	5.536	30	50	JKEA	
C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCCC3	1113931	VHDJICLTQJLXOB-UHFFFAOYSA-N	453.633	5.261	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1	1177806	XSQIEHXWDNLRBT-QHCPKHFHSA-N	470.491	5.711	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O	2080470	UVADLPLWRDFWLS-GIJQJNRQSA-N	482.772	5.904	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)nc1C	5357030	YQFLWRDMGWWYAL-GOSISDBHSA-N	482.945	5.065	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)o2)c1	9113503	IYKBKGFCMOTUNY-XHCCPWGMSA-N	461.558	5.444	30	50	JKEA	
C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1cccc(OC)c1	14091293	YNJFMIIRXJCEDI-UHFFFAOYSA-N	487.025	5.177	30	50	JKEA	
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681749	UZNPGWWLKHTVQQ-UHFFFAOYSA-N	468.156	5.480	30	50	JKEA	
C/N=C1\S/C(=C\c2c(C)n(CCOc3ccc(Cl)c(C)c3)c3ccccc23)C(=O)N1C	225440259	WLVPPGCONSFCDN-PZFZXBCHSA-N	453.995	5.522	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	257347734	RYLQXYGKSQBUBH-TZDBLICCSA-N	486.718	6.707	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	668513	HYUSPDDMULAOOD-IBVKSMDESA-N	469.972	5.735	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458981	OKYRPVOIYOZDOI-SMSORMJASA-N	490.559	6.503	30	50	JKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC	8431291	MFDJGQSEJUUCFY-MHZLTWQESA-N	462.590	6.037	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(Cl)c1	9108568	XXYWCCKNVBJNEJ-UHFFFAOYSA-N	458.012	5.161	30	50	JKEA	
C=CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C	9304260	QEEBYFOMOKRYSF-UHFFFAOYSA-N	498.052	5.543	30	50	JKEA	
Oc1ccc(Br)cc1/C=N/c1cccc(/N=C/c2cc(Br)ccc2O)c1	15772480	UIZABCRBYMACRI-ASIDMNOUSA-N	474.152	6.124	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1	20100631	SYAXXAWGBKKPHN-JOCHJYFZSA-N	491.415	5.231	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2	100414937	SPQUZHAMFFIRPS-RSXGOPAZSA-N	465.480	5.451	30	50	JKEA	
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(/C(C(=O)c3ccccc3)=C(/O)c3ccccc3)c2)cc1	101109290	MRPGNTBZVTUVNN-RQZHXJHFSA-N	485.561	5.811	30	50	JKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)[C@@H]1c1ccccc1	107526616	QDDGYQGDIQYXBJ-CSHPTOAJSA-N	485.370	7.551	30	50	JKEA	
N#CC(C#N)[C@H](C1=C(O)[C@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1	226918068	HOLORYGJWUYJIY-SGNDLWITSA-N	493.544	5.674	30	50	JKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12	252695263	XLALVLYSXISYON-XXJIKNKLSA-N	485.668	5.701	30	50	JKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]12C	257348054	AWNANDKDJSTITK-ZQUNONPBSA-N	490.772	9.520	30	50	JKEA	
COc1cc([C@@H](C)Nc2cc(Br)c(C#N)cc2[N+](=O)[O-])ccc1OCCC(C)C	2325828646	NLIFQYVYXBHJCJ-CQSZACIVSA-N	462.344	5.836	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1Cl	970938	MVNKIAJLZUVJRU-RBZFPXEDSA-N	458.341	5.241	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)C(O)=NC1=S	1153497	DLELETINRXKWHA-PXLXIMEGSA-N	472.566	5.471	30	50	JKEA	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C	16225939	WOOAMLQSXXZJCG-WQLSENKSSA-N	487.222	5.516	30	50	JKEA	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc(C)cc(C(F)F)n1	20353476	DAYKDMXPLCXGGI-BRJLIKDPSA-N	473.574	5.344	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccco3)CC2=O)N1	100557208	LOVAATYBLGJDJA-OSOCVKALSA-N	491.584	5.151	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	100650288	ZDGHQYVUDHZLFU-RUZDIDTESA-N	458.606	5.171	30	50	JKEA	
O=C(/C=C/c1cnc2ccccc2n1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	225518098	FNQCKQVUVZMBBK-ACCUITESSA-N	482.337	5.797	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Oc2ccccc2)c1	239174133	PITWDGFWPAQRPW-DQXHVOOISA-N	489.568	5.044	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	1174881	LKKMQSUSMLWANG-QFIPXVFZSA-N	499.489	5.856	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2Br)cc1	1202386	NCPDIMADXNWGEN-HSZRJFAPSA-N	482.374	5.169	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)c1	2542894	HBRXOFLVYIQANP-LQKURTRISA-N	473.985	6.341	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6920423	QHMGJGNTMQDRQA-UHFFFAOYSA-N	450.880	12.729	30	50	JKEA	endogenous,in-man
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1	8915006	OJGMQBTZUIUSBV-HSZRJFAPSA-N	462.933	5.301	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1	9086311	DLCPVUZKFDNGNY-XTXDOFFSSA-N	490.353	5.640	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	15836914	LQJCHOLXGXNPDS-MMTVBGGISA-N	482.555	5.835	30	50	JKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc(Br)c2)o1	19707234	MWFHXALCTOTLMT-UHFFFAOYSA-N	498.373	5.402	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	19827917	CQMPUAJUSILMGV-QHCPKHFHSA-N	466.375	5.203	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100702082	JCWBZILDBPKZGA-KRWDZBQOSA-N	487.324	6.580	30	50	JKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O	257372815	ILBQPUONEWYHNJ-VNGUIBHLSA-N	456.652	5.061	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2	893619	JPHMYXDEOGYCSG-QMHKHESXSA-N	468.500	6.211	30	50	JKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2	4082283	XMTWKOCZPKKSJD-GPNASLBKSA-N	486.571	7.062	30	50	JKEA	
COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N/N=C/c3cccc(OC)c3O)n2)cc1OC	16671471	ZPHWSEXBXCFBBT-LQKURTRISA-N	470.529	5.296	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1sc2ccccc2c1Br	25695190	KIAKHNHHPNSSIB-UHFFFAOYSA-N	484.459	6.637	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	669562	FOYAGCWCFXBYNI-AREMUKBSSA-N	471.513	6.018	30	50	JKEA	
C=C(C)Cn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2sc3c(c2c1=O)CCCC3	2898766	XDWNDEXFGRJWNU-UHFFFAOYSA-N	485.483	6.256	30	50	JKEA	
COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br	4083635	QDWGLKMMHDPQHN-XMMPIXPASA-N	485.422	6.305	30	50	JKEA	
CCCCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC)cc1	8444101	CPOREFAOAACNOT-GPNASLBKSA-N	494.635	7.176	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c1	8846472	SXZCXOOZTVLGKD-JOCHJYFZSA-N	478.342	5.549	30	50	JKEA	
C=CCSc1nc2ccccc2n1C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	9354757	FHCWUDOZPQHOMD-UHFFFAOYSA-N	455.539	5.184	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	15276849	KCYJTVJYLCGTLG-GAJHUEQPSA-N	466.559	5.278	30	50	JKEA	
O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1	15837057	OLIHAVNCGOZICM-NXVVXOECSA-N	480.549	5.392	30	50	JKEA	
CN(C)c1ccc([C@@H]2NC[C@@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1	25583802	CFOQMSXQRLVCHV-WMZHIEFXSA-N	484.547	5.484	30	50	JKEA	
COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc1OCc1ccccc1	244900054	ZVFOCQHJJLUZRF-UHFFFAOYSA-N	450.951	5.357	30	50	JKEA	
CC(=O)c1c(C)nc(SCc2nc(O)c3ccccc3n2)c(C#N)c1-c1ccc(Cl)cc1	951723457	MMQWFOJIDZYZKR-UHFFFAOYSA-N	460.946	5.726	30	50	JKEA	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C	1772820116	IEWHEHWXBLPFER-NIBDUWJVSA-N	454.607	6.213	30	50	JKEA	
CCOC(=O)c1sc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C#N)c1C	1156403	RLKLYFMIOQBJNJ-UHFFFAOYSA-N	459.321	5.380	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	1178514	NICJPZUCWMFSBG-OAQYLSRUSA-N	495.328	6.619	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC	2758254	VNRZVQQFZUDSMH-WINIVTDRSA-N	491.584	5.027	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccco1	2837633	KMEWLSYWFNJPAQ-CQSZACIVSA-N	469.636	5.373	30	50	JKEA	
C=CCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1	3263523	DIDQYJRCMKUZIG-BWAHOGKJSA-N	482.971	5.266	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1	4171950	WWNOXFQASRCCAJ-RUZDIDTESA-N	473.533	5.070	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1	8424938	SBJGCKKTRLOVKU-SIBVEZHUSA-N	479.020	5.721	30	50	JKEA	
Cc1cc(C)c2ccc(N/N=C3\C=C(c4c(O)ccc5ccccc45)c4ccccc4C3=O)nc2c1O	23549851	UGEOFKZTOCTDRS-INKHBPHZSA-N	485.543	6.512	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	95713888	FREDWHLFBOAXBQ-UHFFFAOYSA-N	484.906	8.971	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253500227	ZTCKLNAEULJWDY-XSOSNQRQSA-N	460.812	9.434	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1	257348776	ISNIOROLAGBPRX-ATNZUVSESA-N	470.694	6.228	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1	909276	ALRWVJBHLDSTHQ-KDYSTLNUSA-N	474.601	5.074	30	50	JKEA	
O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1ccccc1	2833884	PGHCBKBIYFDEBI-BKUYFWCQSA-N	455.366	6.464	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2	4082186	LOINZOKSWCQRLX-GOXGLGGOSA-N	472.588	7.245	30	50	JKEA	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	8406638	ZXALXMKIHDOGPR-FQEVSTJZSA-N	499.380	5.179	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C	8904739	ORXOIORNLABQLQ-RUZDIDTESA-N	474.532	5.342	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	10013589	JAXANOILHBUPHT-KMRXNPHXSA-N	482.555	5.835	30	50	JKEA	
Cc1ccc2occ([C@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1	16426396	DZDNNJMLGREJLW-KWMCUTETSA-N	482.605	6.759	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	95483554	NZUTZLJZQQMBTQ-CLOONOSVSA-N	465.977	5.606	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	95483555	HMMAREBPFUATQM-IADCTJSHSA-N	495.575	5.376	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O	257347799	VBDGTKHVZRWMGC-DRWFLETJSA-N	462.674	7.204	30	50	JKEA	
Clc1ccc(/C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(Cl)c1	2756833	CZWXBRRUPIJDKF-UJFSRXSUSA-N	472.169	7.980	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1	2784173	VGMAXINGOJPORV-RUZDIDTESA-N	463.599	5.743	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1	3664236	RLCINGXCKLZAKL-QFIPXVFZSA-N	450.966	5.247	30	50	JKEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2c(-c3ccccc3)noc2C)n1C	12330466	HQAMWFUIQILELM-FQEVSTJZSA-N	494.020	5.337	30	50	JKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2	16447613	WWIOONVUFDZZJB-QYBDOPJKSA-N	459.571	6.561	30	50	JKEA	
CC(C=C1SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Br)cc1	1857666608	NILTZMFPRFEQDL-DEOSSOPVSA-N	465.416	6.482	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1SCC(=O)[C@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3	1875252624	XVNXIKWPENDDSL-SFHVURJKSA-N	489.626	5.047	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F	2371711	CIGHMHDBLSOUJT-DEOSSOPVSA-N	490.909	5.057	30	50	JKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1)c1ccccc1Cl	2543935	IWWRQUSJEPTONO-ZMOGYAJESA-N	494.842	5.452	30	50	JKEA	
COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OC)C2=C1CC(C)(C)CC2=O	2998103	MZQIPBVVMANTCJ-UHFFFAOYSA-N	451.607	5.417	30	50	JKEA	
CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4047859	WZIDIYBPIAROLK-YKGWIAGDSA-N	467.613	6.521	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	15837672	XQJCMAVPDPDHLU-NFQMXDRXSA-N	470.519	5.965	30	50	JKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2	16346795	LNPVGHDNEZHUBB-BVZFJXPGSA-N	452.489	5.480	30	50	JKEA	
C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1	26829933	GBJKHDVRXAVITG-UNPOXIGHSA-N	472.710	5.840	30	50	JKEA	biogenic,in-vitro
CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C	28536590	HKLDUJXJTQJSEJ-OLXNOMCWSA-N	486.649	5.130	30	50	JKEA	in-vitro
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1	674700	GRDZHISNMNBVID-HXUWFJFHSA-N	464.425	5.600	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2)c1	996361	VXQLDPBQQWLHBV-SANMLTNESA-N	475.585	5.441	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(Cl)cc3Cl)c2)C2=C1CCCC2=O	2997890	CPGASJNGLFGDKC-UHFFFAOYSA-N	482.407	6.616	30	50	JKEA	
N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2	8427625	VEISIHCUWFVATK-UHFFFAOYSA-N	461.675	5.598	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	9046632	YUFKYTIAMTZIDN-NRFANRHFSA-N	498.413	5.405	30	50	JKEA	
CC(C)(O)C#Cc1ccc(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)cc1	12246240	ZIMHFKRCUZTXGE-UHFFFAOYSA-N	467.535	5.598	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416334	HTWKILCZZJQQNH-NSYGIPOTSA-N	476.548	6.027	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-n3cccn3)cc2)cc1	14996188	ZQWDCWNEMUNRHJ-UHFFFAOYSA-N	458.949	5.241	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(OC)cc1	18172542	PKYQVIBVXARPFK-SMSORMJASA-N	466.581	6.314	30	50	JKEA	
O=C(Nc1ccc(Cl)cc1)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12	20495183	ZSFCUEVIELLRPD-FJEPWZHXSA-N	487.987	7.547	30	50	JKEA	
O=C1C2=CC=CC3=C(Sc4ccc5c6c(cccc46)C(=O)c4ccccc4-5)C=C[C@@H](c4ccccc41)[C@@H]23	25694576	WRCHMDSATPYOKY-JCOAXYOVSA-N	492.599	8.060	30	50	JKEA	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	49605140	YGCOMBKZFUMALE-UHFFFAOYSA-N	484.240	7.406	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O	118936145	COCUESNLFPKATM-OASCJIMHSA-N	454.611	5.883	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(C)cc1	681794	XAPORIVUGJOOOQ-PIKZIKFNSA-N	467.525	5.824	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	1082703	CUYMSKZDAIEZDM-XMMPIXPASA-N	497.632	5.582	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1	2542464	CAKORAAVWHIALS-DHRITJCHSA-N	474.369	5.542	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1	2775878	QCBVFVUXVRXABN-VWLOTQADSA-N	465.546	5.034	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2	4082007	RNRGBZHBFSLLLG-GOXGLGGOSA-N	472.588	7.245	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	15836426	MWEUOCIAJKXEGE-OAQYLSRUSA-N	460.521	6.010	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCCOc3ccccc3C)c(OC)c2)SC1=S	22257791	AGWLEFXHZHEOLO-RCCKNPSSSA-N	490.046	5.892	30	50	JKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	38141429	UZUFPBIDKMEQEQ-UHFFFAOYSA-N	464.071	5.080	30	50	JKEA	biogenic,in-man
FC(F)(F)C(=C(NC(=S)n1cnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F	59824107	CWSVYBBCCUFGIZ-UHFFFAOYSA-N	457.268	5.335	30	50	JKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21	100658329	AANWYXAXVFSROY-UHFFFAOYSA-N	475.416	7.017	30	50	JKEA	
C=C(C)COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1	217740475	RCVMSSWYJVTEKB-XMMPIXPASA-N	498.579	5.197	30	50	JKEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1	217876180	PGEPEKGLZOVPIA-YCIJSJTNSA-N	452.462	5.180	30	50	JKEA	biogenic
CC[C@]1(C(=O)OC(C)(C)C)CCCN(C(=O)c2cccc(Oc3cccc(Cl)c3C#N)c2)C1	1875343477	KQRKJOXRJNYUKY-SANMLTNESA-N	468.981	5.978	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccccc3c2=O)cc1	801170	XTSKSCGALPXUKH-AREMUKBSSA-N	499.563	5.149	30	50	JKEA	biogenic
COc1c(Cl)cc(Cl)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O	997840	XSUCPMUABXFSQS-JOCHJYFZSA-N	459.373	6.165	30	50	JKEA	
Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1C#N	1073954	LFDQWPOCJMLQAD-UHFFFAOYSA-N	475.961	5.146	30	50	JKEA	
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C	2544705	CCAPSAUIBPTHST-UHFFFAOYSA-N	459.040	5.757	30	50	JKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)cc1	8454422	ORXXIQOYLFEABT-DLPLYFIVSA-N	450.604	6.494	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416329	UATFRORLLABSRT-HFJWLAOPSA-N	484.577	5.477	30	50	JKEA	
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12	221968816	DZACSLYTXLZAAF-UHFFFAOYSA-N	484.551	5.534	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781703	FTUZWDGZDCZPJY-NIYFSFCBSA-N	475.635	5.957	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	2776081	DBCZEDHFMMPJOD-MHZLTWQESA-N	453.538	5.430	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	4133500	BJRVQZZLZBNBLX-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	8739853	XQXIEEDXROCDCM-GOSISDBHSA-N	490.368	5.335	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	8780553	XEPNWFBYCUCXIV-RBISFHTESA-N	473.613	6.036	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1	9235632	KPMMGPZCUMRVSG-QFIPXVFZSA-N	483.351	5.484	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccco1	9934325	DIBOZPIMPHUNRQ-KCWXNJEJSA-N	454.570	6.761	30	50	JKEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CCCCCC)c3ccc(Br)cc32)SC1=S	16731836	UMZFKSKXMBFSNS-MSUUIHNZSA-N	465.438	5.133	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)SC1=S	33352600	IGAFYETVXDWIRK-XQNSMLJCSA-N	475.639	6.024	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccn1	2522412	ULSHUNUTXBXQDN-UHFFFAOYSA-N	468.586	5.385	30	50	JKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C#N)c3ccccc3n2)cc1C	2773497	GBVXGTWUEXYSRO-UHFFFAOYSA-N	473.601	7.680	30	50	JKEA	
COc1ccc(/C=N/N(C)c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	8396782	VAKDVTJZGJINCD-WPWMEQJKSA-N	473.374	6.052	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(O)c1	8972234	QGZZKBUJOAYAGB-NDEPHWFRSA-N	452.554	5.778	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1	9086113	QWMQMOQLOUBBSC-VWLOTQADSA-N	473.525	5.021	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416401	AHEPJMKCWGYVDU-MZNJEOGPSA-N	459.546	5.283	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3Cl)nc(=O)c1[C@@H]2c1cccs1	16293183	QLVNWOWAHKGHEB-LJQANCHMSA-N	484.046	5.978	30	50	JKEA	
Clc1ccccc1/C=N/Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1	16310160	MDWRQMWRKGROMO-CVKSISIWSA-N	463.766	6.673	30	50	JKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O	263585860	NHVWIRPMYWXPCU-UZQMFHLOSA-N	464.420	5.354	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2sccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1002418	LCIHBDHIEMSISD-FNZWTVRRSA-N	469.610	5.760	30	50	JKEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccccc3F)oc12	1052660	PKRXDLQLYPMUFI-FQEVSTJZSA-N	478.501	5.437	30	50	JKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1OC	1168455	WGHVQTBSOJWSKZ-YHAMSUFESA-N	460.961	6.337	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	2081384	HOCYISZQKOGTDX-UHFFFAOYSA-N	491.056	6.483	30	50	JKEA	
O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1/N=C/c1ccc(Br)cc1	2212570	GKKGFCWPVAMQPU-FINLKQIMSA-N	485.179	5.812	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1	8450785	RNDFNMJQZQDEQD-NLGDKJDOSA-N	478.636	7.476	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	15276850	KCYJTVJYLCGTLG-SBUREZEXSA-N	466.559	5.278	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC	19771070	LYBFPNUAZWKUFM-NSYGIPOTSA-N	481.976	5.282	30	50	JKEA	
COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	263586384	TZBYNGNKMRMZJP-UUFJRPOVSA-N	498.667	5.275	30	50	JKEA	biogenic
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2	2073840	WCCJNEHYSYEWNU-NRFANRHFSA-N	459.487	5.488	30	50	JKEA	
COc1ccc(N2C(=O)CC[C@@]2(C#N)c2cc(Br)ccc2OCc2ccccc2)cc1	12420824	YHMLEXMSOVCTMX-RUZDIDTESA-N	477.358	5.583	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1csc2ccccc12	14058288	VQKQSCUTNATDCT-UHFFFAOYSA-N	475.426	6.383	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	16361114	MTHOHDPJKAYBJV-INIZCTEOSA-N	461.509	5.267	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	18277036	HMLHXJUPWMTLFN-HHHXNRCGSA-N	480.564	5.930	30	50	JKEA	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl	671152	FMXLXZJMVLQJCX-UHFFFAOYSA-N	483.808	5.734	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1	1158520	RIMBBSDIKZFTNP-UHFFFAOYSA-N	495.978	6.158	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1201287	KUDZQGZJKLUFQX-KOSHJBKYSA-N	480.948	5.561	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	1201942	ZPVBCBQFHTUBQH-UQBPGWFLSA-N	461.558	5.017	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1	1430778	XROGAVVMKSBCRD-SFHVURJKSA-N	462.571	5.043	30	50	JKEA	
C[C@@H](c1ccccc1)N1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2404337	PYBIVMQQUMNHIC-MQNRADLISA-N	488.481	5.103	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1	9086112	QWMQMOQLOUBBSC-RUZDIDTESA-N	473.525	5.021	30	50	JKEA	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1	18250026	YPEHFRBIXCMZQI-HHHXNRCGSA-N	452.554	6.152	30	50	JKEA	
CCCc1cc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2c(nc3ccccc32)c1C#N	19807869	LTCUJQRYJXLRRM-UHFFFAOYSA-N	478.427	5.941	30	50	JKEA	
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	102299923	FTTKFDCSVAEVNL-AYSFXNBISA-N	495.575	5.611	30	50	JKEA	
O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Oc2ccc(Br)cc21	299738146	BNNLMBGOTBDQMF-ACAGNQJTSA-N	474.930	5.296	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1	2531214	SEQPGJYIPRYLCN-AFUMVMLFSA-N	455.967	5.257	30	50	JKEA	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(SC)c1	2859235	OYNQBGSSUPIBRG-UHFFFAOYSA-N	454.621	5.113	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc1OC	12437183	SZMKQBWVWIIVKX-XYOKQWHBSA-N	490.353	5.871	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1C	13204940	GJTKOBSJEJQQBT-YZSQISJMSA-N	490.588	5.183	30	50	JKEA	
COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1	13686536	NKRUAXKJMWFMTE-YRUIYKTESA-N	481.524	5.134	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762543	VRVYMIQDHOYEAQ-FIPFOOKPSA-N	480.564	5.065	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCn2c(C)ccc2C)CC1	20080782	PQDRCVJEJHBKEL-UHFFFAOYSA-N	468.649	5.251	30	50	JKEA	
C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCc1csc(-c2ccccc2Cl)n1	20345455	OERRIKPNJROWGJ-UHFFFAOYSA-N	483.062	6.729	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	648526	KXOWMEJWHVXDQN-XMMPIXPASA-N	467.949	5.069	30	50	JKEA	
COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	709550	HHNXCEHQFRCPMZ-XGCWNURASA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063229	LJPCENZEOYADGG-IADCTJSHSA-N	497.566	5.810	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12	2775371	DLIHXJVNVQFYOR-MUAVYFROSA-N	481.592	5.781	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2	2878542	VMYQTMONPPNVOO-GOSISDBHSA-N	457.353	5.091	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC	2991227	ZQKVQGDEYXHYAI-CLCOLTQESA-N	469.537	5.616	30	50	JKEA	
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1	8809555	HEWNWVUFKNLPRT-UHFFFAOYSA-N	478.580	6.049	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O	9010201	ZGTSKIXJAQDOFN-DEOSSOPVSA-N	497.975	5.164	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2cccnc2)cc1OC	18323911	BUHHCAPCQHGITF-LGGPFLRQSA-N	495.579	5.409	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	97950694	NLJZLMZYUQBDJE-HNNXBMFYSA-N	469.822	5.054	30	50	JKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)c(O)nc2c1	263584872	BSKBLMFVTCVOMR-BPNSQTJDSA-N	465.461	5.006	30	50	JKEA	biogenic
COc1ccc(/N=C(\c2ccc(C(C)C)cc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	1875320925	NQIWHORICIGWRV-QOSDPKFLSA-N	463.621	7.492	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	681844	YSUWCPMPMHZNAB-OLILMLBXSA-N	484.552	5.609	30	50	JKEA	
COc1ccc(-c2c(C#N)c(SCc3ccc4c(c3)OCO4)nc3c2C(=O)CC(C)(C)C3)cc1	1109882	RFBGFWXASNJTJD-UHFFFAOYSA-N	472.566	5.805	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416371	IAYJJFAVIVXEEW-IQGLISFBSA-N	458.558	5.888	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(CC)cc2)cc1	16729552	JHAAJAUIGKBGEX-JOCHJYFZSA-N	477.586	5.371	30	50	JKEA	
CCCCCCc1cccc(/C(C)=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	19626183	ZFJDXCDUBYKFPR-HMZBKAONSA-N	453.674	6.941	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC	19771106	LURUBBCVGYXTGV-XDHUDOTRSA-N	481.976	5.282	30	50	JKEA	
CCOc1ccc(C2/C(=N\Nc3ccccc3)c3ccccc3/C2=N/Nc2ccccc2)cc1OC	34132109	LAOOTDZEYDKDET-YIVISXGPSA-N	476.580	6.524	30	50	JKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	709521	DLADOAYNOOCYAW-WGDIFIGCSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(Cl)cc2)cc1	861412	LMYNVZKFTONLFH-FQRUVTKNSA-N	480.004	5.909	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	1097613	SDUCGNJMNAKSTA-DFXYEROKSA-N	496.563	5.461	30	50	JKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(I)cc1	2120618	OMGQIFMJANSMGD-UHFFFAOYSA-N	496.300	5.341	30	50	JKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1)c1ccccc1Cl	2543800	IPSUUXHCIATRDO-ZMOGYAJESA-N	488.794	5.642	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12	2757672	YWMRGRXXFRECTP-MNNSJKJDSA-N	481.592	6.163	30	50	JKEA	
Clc1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1	8695518	RTFCDNZHFUZJQX-WPWMEQJKSA-N	473.968	5.965	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Br)c1	9272512	ZJKIDXVMCGTWGJ-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013711	MKXDHZVCUUNPHH-ZTOMLWHTSA-N	496.582	6.225	30	50	JKEA	
C[C@H]1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C#N)C1	12417837	BVDSWUURBXTKSL-MXVVBNHJSA-N	454.187	5.726	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	19761953	YTUDVERPOMYTCB-RXFWQSSRSA-N	480.004	5.909	30	50	JKEA	
CCCCCCCCCCCC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97976999	WPPRQWRXRNCLEI-LJQANCHMSA-N	466.837	6.740	30	50	JKEA	
COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F	253531311	UYITYRCVDQMGBD-CCCXDSEYSA-N	458.589	7.292	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n([C@H]2C[C@H](c3ccccc3)C2)c2nc3ccccc3nc12	1776005304	GVVUSSWPDGAXNZ-WGSAOQKQSA-N	477.955	6.481	30	50	JKEA	
O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1)c1ccccc1F	1776110949	XZHXXCNYXUELLJ-LGJNPRDNSA-N	496.361	6.377	30	50	JKEA	
CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	883143	DYVDWEJZXRTCHQ-PBBNMVCDSA-N	454.570	6.246	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(SC)cc1	1129726	BDGXLVTXIWTKTR-HOYKHHGWSA-N	451.563	5.472	30	50	JKEA	
COc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1	1170364	SLGRZEHJZNGWNC-SPIWIXLJSA-N	473.476	5.138	30	50	JKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Cl)c2)nc1C	8779367	ZRFYZTNXNBEMHM-LJQANCHMSA-N	494.956	5.231	30	50	JKEA	
CCCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1	8995447	RLOZEWQURAXNON-AFJIDDCJSA-N	454.570	6.464	30	50	JKEA	
C[C@@H]1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C#N)C1	12417836	BVDSWUURBXTKSL-KPCMJMSPSA-N	454.187	5.726	30	50	JKEA	
COc1cc(Cc2ccc(N/C=C3\CCCCC3=O)c(OC)c2)ccc1N/C=C1\CCCCC1=O	16512012	ZURILCSXWYNXTC-DPIBHUQISA-N	474.601	6.172	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1	16732004	DQAQKOMILCBDHR-UHFFFAOYSA-N	497.542	6.552	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	19536037	LCUMIWIIAMRUDZ-QFIPXVFZSA-N	452.348	5.160	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1	627516	HWWSRAACQZSGDW-VWLOTQADSA-N	461.558	5.051	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)cc2OC)cc1	666721	RMGPISMGZDWPCV-XHCCPWGMSA-N	491.584	5.026	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	667809	UZNAHPWJLHCHIH-UHFFFAOYSA-N	489.406	5.954	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2	1157419	RJSDVOLCNDIUEV-UHFFFAOYSA-N	478.932	5.528	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1Cl	1158807	RZHIMQNRXQIMAZ-UHFFFAOYSA-N	499.390	6.709	30	50	JKEA	
N#Cc1c(-c2ccccc2[N+](=O)[O-])cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1	1444691	GGRFDZZOJFILSD-UHFFFAOYSA-N	466.522	5.926	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1	10007601	SPRYOESYPTYMHW-PMERELPUSA-N	462.549	6.496	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27546949	KNQRJXRIGOMHCS-PPHZAIPVSA-N	486.974	6.479	30	50	JKEA	
C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC4(N=N4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	95100102	ZJMZIZZWLLQHJO-ZONXIEPESA-N	482.709	6.541	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97950801	KZAPDPKOZVSUQL-OAQYLSRUSA-N	467.884	7.751	30	50	JKEA	
CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253501657	LSIDWNBKDSCZRU-UHMJBPIFSA-N	470.738	8.207	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257357451	ODSSDTBFHAYYMD-UXIUVQCJSA-N	468.766	8.596	30	50	JKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1oc3ccc(F)cc3c1C)=C2	263588357	SFPPWVLYYOLFDM-UHFFFAOYSA-N	488.309	5.092	30	50	JKEA	
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](C(C)C)[C@H](OC(C)=O)C[C@]3(C)[C@@H](OC(C)=O)C=C(C)CC[C@H]12	2332924342	USRVVFMDKBJGRE-XADFSPCZSA-N	456.667	6.807	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781610	AQXDLQFNWJGQEU-NIYFSFCBSA-N	473.569	5.992	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1130136	WPYQLUMOVUSOSN-UZTOHYMASA-N	489.543	5.402	30	50	JKEA	
Clc1cc(Cl)c(/N=C/c2ccc(/C=N/c3cc(Cl)c(Cl)cc3Cl)cc2)cc1Cl	2147460	GKTLVESPGDDPFE-YEBYOEETSA-N	491.032	9.108	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc(Cl)cc2)o1	2186867	MXVGABHLIVIDTL-MUUNZHRXSA-N	453.969	8.063	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1F	2867113	GYBPLSSVTTVWLH-UHFFFAOYSA-N	481.778	5.417	30	50	JKEA	
CCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2	8444069	WIJPZTBAKJNEFB-ACSYHNTCSA-N	454.570	6.464	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	8456275	KZOTYFCFTAZSIJ-DEOSSOPVSA-N	485.550	6.238	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)cc1	18181975	RMBIKHSYPXKBPM-ACSYHNTCSA-N	471.000	6.959	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O	118918860	OAALXLVVEQAVAA-BBNCIXFRSA-N	478.504	7.282	30	50	JKEA	biogenic
O=C(O[C@H](C(O)=Nc1ccccc1)c1ccccc1)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1	328592463	RTIIISRPBYSZGD-UIOOFZCWSA-N	464.521	6.305	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	822535839	XFJLKJQWWVLROM-IMPJMHNJSA-N	488.625	5.329	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)cc1	1261082	YHUPLGOEEUCBGL-PIIWDFAUSA-N	456.973	6.569	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1428004	QUZDJHDTKHYGFL-PUAOIOHZSA-N	459.546	5.283	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccc(C)o2)cc1	8926926	OLCKBVIUMJUNFE-WINIVTDRSA-N	489.593	5.763	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	36008085	GDILGTLATOCCCK-STTRJGPESA-N	495.978	5.563	30	50	JKEA	
O=C(c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F	100814781	SNJOSDUUTGFXJX-UHFFFAOYSA-N	466.230	5.540	30	50	JKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118915802	SWKQXKCKMLECFJ-GKAGQKETSA-N	456.755	8.391	30	50	JKEA	
N#C[C@]1(c2ccccc2)C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	252511706	JXORMNHJPDBTGG-MGDCOANZSA-N	463.489	5.435	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525138	RYQULPXHTIMWNN-KEZVAYIUSA-N	456.755	9.028	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1cccc3ccccc13)C1=C(CCCC1=O)O2	1158666	SUYMFEJCKLLTEB-UHFFFAOYSA-N	484.979	7.200	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	1180232	CICSFAUXEYSWAZ-JOCHJYFZSA-N	478.017	6.192	30	50	JKEA	
CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2[C@H]1c1cccnc1	1199396	JMBGHSVNAKSPFB-KRWDZBQOSA-N	468.376	5.139	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3cccc(Cl)c3)C3=C2CCCC3=O)sc2c1CCCCCC2	1429679	CLKJIBKPBBCXHA-LJQANCHMSA-N	465.018	6.460	30	50	JKEA	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1	2860903	GHRKTVVOUIYBGS-HNNXBMFYSA-N	497.418	5.609	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	8972017	CKWZSLLEWVTVIS-HHHXNRCGSA-N	466.537	5.872	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9073497	VBRBWXFQXMVMFX-OAQYLSRUSA-N	498.413	5.405	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	9273775	MWXGNCPSPFQKTG-JOCHJYFZSA-N	487.512	5.561	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)s2)C2=C(C[C@H](c3cccs3)CC2=O)N1	9435058	QGZCXRGPBHLBND-FYSMJZIKSA-N	453.629	5.965	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)oc1ccccc12	12379132	QBVFWFQKCXXWBD-UHFFFAOYSA-N	454.555	5.685	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC	18066028	UGIYBBGEFQMHQR-JOCHJYFZSA-N	472.522	5.096	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(C(F)(F)F)c2)cc1	20323412	PQPIVMRCTZMYGF-JOCHJYFZSA-N	456.464	5.321	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S	22309646	RKWXFTLJLYRWNI-WQRHYEAKSA-N	476.963	5.223	30	50	JKEA	
C#CC(c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	71782896	UQIPEPLQKYYQPC-UHFFFAOYSA-N	496.653	9.655	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]12	253501210	ODSSDTBFHAYYMD-NHESEAEJSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1	857640	VNWBBZLKGQYBDB-LJAQVGFWSA-N	466.581	6.429	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1	1158498	XMPTVPJKSQSDAR-UHFFFAOYSA-N	488.540	5.274	30	50	JKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1	1178928	RUWOUDIQLMMZAB-RCRUUEGKSA-N	468.572	6.772	30	50	JKEA	
Cc1nn(C)c(C)c1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CC[C@@H](C(C)(C)C)C2	2771989	HDPOBDCJMXPXEC-UBXTYJAUSA-N	454.684	6.063	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(-c2ccccc2)cc1	2844991	NFCUSWWLFUQVKX-AMGIVPHBSA-N	453.538	5.871	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F	2845193	UJLJISBNTYLFOK-WAIKUNEKSA-N	473.466	5.769	30	50	JKEA	
N#C[C@@H](c1cccc(Cl)c1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	4546951	UGOKGNOHVCNHEW-VXKWHMMOSA-N	473.197	7.420	30	50	JKEA	
Cc1cc(C)c(C#N)c(SCC2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)n1	5941671	XVHNHSDWXODEOS-UHFFFAOYSA-N	461.590	6.715	30	50	JKEA	
CCN(CC)c1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CCC3)cc1	8445084	DJOOGCSJMPZRTB-GDLZYMKVSA-N	465.597	6.350	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccccc2Cl)c(C)cc1C	13915981	PSHRKTWIIKAETR-VWLOTQADSA-N	465.977	5.677	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	19831392	DMLKDQFVGGTHFZ-AFMDSPMNSA-N	471.578	6.075	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(Br)cc4)c3c2C1	25580562	SQQXSOSDSATMEA-JZNDDVEWSA-N	471.468	6.831	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(C)cc3)c3ccccc32)SC1=S	100871272	YSPPJCMZZZCUCE-VHXPQNKSSA-N	478.683	6.474	30	50	JKEA	
CC/N=C1/C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21	109564302	ALMMLSQBERCMRB-YJKCNMNRSA-N	477.696	7.717	30	50	JKEA	in-vitro
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1	138027283	RJUQCBIBXYNAMX-SKNUGPPASA-N	461.558	5.104	30	50	JKEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12	242437519	CEEKKKKVGBEIOA-INNXYHSISA-N	486.729	5.605	30	50	JKEA	
CCCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	1772492984	KIXWKGKZSPFKJN-GVRYGUPLSA-N	467.718	5.210	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	801156	FUCISFGNDJIQEK-XMMPIXPASA-N	461.558	5.191	30	50	JKEA	biogenic
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	861504	WKJGERUUAGCWQB-CCLHPLFOSA-N	475.585	5.265	30	50	JKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@@H]1CO1	95681700	AVKVPTNDWAGIMH-SCSAIBSYSA-N	488.162	5.114	30	50	JKEA	in-vitro
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]2C1	140393314	RMIVRCBSQPCSCQ-KBLABOADSA-N	484.721	6.501	30	50	JKEA	endogenous,in-man
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2[C@@H]1CC=CCC1	226619965	FYQIGRMDPRLFOI-PIIWDFAUSA-N	461.650	5.736	30	50	JKEA	
Cc1cc(O)c(C(C)C)cc1[C@H](c1ccccc1S(=O)(=O)O)[C@@H]1C=CC(=O)C(C(C)C)=C1	238791373	YJQDDOYQGFHBPT-DWXRJYCRSA-N	454.588	5.540	30	50	JKEA	
O=C(OCC#Cc1ccccc1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Br)N1	1776002928	MTMGESYLXZNOBZ-RPBOFIJWSA-N	485.381	5.129	30	50	JKEA	
O=C(NCCc1c[nH]c2cc(F)ccc12)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	1875321262	ANIITFZNNZYVSQ-UHFFFAOYSA-N	478.364	5.162	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCC	2923075	BDTSOMZMDIZDGL-JIPXPUAJSA-N	475.585	5.027	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1	15836369	YXYDFHGDFPFJNP-OAQYLSRUSA-N	455.480	5.343	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731229	GZHYCIDHGWAPRN-RUZDIDTESA-N	490.531	5.187	30	50	JKEA	
O=C(/C=C/c1ccc(COc2ccc(Br)cc2Cl)o1)c1ccc(Cl)cc1Cl	20602396	KWAOORWIRCVDNN-FNORWQNLSA-N	486.576	7.477	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC	1184409	JXQRGCYAEWNCLJ-DWXRJYCRSA-N	493.625	5.613	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1	1461724	JAUWEYPEOKFQOV-UHFFFAOYSA-N	461.533	5.504	30	50	JKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4209406	GWAAXRACRJIFMA-AFUMVMLFSA-N	484.986	5.395	30	50	JKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2)cc1	8445136	HOLOEFBGAKBNJW-DLLPINGYSA-N	480.608	6.786	30	50	JKEA	
COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCC(=O)O	8855030	XPOXJZORNISIBY-SANMLTNESA-N	457.526	5.621	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc(=O)c1[C@H]2c1cccs1	16286261	BQSMMSLWMVMLBF-IBGZPJMESA-N	494.598	5.233	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100557377	POKVBZOMKTUNLC-ZBLYBZFDSA-N	475.585	5.265	30	50	JKEA	
CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)NNc2ccccc2)cc1[N+](=O)[O-]	100969674	HTJORNAONNXLNX-UHFFFAOYSA-N	490.626	5.760	30	50	JKEA	
CC1(C)OB(c2cccc3c2sc2c(-c4cccc(-c5ccccc5)c4)cccc23)OC1(C)C	1987964662	YIQGVICVAGYGBO-UHFFFAOYSA-N	462.423	7.688	30	50	JKEA	
Cc1c(Cl)cccc1Oc1ccc(CNc2oc(COc3ccc(F)cc3)nc2C#N)cc1	2050025140	VPYRQHYHAJOTHJ-UHFFFAOYSA-N	463.896	6.631	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)cc2OC)cc1	666732	RMGPISMGZDWPCV-PPHZAIPVSA-N	491.584	5.026	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1202026	GBLPOJPWUCMLRD-RBISFHTESA-N	467.540	5.931	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1	1204032	IOWSXICVWIFAJC-WXTAPIANSA-N	496.003	5.670	30	50	JKEA	
CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(I)c2)n2c(nc3ccccc32)N1	12416668	VQZKYMPQDYQLPA-JOCHJYFZSA-N	491.332	5.813	30	50	JKEA	
C=CCn1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCc1cccc(C)c1	14987460	DRESPCIKRCTGSW-UHFFFAOYSA-N	481.625	5.640	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)c(Br)c1	16392893	YFFKUXLBDZLCHM-WZONZLPQSA-N	466.375	5.292	30	50	JKEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC	17014623	JTAMLKGMLSCBSE-CVKSISIWSA-N	476.558	5.095	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857929	JWRIWPGGMUITBP-SXSPYAJSSA-N	493.625	5.242	30	50	JKEA	
CCOC(=O)c1c(-c2ccc(C)cc2C)csc1N=Cc1c(O)ccc2oc3c(c12)CCCC3	252643292	ZTWMMNISFPNCHJ-UHFFFAOYSA-N	473.594	7.290	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	1848443806	VATQYYFSJMNJAL-TZXULJSLSA-N	482.749	7.775	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccs1)N(C(=O)Cc1ccccc1)c1ccccc1N2	718121	KPACZAZGZJXFKY-IPBJYNAHSA-N	490.628	6.891	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	1204781	JINPOIRZGZRVAF-SANMLTNESA-N	471.513	6.018	30	50	JKEA	
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OC	2083894	BJTQENQMFAJPTD-BNUIPMERSA-N	495.398	6.275	30	50	JKEA	
Cc1c(/N=C/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)n(-c2ccccc2)n1C	2507724	WFBDMBGPOCZXJN-NDZAJKAJSA-N	467.569	5.752	30	50	JKEA	
N#Cc1c(/N=C2\N=C(Nc3sc4c(c3C#N)CCCC4)c3ccccc32)sc2c1CCCC2	17729590	BJJHYSQCFJTERX-UHFFFAOYSA-N	467.623	6.261	30	50	JKEA	
COc1cc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)ccc1O	25781776	QQILMCPFTYOAPO-QFIPXVFZSA-N	472.463	5.026	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1OC)C(Cl)(Cl)Cl	97950751	CXGPOSMSJGHPQO-QFIPXVFZSA-N	479.920	7.621	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	100552819	MHNRPFLKBAEXEC-BXKMTCNYSA-N	481.976	5.369	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(-c2csc(Br)n2)cc1	100852831	QQYIXEWZCKVNTP-UHFFFAOYSA-N	480.556	9.433	30	50	JKEA	
CCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCC)cc3)cc2)cc1	254759750	RYUJOFVIJPUISY-UHFFFAOYSA-N	456.630	8.326	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]12C	257348260	CZSQDAUGKJEDCI-FWSZOHRESA-N	474.773	9.370	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(Oc2ccccc2)c1	2844607	SVTDODDXBIIGLB-DCFHFQCYSA-N	469.537	5.997	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCCC	4065067	NSAXGXMHIDMEEE-JIPXPUAJSA-N	459.586	5.790	30	50	JKEA	
C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1	12379149	FRTVSEYPKJXPLL-UHFFFAOYSA-N	474.449	5.635	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	15836723	RCVRXFPDIHQHQI-DWXRJYCRSA-N	458.558	5.888	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	19880986	KUQWWJYTNKBYGY-BXKMTCNYSA-N	481.976	5.367	30	50	JKEA	
CCCCCCCCCCOB(OCCCCCCCCCC)OCCCCCCCCCC	169808272	WAXLMVCEFHKADZ-UHFFFAOYSA-N	482.643	10.443	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@]12C	257350311	WFMIEDXFOXOURC-IKAQROMKSA-N	478.761	9.353	30	50	JKEA	
C=C(C)COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1	888090020	WQYVKLNHORGNGU-HHHXNRCGSA-N	483.612	6.492	30	50	JKEA	
COc1cccc(N2CCN(C(=O)N3c4ccccc4Oc4cc(C#N)c(Cl)cc43)CC2)c1	1875370127	CGIDXWHKKCOLTH-UHFFFAOYSA-N	460.921	5.406	30	50	JKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(Br)c(C)c3)n2)cc1OC	2325866433	KVWNVNAOICMMQU-HNNXBMFYSA-N	457.349	5.388	30	50	JKEA	
O=C(C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)c(O)c(Br)c1)c1ccccc1	679487	CUTJNBFWYVZQEE-HXUWFJFHSA-N	499.817	5.621	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O	717972	ZJDILBBHTUOOOP-XMMPIXPASA-N	464.359	6.380	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(Cl)cc1Cl	2791570	LXACWVYZDQHYMP-LIMNOBDPSA-N	459.305	5.281	30	50	JKEA	
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21	3860919	PRZSXZWFJHEZBJ-UHFFFAOYSA-N	466.599	5.972	30	50	JKEA	biogenic
CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1	3963015	GYCPCOJTCINIFZ-OXJNMPFZSA-N	477.521	5.474	30	50	JKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	8995938	SUPPHKQZJDFGGJ-LJAQVGFWSA-N	480.564	5.801	30	50	JKEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)c(Cl)c2)c1	8996264	MAUUSMMBZQWLDF-FQEVSTJZSA-N	455.297	5.180	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013775	GQXORBXKEGXFOO-CLOONOSVSA-N	458.558	5.888	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1OC	14077400	SEYACWLRMDAUJR-HSZRJFAPSA-N	487.980	5.142	30	50	JKEA	
C=C(COCc1ccc(OC)cc1)CC(O)(/C=C/C)CC(=C)COCc1ccc(OC)cc1	43763330	BKOUBHDRJGQVQP-GIDUJCDVSA-N	452.591	5.637	30	50	JKEA	
C=CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(=C)C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C	49723356	NZGXRABOGZXKLL-YBOWHILLSA-N	496.776	8.036	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N(CC)CC)c(N)c1	101017624	XWBWWSFJJIJJNI-UHFFFAOYSA-N	495.818	7.655	30	50	JKEA	
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	169808204	HFFZSMFXOBHQLV-UHFFFAOYSA-M	489.373	8.796	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C	257348563	GZAQNXZLFPMULH-FPNSHKDBSA-N	482.771	6.567	30	50	JKEA	
CC(/C=C1/SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Br)cc1	334157273	NILTZMFPRFEQDL-VIBVHATJSA-N	465.416	6.482	30	50	JKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(N4CCC(C)CC4)cc3)n2)cc1OC	2325866255	FQMYFQKZDKVKKF-OAQYLSRUSA-N	461.587	5.554	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	2844982	SVTDODDXBIIGLB-NFQMXDRXSA-N	469.537	5.997	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C#N)C1	2845090	HXFDFIWYEMYCQR-LLVKDONJSA-N	451.817	6.439	30	50	JKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(F)cccc1Cl	2865371	WQRITZGANVCGCL-SFHVURJKSA-N	461.751	6.931	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	8740829	YUDKKBPKUNRZSP-VWLOTQADSA-N	470.569	5.556	30	50	JKEA	
CCCc1cc(N2CCN(CCOc3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	20129750	MSIBBNQTKJIFEQ-UHFFFAOYSA-N	474.008	5.166	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C	24116167	NXBFOGPFBDPOCE-XMMPIXPASA-N	483.008	5.133	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl	100694415	ZCSHABARAZGTJM-KRWDZBQOSA-N	482.861	5.234	30	50	JKEA	
CCCCCCCCCCCCCCN1CCN(CCCCCCCCCCCCCC)CC1	101012129	HXSBXHYOBDPSOQ-UHFFFAOYSA-N	478.894	10.006	30	50	JKEA	
N#C[C@@H](NC(=O)CCc1nc(-c2cccc(Br)c2)no1)c1ccc(Cl)c(Cl)c1	1875389383	MPNJMYMYPOLXGG-MRXNPFEDSA-N	480.149	5.120	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccs1	718138	IKQRYZMCLVNHLZ-ACSYHNTCSA-N	484.665	7.356	30	50	JKEA	
CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c(C)n1	2788560	YBKSUKDYZZPYBT-PYNCTGKJSA-N	454.684	6.237	30	50	JKEA	
CC(C)c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(C(C)C)cc4)cc3)cc2)cc1	2839329	MPNWOIROIRAJHS-RSVUCGLWSA-N	458.649	9.025	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013575	NWBJTZQCIDKQJU-HRFSGMKKSA-N	486.974	6.479	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc(C)o2)cc1	16293833	RHOBQGXVXBOWDX-UZTOHYMASA-N	473.525	5.295	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2C[C@@H]2CCCO2)sc2c1CCCCCC2	20479736	QMDUSFKNUUDFGL-INIZCTEOSA-N	497.646	5.040	30	50	JKEA	
COc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)[C@@H](C#N)c2ccc(Br)cc2)cc1	624479	XAVSKTZZLNLNQK-RPWUZVMVSA-N	464.359	6.130	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1456171	QQBXBWOSIILNOU-NEKDWFFYSA-N	465.549	5.497	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	5433466	HXQPAQMRIYTUMM-OAQYLSRUSA-N	474.548	6.318	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C	9370579	LQAHLLGZJKCZAA-DEOSSOPVSA-N	476.960	5.609	30	50	JKEA	
Sc1nnc(-c2cccs2)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1	20617953	BQLYDRQJCKFBCK-ZVBGSRNCSA-N	451.360	5.656	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCCC1)CN1CCCCC1=O	101017803	SEADNKSMNUZCPJ-MHZLTWQESA-N	478.762	6.878	30	50	JKEA	
C1=CC2=N[C@]3(c4ccccc4)C[C@H](c4ccccc4)C=C(c4ccccc4)N3C2=CC1=Nc1ccccc1	252679917	SXLNDPHCVCMBHL-GUZYMRFCSA-N	489.622	8.051	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2cccs2)cc1	893631	YLJBCKABLOJBIV-VOIUYBSRSA-N	498.526	6.220	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	1075169	BLODEQYSEOQVGQ-PIIWDFAUSA-N	488.603	5.739	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccs1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1168252	AANQTWKXJIIULJ-ZTOMLWHTSA-N	476.601	6.959	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	1182289	XQBFHRZKMRMRTK-PIIWDFAUSA-N	467.525	5.905	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1202020	GBLPOJPWUCMLRD-SKCUWOTOSA-N	467.540	5.931	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)nc21	1430035	GAMIYUNVCJGNOJ-UHFFFAOYSA-N	475.908	5.064	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1	9601166	VCNMKYKOIUSGGM-RUZDIDTESA-N	461.517	5.516	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013735	VTRLPYNCVDWFBG-MNNSJKJDSA-N	495.598	5.892	30	50	JKEA	
CCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1	20470062	MHYXNBSIQMFQCB-JYFOCSDGSA-N	461.197	5.583	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	97950710	LKQKBQRKPVCWEA-KRWDZBQOSA-N	452.879	5.763	30	50	JKEA	
CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N/Nc1ccccc1	101126311	MVQCCJAUGRCVKA-MEIHLTSWSA-N	468.641	8.219	30	50	JKEA	
Cc1ccc(Oc2ccc(CNc3oc(COc4ccc(Cl)cc4)nc3C#N)cc2)cc1C	1857800888	ZSIOMRIYZAAEDE-UHFFFAOYSA-N	459.933	6.800	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1428006	QUZDJHDTKHYGFL-IVCQMTBJSA-N	459.546	5.283	30	50	JKEA	
C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1	2094747	JDEKCFQNOWQEOD-RUZDIDTESA-N	468.582	6.207	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cc(Br)ccc1F	2844595	RHLIUDHUUOIWOW-FPTDNZKUSA-N	488.328	5.262	30	50	JKEA	
CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1	2871512	RSDQJNNNMCHOBE-AREMUKBSSA-N	484.518	5.065	30	50	JKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4210571	CFZQHGKJKSYVRJ-AFUMVMLFSA-N	484.986	5.395	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8415310	UMUJQLOLXINPQS-PPHZAIPVSA-N	453.517	5.221	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C	8424659	VENOMEZYXRMUOI-UHFFFAOYSA-N	478.703	5.586	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	10013672	HCYVKFLLOVUSTN-JOCHJYFZSA-N	483.381	5.831	30	50	JKEA	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)c1	12343921	GLUALTIMEGYOEH-DEOSSOPVSA-N	457.913	5.757	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	16286044	FXGCSVZQXSNQSN-UHFFFAOYSA-N	450.442	5.430	30	50	JKEA	
COc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1OC	16677522	AHBZHYABDXXNHR-AFUMVMLFSA-N	463.335	5.523	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1	16732230	JGQMLIDFMIKXAA-SANMLTNESA-N	468.553	5.548	30	50	JKEA	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Cc1ccccc1	16946853	BRJGGHRPFHRKEP-GDLZYMKVSA-N	466.581	6.081	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1Br	16956945	LNNSXOLWTFNGOS-DNTJNYDQSA-N	458.168	5.194	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN	40165359	PYVRVRFVLRNJLY-MZMPXXGTSA-N	479.595	5.020	30	50	JKEA	endogenous,in-man
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	64624397	GFQXWORJCNTDPU-UHFFFAOYSA-N	470.962	6.461	30	50	JKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc1OC	709940	DVSIYWDOMYVZHA-JWIGPWBQSA-N	462.496	5.962	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC	861245	WRYDWHIBPUMGRL-CRYYWNKWSA-N	490.987	6.345	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(Cl)cc2)cc1	861409	HPIDZCPPFIIHCL-HRFSGMKKSA-N	492.015	6.196	30	50	JKEA	
CC(C)Cc1c(C#N)c(SCC(=O)Nc2ccc(Br)cc2)nc2c1CCCC2	1226771	HYZXOCCUJZLBAO-UHFFFAOYSA-N	458.425	5.524	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	2758253	VNRZVQQFZUDSMH-UZTOHYMASA-N	491.584	5.027	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1	2758258	KMSGKIUUAHWHCS-CCLHPLFOSA-N	491.584	5.114	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C	8441779	YYZDNRMXHZUYBM-VWLOTQADSA-N	482.045	6.390	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	12411777	SUMNOOKCCXRZAI-OAQYLSRUSA-N	488.653	6.451	30	50	JKEA	
Fc1c(F)c(Oc2ccc(OC[C@H]3CO3)cc2)c(F)c(F)c1Oc1ccc(OC[C@H]2CO2)cc1	22205299	MAFYABIIAHABJA-ROUUACIJSA-N	478.394	5.383	30	50	JKEA	
CN(C)c1ccc([C@H]2NC[C@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1	25583822	CFOQMSXQRLVCHV-XXBNENTESA-N	484.547	5.484	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl	100722475	LHHHBVVGSIKNNY-OAQYLSRUSA-N	450.878	7.579	30	50	JKEA	
CCOC(=O)N1C/C(=C/C=C/c2ccccc2OC)C(=O)/C(=C/C=C/c2ccccc2OC)C1	215867369	AZUKFJBRKLFERO-UGEBUWERSA-N	459.542	5.324	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]12C	257348053	AWNANDKDJSTITK-HOFAJXAGSA-N	490.772	9.520	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2055180	QTYQRJXOVUDKDV-MUUNZHRXSA-N	489.612	5.976	30	50	JKEA	
Cc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)cc1	2789261	FCZHQMVTQFWIEP-UHFFFAOYSA-N	487.628	7.988	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2792805	FFOWBENPJQXHQE-KOSHJBKYSA-N	486.033	5.731	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	2955853	HNLKGLKLGDGOCE-QHCPKHFHSA-N	482.374	5.039	30	50	JKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccs1	8856128	JLYAGVJOKHVVCE-MQNRADLISA-N	462.527	5.107	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	9271305	ORTAMXCFVBXLMG-SANMLTNESA-N	496.950	6.306	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19761600	DYYZYOYJLJNELC-GIGWZHCTSA-N	479.576	5.540	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c1C#N	20191320	QTIAJLABZCEOTH-UHFFFAOYSA-N	455.539	5.729	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12	35973823	OSYCOFVSIRMMKT-YNCULORESA-N	495.619	6.552	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(-c2ccccc2)cc1	239174128	PIMMQBJFTSQWFM-BOVDGQEDSA-N	499.607	5.452	30	50	JKEA	
CC[C@H]1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1	251643641	MWEKATHLTNDNCZ-OCQZWJNBSA-N	460.209	7.068	30	50	JKEA	
N#C[C@@H](C(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1nc(O)c2c3c(sc2n1)CCCC3	1875252620	WGHNVPZMODTTBS-IBGZPJMESA-N	483.597	5.220	30	50	JKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1	1178925	RUWOUDIQLMMZAB-SMSORMJASA-N	468.572	6.772	30	50	JKEA	
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1	4366240	DBBPLAJYLIMROH-UHFFFAOYSA-O	470.640	7.290	30	50	JKEA	in-vitro
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	8413608	KNWTVQAZCYDKGG-MHZLTWQESA-N	479.580	6.117	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1	8846502	JGDQKEOCPPUWRT-SANMLTNESA-N	473.544	6.568	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCCC[C@@H]3C)n2)cc1	12385123	UBYCZKSSJZSTBP-HNNXBMFYSA-N	463.525	5.531	30	50	JKEA	
C=CCn1c(SCc2ccc(OC)c(Br)c2)nnc1-c1ccccc1OCC	12412527	INXJCCYPXKEKAF-UHFFFAOYSA-N	460.397	5.593	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1	17124396	DAZGISSTKRXSQZ-WGDIFIGCSA-N	457.486	5.498	30	50	JKEA	
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Nc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	22781670	KNXUXUDJXFTOFT-RPPGKUMJSA-N	497.294	7.163	30	50	JKEA	
C=CC[C@H](C(=O)N(CC=C)Cc1ccc(OC)cc1)c1ccccc1I	43214615	CZKXLQHXKGCDSO-FQEVSTJZSA-N	461.343	5.174	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl	97950810	SSVRLXJZZWQDAU-QFIPXVFZSA-N	463.921	8.002	30	50	JKEA	
CCCCCCCCCCCCCCCCN(c1ccccc1)S(=O)(=O)c1cccc(N)c1	101016649	MUUNZQLDIFWNSC-UHFFFAOYSA-N	472.739	7.945	30	50	JKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)C2=O	118916243	USYILRBKYRYHRW-MOLOORIASA-N	455.436	6.335	30	50	JKEA	biogenic
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)cc1	217667367	OKFSSVMPIJWDAU-YSNFCQRUSA-N	452.384	5.170	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC(=O)[C@@]2(O)C1	257349823	ROOSTVAEMGGCOK-FKOSHSOFSA-N	470.694	6.275	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C	257350737	ZTNVWNSFOFWHAJ-PUJPSMIYSA-N	486.674	5.496	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12	261492921	NYJYXELDYSTZFI-XSDHLHMPSA-N	456.711	7.090	30	50	JKEA	biogenic
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1	1157972	WTUAZKMMAWHGOY-UHFFFAOYSA-N	475.560	5.847	30	50	JKEA	
N#CCCn1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(-c2ccc3c(c2)OCCO3)n1	3356864	HWVRQXAJACXRTI-UHFFFAOYSA-N	451.482	5.121	30	50	JKEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC	8398609	FYBJGRJFIZROBP-UHFFFAOYSA-N	464.720	6.407	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)c2C#N)C1	8590797	FCCXHPNFLCAIJK-AWEZNQCLSA-N	488.539	5.082	30	50	JKEA	
COc1cc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)ccc1OCc1ccccc1	9108891	HXZFVUYQCKKUMR-AFUMVMLFSA-N	450.951	5.357	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1C	9270393	VPOJLUUVMXRBCI-RUZDIDTESA-N	499.051	5.747	30	50	JKEA	
CCCc1cc(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n2c(nc3ccccc32)c1C#N	20057850	AHTPHJQSZSSIIP-UHFFFAOYSA-N	483.619	6.204	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100077385	XFHYVCDDYXHKIV-RBISFHTESA-N	499.994	6.151	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(F)c(F)c3)CC(=O)O4)C2=O)c1OC	218029524	LJPKLUGFLZHLNE-SJJOQSKNSA-N	464.420	5.039	30	50	JKEA	biogenic
C=C(C)COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1OC	409414136	OTXWOWROHCAINN-SANMLTNESA-N	485.584	6.035	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1	2757655	AIGDBNVIISQUOL-FQEVSTJZSA-N	482.440	5.083	30	50	JKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(Br)c2)C3)cc1	9348939	INRNOCKTSUVHJQ-SIBVEZHUSA-N	459.387	6.737	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1C	9380168	YLMZZMNTQGAHOH-HSZRJFAPSA-N	462.571	5.409	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccc(OC)cc2)SC1=S	15800513	APGCLQMLQYDJSR-ZHZULCJRSA-N	461.992	5.194	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97950807	ZMPKWTKADMRLIO-RUZDIDTESA-N	499.954	8.765	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1	100550566	NGCTUNAKVUSSOH-FQRUVTKNSA-N	463.549	5.395	30	50	JKEA	
O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253623818	NOYCRUWAIXNMLR-HBYKXQRASA-N	489.405	5.415	30	50	JKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1	1775975087	DLDHWOMPQWOWDO-APYIBEOOSA-N	450.945	6.148	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928424	BQXNLFIPJGFQFJ-QHCPKHFHSA-N	495.714	6.369	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8456265	LGVODIGXNFEPOA-SSEXGKCCSA-N	493.651	6.990	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9934329	IGBLNRMSAJNGJN-PZGXJGMVSA-N	460.533	6.494	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccc(F)cc2)cc1	18068024	BELILUAABDFFLU-PIKZIKFNSA-N	497.570	5.538	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	18284262	MWVKYYDEVPGDTF-VKGTZQKMSA-N	456.542	5.692	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	801157	FUCISFGNDJIQEK-DEOSSOPVSA-N	461.558	5.191	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	1175365	HCYVKFLLOVUSTN-QFIPXVFZSA-N	483.381	5.831	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	1203276	MVMLAIXRVATISP-NFQMXDRXSA-N	487.596	5.551	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1	1429686	XVKGPZJCLDFRPC-NRFANRHFSA-N	474.626	6.205	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1	2771854	PPIPEWXIPVGELT-UQBPGWFLSA-N	483.967	5.420	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])SC1=S	3003934	FIBOBWMPMCEZTQ-YVLHZVERSA-N	466.462	5.793	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(OC)c1	3004821	URSWXYPIONRFIY-UHFFFAOYSA-N	453.567	5.686	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1	8385240	LFTLBHJODOJHIJ-MHZLTWQESA-N	459.634	6.332	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)c1	8846618	XXEUMSXFRHSRPI-GDLZYMKVSA-N	497.635	7.552	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013559	ZSWCLAPVUUQALR-SANMLTNESA-N	475.608	5.915	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	10013642	XLVGVSVMSMGJRS-PIIWDFAUSA-N	498.554	5.540	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccc2c(c1)OCO2	12402379	MQDGIQLTJLKUPO-SFHVURJKSA-N	488.609	5.781	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1	20058032	WREMQRJLUMVNCI-BIUIGEDTSA-N	465.977	5.749	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCOc2ccccc2)c2nc3ccccc3nc12	1875287518	MSSXSTSAPFPLBH-UHFFFAOYSA-N	467.916	5.441	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Cl	1075223	ZKQVCXVBDTYCEA-CCLHPLFOSA-N	492.015	6.196	30	50	JKEA	
C=CCOc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1	2824212	DWGVCZBCWJREEB-SFHVURJKSA-N	457.353	5.091	30	50	JKEA	
Cc1cc(C)c(/C=N/c2ccc(-c3ccc(/N=C/c4c(C)cc(C)cc4C)c(C)c3)cc2C)c(C)c1	2832149	HUYKJWPXORPNOW-CQFWSYKGSA-N	472.676	9.322	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccc(Br)c2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12	16034241	MIVSBIPIKKWISN-FKBYEOEOSA-N	460.375	5.466	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1	239173717	ONBWPQDMYOIMDX-UHFFFAOYSA-N	493.950	6.127	30	50	JKEA	
C[C@](NC(=O)N1CCCCC[C@H]1c1ccc(C(F)(F)F)cc1)(c1ccc(F)cc1)C(F)(F)F	1875306225	YALUUERZWRSTMG-FPOVZHCZSA-N	476.436	6.949	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	2731846	FPLJXPQMQPIJDQ-QHCPKHFHSA-N	452.551	5.465	30	50	JKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2)cc1	8445139	HOLOEFBGAKBNJW-WBBHLRKXSA-N	480.608	6.786	30	50	JKEA	
COc1ccc(C(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccccc3)c2C#N)cc1	8780940	IKKNTQCMSBBUJG-UHFFFAOYSA-N	492.644	7.568	30	50	JKEA	
C=CCOc1ccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc1	100617272	GEJBLRAQQSRDNU-UHFFFAOYSA-N	492.579	5.831	30	50	JKEA	
CCCCCCCCCCCCCCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169818304	SGPVJLOSGHYSML-UHFFFAOYSA-N	498.871	9.028	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@]12C	253498665	JONQQBBGRRVNNS-OGKOPXPSSA-N	466.622	5.436	30	50	JKEA	biogenic
N#C[C@@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccc(C(F)(F)F)cc1	1875387037	KUZIWPJIVSWRNQ-GOSISDBHSA-N	465.884	5.318	30	50	JKEA	
CCOC(=O)[C@H]1CCCN(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)C1	2050025061	QTHDLAWMTDIQIX-MXGAWYIUSA-N	495.648	6.831	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1	627311	ANIDANUJLDRAQI-AREMUKBSSA-N	459.586	5.741	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	861230	SUQWTUNJJNSLTP-CUBQBAPOSA-N	464.565	5.229	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2	1429730	GBQHBLAMBHFCGH-IBGZPJMESA-N	460.599	5.815	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2774588	HRNIPXWAAHLMOL-UUOWRZLLSA-N	470.396	6.308	30	50	JKEA	
CCCCCOc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N	5403133	VKCFNNDQRCLBME-UHFFFAOYSA-N	478.350	5.338	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1	8896042	BUHSXWIPJPMECB-OAQYLSRUSA-N	497.345	5.317	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1	18172510	JFXZBHQMTDIWTH-RCRUUEGKSA-N	466.581	6.314	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	35973749	BCRITIBDEDSVNX-ZCWUUALQSA-N	467.968	6.182	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3cccc(C#N)c3)n2)cc1	170623844	IESSVPMSPYXRHS-UHFFFAOYSA-N	451.473	6.368	30	50	JKEA	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	230057507	VGITXYOIOWWGEO-LWJLHEGESA-N	478.697	6.941	30	50	JKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccccc1	1250551	SVLJDVLFGSUWDI-MNNSJKJDSA-N	451.570	5.673	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)sc2c1CCCCC2	1431939	SJNFQHCKHDVVPF-GOSISDBHSA-N	461.543	5.324	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)N(C)C1=O	2843983	NOYKDVKCIOICOH-UNOMPAQXSA-N	480.438	6.011	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	2968587	IXHSDAYSUWSVMY-ZHZULCJRSA-N	456.995	5.730	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	9331815	DFIWWTJUHYTFJB-IADCTJSHSA-N	480.564	5.702	30	50	JKEA	
Clc1ccc(-c2nnc3ccc(N/N=C/c4cccc(OCc5ccccc5)c4)nn23)cc1	12376553	WLBBHWQKVZVGAX-JVWAILMASA-N	454.921	5.470	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(C/C=C/c2ccco2)CC1	15067713	NRXDMEDCCOKEOO-XBXARRHUSA-N	455.027	5.896	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1	19774901	DYRHKZMUHRMLAM-HSZRJFAPSA-N	466.375	5.203	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	25575230	PEQPKDZOSVZAMQ-UHFFFAOYSA-N	460.530	5.828	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@H]2c2ccco2)cc1	1132692	QFPIYYUWRBKCSW-MMTVBGGISA-N	487.527	5.532	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	1187264	GZODWGLEENPGPY-MUUNZHRXSA-N	487.596	5.728	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1	2844554	FELMNAXECXXPQZ-UQBPGWFLSA-N	465.590	5.861	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)c1C#N	2875484	NZMONLGVAHWSEI-ROUUACIJSA-N	459.497	5.600	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C(C)(C)C)s1	8405650	AFSIGRSBAYPHPW-QFIPXVFZSA-N	495.601	5.298	30	50	JKEA	
O=C1C[C@@H](c2ccccc2OCc2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	8974422	PTYLEWOCZHBIRJ-BNHRFMORSA-N	472.588	7.245	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013734	VTRLPYNCVDWFBG-PZGXJGMVSA-N	495.598	5.892	30	50	JKEA	
Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/Nc2nc3ccccc3s2)c1O	16134262	FAKUPQWTCOSSNA-JFLMPSFJSA-N	452.539	6.162	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19761604	DYYZYOYJLJNELC-OUTSHDOLSA-N	479.576	5.540	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762313	DRTFDDDOEPZMBV-CUBQBAPOSA-N	464.565	5.229	30	50	JKEA	
COc1ccc(C(=CC(=O)c2cc(OC)c(OC)cc2Br)c2ccc(OC)cc2)cc1	19881137	LNXXDQUPWFYYKZ-UHFFFAOYSA-N	483.358	5.798	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)c(Cl)c1)N(C(=O)c1ccccc1)c1ccccc1N2	22229445	NDNRUSSZBWMXHX-VWLOTQADSA-N	463.364	6.814	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)cc(Br)cc1C	100285315	VIMJSQFGHPRZJX-UHFFFAOYSA-N	466.548	9.266	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(S(C)(=O)=O)c(N)c1	101016816	LCTZTSCBGMODKH-UHFFFAOYSA-N	488.760	5.774	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C(N)=O)c3ccccc3)c2C#N)cc1	754742	DASWLPKCDMTXAM-RUZDIDTESA-N	451.551	5.615	30	50	JKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	1152945	QBYNBOMGDUPGQB-OAQYLSRUSA-N	490.581	5.453	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1	1423039	LYGMFVZPHYYZIO-INIZCTEOSA-N	488.059	6.073	30	50	JKEA	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OC(C)C	2773361	IYQLMYOPOMYXJW-DEOSSOPVSA-N	476.960	5.784	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O	8430578	NOTYDSSHAUZOLV-BSEYFRJRSA-N	466.990	6.485	30	50	JKEA	
CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1	16731612	GRLTWTZJXUMAGF-UHFFFAOYSA-N	485.531	6.467	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	17888199	UKERWPKXNIMVOM-QFIPXVFZSA-N	470.400	5.940	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1	19781851	WCKGEGVWNDIWPW-AREMUKBSSA-N	483.564	5.183	30	50	JKEA	biogenic
O=C1C2=CC=CC3=C(Sc4ccc5c6c(cccc46)C(=O)c4ccccc4-5)C=C[C@@H](c4ccccc41)[C@H]23	25694568	WRCHMDSATPYOKY-BGOLNKOXSA-N	492.599	8.060	30	50	JKEA	
C[C@@H]1[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C	101239514	YIMHGPSYDOGBPI-NKARFELWSA-N	470.694	6.269	30	50	JKEA	biogenic,in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C	257348261	CZSQDAUGKJEDCI-JXJJTNCPSA-N	474.773	9.370	30	50	JKEA	
C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257349172	MCXKVILHTHXERY-HRIZDAFGSA-N	460.614	6.110	30	50	JKEA	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C\CC[C@H](C)OC(=O)Nc1ccccc1	821920975	IDKGHWGKWDZODC-BCJXHOILSA-N	451.695	8.929	30	50	JKEA	
O=C(C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Cl)c(O)c(Br)c1)c1ccccc1	679488	CUTJNBFWYVZQEE-FQEVSTJZSA-N	499.817	5.621	30	50	JKEA	
C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1	2977840	VJOONABCSRMMTR-XMMPIXPASA-N	454.555	5.899	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1	4637301	NBTUTRXWBQJLDB-QFIPXVFZSA-N	490.909	5.974	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccccc1Cl	8970555	CEHSGJQFCXVFFM-SANMLTNESA-N	456.973	6.793	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2	20322838	FIRGYOSBDYNSBK-MNNSJKJDSA-N	497.566	5.939	30	50	JKEA	
CCOc1ccccc1-c1cc(C(=O)O/N=C(/C)c2ccc(C(C)(C)C)cc2)c2ccccc2n1	20562390	LTMVGRIOWAIQBK-RGXNXFOYSA-N	466.581	7.179	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N\CC1CCC(C/N=C/c2cc(Cl)cc(Cl)c2O)CC1	102312890	LUEKGUVMWBEBTM-FXGHDSEOSA-N	488.242	7.056	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccccc2Cl)c2nc3ccccc3nc12	1875287745	YCOIZNTYMVHDPB-UHFFFAOYSA-N	486.362	6.258	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	688432	YKUIMXFHTOPMEB-HXUWFJFHSA-N	472.770	5.104	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1	1155734	GWNXJWUWKPZVMT-UZTOHYMASA-N	473.569	5.248	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)sc2c1CCCCCC2	1429683	ZGLULENQMAPBQK-LJQANCHMSA-N	475.570	5.715	30	50	JKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2	16346787	LNPVGHDNEZHUBB-AVRWGWEMSA-N	452.489	5.480	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C#N)cc1	18136887	ZMLGDYGIDZKQKD-PIKZIKFNSA-N	451.501	5.618	30	50	JKEA	
O=C(O/N=C\c1ccnc(SCc2ccc(Cl)cc2)n1)c1cc(Cl)nc(Cl)c1	33381022	RAIXIVCKJURNDY-AQHIEDMUSA-N	453.738	5.315	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1NC(=O)/C(=N/O)C(C)=O	73196994	ASXGRCMWPQIYQX-XLVZBRSZSA-N	490.641	6.603	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1	102313424	GWBPERLKQHFJIV-QVAGMWBUSA-N	464.738	9.363	30	50	JKEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O	118915890	KRKZQUNPYMHJMV-VHRPACPUSA-N	463.061	8.595	30	50	JKEA	
COc1cccc(CCn2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)c1	1776006060	RPJPITZDEDIGHI-UHFFFAOYSA-N	481.943	5.613	30	50	JKEA	
CC(C)(C)c1cc2c(O)nc([C@H](C#N)C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)nc2s1	1875336112	SIQPQTDHTWBMIK-LJQANCHMSA-N	494.580	5.432	30	50	JKEA	
CCN1CCN(/C(=N/c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)CC1	2050024870	FIPDUVSVYNJCLX-GKPLWNPISA-N	470.617	6.332	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	648483	QWHLJJBFXQGZHW-RUZDIDTESA-N	481.976	5.459	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2F)cc1	669519	ZZJFDYRSYXEKIT-UHFFFAOYSA-N	488.555	6.445	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1	861287	PQTPDBSZUDZSJT-DFHRPNOPSA-N	488.628	5.322	30	50	JKEA	
O=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2)cc1)c1ccc(/N=C/c2ccc(Cl)cc2)cc1	2171912	DFFVDIDIRALVPX-YAGSLNJISA-N	493.415	7.327	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)c1	4635736	XWSSYGVNVWBDAR-JOCHJYFZSA-N	490.909	5.974	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc(Br)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12	8783646	MIVSBIPIKKWISN-VSKRKVRLSA-N	460.375	5.466	30	50	JKEA	
O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccc(-c3ccccc3)o2)N1c1ccccc1	11565452	FLQLEQDKZQRGTG-OFGJXXDGSA-N	451.551	6.028	30	50	JKEA	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	16134269	UODBONVEQRLEMD-MDWZMJQESA-N	475.298	5.762	30	50	JKEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(C)c1	55520502	XYEVOKXWXJWVIF-ZPKJPUMHSA-N	457.983	5.112	30	50	JKEA	
CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1	95578996	GUDJFFQZIISQJB-UHFFFAOYSA-N	484.411	5.129	30	50	JKEA	in-vitro
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/S)Nc1ccccc1	101133647	PVMSELFFNOMJHZ-UHFFFAOYSA-N	455.734	6.700	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccsc1	1429687	GLMJSWYHSNTGFJ-GOSISDBHSA-N	464.656	6.504	30	50	JKEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccc2ccccc12	2519942	TYRUINGYDBAHLA-WGOQTCKBSA-N	464.930	5.025	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1	2779894	CXLBAKWDCNLGON-BKMJKUGQSA-N	461.627	5.653	30	50	JKEA	
CCOc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OCC)cc4)cc3)cc2)cc1	2847314	CGQCQOIWXVLWET-VDTYKYKFSA-N	462.593	7.576	30	50	JKEA	
CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1	8435262	VTLCZRDLBFOMGX-UHFFFAOYSA-N	493.471	5.077	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1	8440921	FGYSKIRLMSBOLD-HHHXNRCGSA-N	475.585	5.340	30	50	JKEA	
CCOC(=O)[C@@H](C)Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N	8809552	GJXNMAHNAXUGAQ-OAHLLOKOSA-N	467.388	6.093	30	50	JKEA	
COc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1[N+](=O)[O-]	12364936	ZCRRCHRWTICPEQ-XOBNHNQQSA-N	480.517	6.012	30	50	JKEA	
O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1	15799065	BGQQLXKKOPFXIL-NDENLUEZSA-N	499.375	6.162	30	50	JKEA	
CCC(NNc1nc2ccccc2c2ccccc12)=C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O	16134137	WGAKOZQIDUMJSP-UHFFFAOYSA-N	477.608	6.610	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1	16247215	VFCJQLGBMXXXKI-BDYUSTAISA-N	499.563	5.032	30	50	JKEA	
CC[C@@H]1CCc2c(sc(/N=C/c3cc(Br)ccc3OC)c2C(=O)NC2CC2)C1	20562845	YDGZENGENGFKPJ-LFWZTCNZSA-N	461.425	5.677	30	50	JKEA	
CCCOP(=O)(OCCC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl	25559920	TXTQFKPJCHCMOI-ZDUSSCGKSA-N	453.708	5.135	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	27532585	CKMBLEXUCATALH-NRFANRHFSA-N	466.379	5.087	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547742	NQLKSFUVZUKRMY-HRFSGMKKSA-N	497.526	5.734	30	50	JKEA	
CCOc1ccc([C@@]2(C(=O)O[C@@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1	31333202	CGTWCAVZZBLHQH-UKILVPOCSA-N	482.363	6.501	30	50	JKEA	in-vitro
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1OC	217776002	ARHPMVWHWIJASG-XGFHMTJNSA-N	498.531	5.716	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253498749	PNDHMMQVMNVWPV-FMQZKRLLSA-N	484.765	7.568	30	50	JKEA	biogenic
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1168250	AANQTWKXJIIULJ-PZGXJGMVSA-N	476.601	6.959	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1423058	CRXLDQJNWWWIMH-OAHLLOKOSA-N	488.059	6.073	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1	2085391	KZKAEMSTYUFCJP-FQRUVTKNSA-N	496.003	5.290	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCCOC(C)=O	2189318	BCBAPHBTROTDSW-LJAQVGFWSA-N	485.580	6.100	30	50	JKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	2530351	GWBMOZVCUPLRIM-JVWAILMASA-N	478.957	5.333	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1	2844360	XUUHUZHEKIAJOS-DCFHFQCYSA-N	483.520	5.113	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1	4231426	VUJWRVSYFJTTPU-ZVHZXABRSA-N	468.376	5.297	30	50	JKEA	
CC(C)CCC[C@H](C)CCOc1cc(CC#N)c(OCC[C@@H](C)CCCC(C)C)cc1CC#N	25758592	KGJJVMVPAVTWCT-UIOOFZCWSA-N	468.726	8.281	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97950706	CMDRWEUJNDHTDC-INIZCTEOSA-N	454.851	5.155	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@H]3O[C@@]32C1	257348280	DBUSNWUAWNYISA-LBZNHLKHSA-N	454.695	7.113	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	1074668	JYSFLFCDAHZSKZ-FQRUVTKNSA-N	479.020	5.719	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccc3ccccc3c12	1167693	YOFOPOMZJDOQTJ-MUUNZHRXSA-N	463.537	6.848	30	50	JKEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)n3nc(C)cc3C)c2C#N)cc1	1196406	XYUPKRZUIOPIQE-UHFFFAOYSA-N	460.584	5.603	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	2066369	QYSAUVJLBJQBBD-NRFANRHFSA-N	450.406	6.331	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	2994306	NXKUSPAWHAJQTR-HXOBKFHXSA-N	471.619	5.545	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1	4637289	NBTUTRXWBQJLDB-JOCHJYFZSA-N	490.909	5.974	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@@H]3c2ccncc2)c1	16426755	ANYDWTLFGIKHNA-WHLCRQNOSA-N	455.558	5.695	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1	17180754	XNPFSDWVCMAYDX-MUUNZHRXSA-N	482.580	6.161	30	50	JKEA	
O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	19774557	CBCVLTBHWKCLGT-UHFFFAOYSA-N	456.589	5.634	30	50	JKEA	
O=C(N[C@@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccco1	27025777	LVZKQAGNGMRABP-BBMHEYIBSA-N	452.725	5.231	30	50	JKEA	
CC(C)(C)c1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	43191306	HJUUWEMKJTZAOY-UHFFFAOYSA-O	456.488	5.817	30	50	JKEA	
Cc1nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nc2c1CCCC2	2854012	NHDJBRGCNKNWIP-UHFFFAOYSA-N	480.593	6.193	30	50	JKEA	
Cc1[nH]c2ccc(-c3nnc(SCCC#N)n3-c3ccc(Br)cc3)cc2c1C	2864867	RQVPTBHGBAPIGM-UHFFFAOYSA-N	452.381	5.801	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccc(F)cc2)cc1	4074921	BELILUAABDFFLU-LYZGTLIUSA-N	497.570	5.538	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC	6355719	KYTDMBKPTOJFEN-QFIPXVFZSA-N	467.543	5.307	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	9380557	CTABYCHOQWVHKE-VWLOTQADSA-N	457.526	5.402	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	9861074	UNABZKPGDYFGGD-IBGZPJMESA-N	469.722	5.280	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OCC	16393076	OUXZHJQYZQWIKH-RXFWQSSRSA-N	461.558	5.019	30	50	JKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1	20189881	TXYHFQHQGMODJT-UHFFFAOYSA-N	453.567	6.365	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2sc(CC)cc2c1=O	641601	YYIZDUHRDCXPOI-UHFFFAOYSA-N	454.404	5.244	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1Cl	1118722	GMFYYKAELKMFAQ-UHFFFAOYSA-N	452.889	5.534	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@@H]2c2ccccc2F)o1	1136833	JDBOMAZVKJLDCN-LJQANCHMSA-N	468.893	5.773	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1	1175078	BSOHFERRGDVHMA-OAQYLSRUSA-N	478.873	6.105	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1175638	ZSYNGCUICMZORB-QFIPXVFZSA-N	483.381	5.831	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1175698	YSGAPHGZNDVIDV-XHCCPWGMSA-N	453.517	5.221	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc4ccccc4c3)C3=C2CCCC3=O)sc2c1CCCC2	1430720	WQMCLNLEYLKKKR-NRFANRHFSA-N	452.579	6.179	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2	2882565	NOWOFYUBYIAEAZ-DEOSSOPVSA-N	454.555	5.899	30	50	JKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	9019833	IQZIAAKJQDOIHW-MDRMPYQZSA-N	494.425	5.796	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	9333802	JHOGYESUDWWVTL-SANMLTNESA-N	498.608	6.608	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCc1cn2cc(Cl)cc(Cl)c2n1	13640455	YWQSOUKZSTVBSQ-UHFFFAOYSA-N	479.314	6.886	30	50	JKEA	
O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S/C(=N\c2ccccc2)N1c1ccccc1	15015420	KVMFLRITPRBMQY-WRANEOQNSA-N	496.342	5.872	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Br)cc2)cc1	19855282	DVNBONSMJFOSOH-HSZRJFAPSA-N	482.374	5.169	30	50	JKEA	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1	22364105	AUOCMUNWYPFROH-OATTVJMTSA-N	478.935	5.826	30	50	JKEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	218226797	KTAGXEHDXOANDO-SFHVURJKSA-N	464.558	5.525	30	50	JKEA	
COc1ccc(-c2nc(C#N)c(N3CCC(c4nc(-c5cccc6ccccc56)no4)CC3)o2)cc1	1857799356	YEKRNVKTMUSCKX-UHFFFAOYSA-N	477.524	5.809	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	708153	ROJJNUYQKWGMMC-QYBDOPJKSA-N	493.987	5.630	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2cccs2)cc1	781684	BAVQILLWTOOIGC-QYBDOPJKSA-N	491.634	5.923	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@H]2c1cccc([N+](=O)[O-])c1	1201311	QIGAYMWEDQMZLE-SANMLTNESA-N	485.515	6.191	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccccc1I)Nc1ccc3ncccc3c12	6457195	VJMVZPPJMCPPCH-QFIPXVFZSA-N	452.295	5.513	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(SCc3ccccc3Cl)nc1N2	16286519	VPTKZRNWVNQRSS-IBGZPJMESA-N	494.960	5.601	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Cl)c2)cc1	16729410	VQAGIBGGDJWFMP-FQEVSTJZSA-N	483.977	5.462	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(F)ccc2OC)CC1	19808763	VLLKNHZIPMKURR-UHFFFAOYSA-N	485.607	5.480	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)c(OC)c2)cc1	19855295	BCOGXURRRVNMRV-CCLHPLFOSA-N	491.584	5.026	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857862	GMVYUDPNCWMCIV-ZLGUVYLKSA-N	499.654	5.304	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	64624379	FSOCDJTVKIHJDC-OWOJBTEDSA-N	464.090	6.479	30	50	JKEA	in-vitro
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC	6459017	QDOWIUVNSRXKBY-SANMLTNESA-N	483.520	5.271	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@@H]2c1ccccn1	9087750	MSGWPJBQODLERX-RUZDIDTESA-N	457.961	6.192	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1	9994375	OMXDRZRTYOMZLQ-XMMPIXPASA-N	460.505	5.096	30	50	JKEA	
CC(C)(C)c1cc(/C=N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	22018877	MNLPVCKWDQIWIK-LTTYKRRRSA-N	464.694	7.741	30	50	JKEA	
FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	95707789	SWAPKQWKFYIOJS-UHFFFAOYSA-N	459.850	5.503	30	50	JKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950803	JILVYCVLPAYCFZ-JOCHJYFZSA-N	479.920	7.621	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	100702079	OYSXENOXWOVQCN-SFHVURJKSA-N	466.906	6.235	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(N/N=C(/C)CC)nc2c1c(=O)[nH]c(=O)n2C	102298429	SLXWOCXNPKUKDX-ANYBSYGZSA-N	474.694	6.102	30	50	JKEA	
OC1(CC#CC[N@@+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	239433559	XZLPSADMVMLMJD-UYHPJTEGSA-N	470.636	6.501	30	50	JKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(N4CCC(C)CC4)cc3)n2)cc1OC	2325866254	FQMYFQKZDKVKKF-NRFANRHFSA-N	461.587	5.554	30	50	JKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	672433	KBOQJEPTDFCZTR-DFXYEROKSA-N	482.580	6.014	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	1132940	ZDLJXMDNWDSWCF-ZTOMLWHTSA-N	497.566	5.939	30	50	JKEA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Cl)c2Cl)cc1	2871242	QXTBDSQQXMQBDV-UHFFFAOYSA-N	488.396	5.202	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2	2977333	ARSIWFMCYHLBOO-HSZRJFAPSA-N	476.646	6.620	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1	8738393	AWWVYLLSOMZOQN-HXUWFJFHSA-N	457.288	5.306	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	9174461	WFCKXWZMJKHVOH-NRFANRHFSA-N	493.313	5.136	30	50	JKEA	
CCOc1ccc(NC(=O)c2sc3c(c2N)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1	9404413	TWGLRAANCLBHOC-FQEVSTJZSA-N	494.016	6.199	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013616	DPQYHQDHCGLYSE-RBTNQOKQSA-N	466.556	6.134	30	50	JKEA	
COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCc1ccccc1	15009494	MCMIZQOULPDQCH-BKUYFWCQSA-N	453.357	6.366	30	50	JKEA	
Cc1ccc(/N=C2\C=C(Nc3ccc(C)cc3)/C(=N/c3ccc(C)cc3)C=C2Nc2ccc(C)cc2)cc1	17949947	WSIKJDPOBOHJRD-CQHROMRQSA-N	496.658	8.771	30	50	JKEA	
COc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C)cc1	32465104	RJVKODVHRSYMEM-MUXKCCDJSA-N	457.452	5.486	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	101022348	RXESSKGQYMVTTR-QGZVFWFLSA-N	452.879	5.845	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(C)cc1	681797	XAPORIVUGJOOOQ-RBTNQOKQSA-N	467.525	5.824	30	50	JKEA	
Cc1ccc([S@@](=O)C[C@H](O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1	1119385	MDJYXOWSTPYSAT-OGPYBGEISA-N	490.675	5.918	30	50	JKEA	
CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	2271271	SSYLTCZZAVKLCT-ZXHXELASSA-N	492.748	7.826	30	50	JKEA	
C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C#N)C1	2729714	OAGOWGKZJXWFLE-AWEZNQCLSA-N	492.431	7.519	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	2788685	VXHJHVFOLDQHDX-NLFFAJNJSA-N	482.045	5.998	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(F)c(Oc3ccccc3)c2)C1=O	6378651	JVMSERLGEKSZOT-KQWNVCNZSA-N	491.540	6.170	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013560	ZSWCLAPVUUQALR-AREMUKBSSA-N	475.608	5.915	30	50	JKEA	
C=CCCC(=O)NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(OC)c1	14996845	TUABJJQVHUTBDJ-UHFFFAOYSA-N	476.524	5.169	30	50	JKEA	
CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2C)cc1	22135380	DUUCAVSCLLRBLM-QPVYCHHJSA-N	466.946	6.011	30	50	JKEA	
CCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681802	UFXJXRIUXCGTRG-MDZDMXLPSA-N	458.302	8.032	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97950688	ICVUVJGTOYPWLX-HNNXBMFYSA-N	493.715	6.453	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(OCc3ccccc3)cc2)C(=O)C1	100004749	JVWNFHNMWVGBAM-AREMUKBSSA-N	474.597	6.125	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccccc1	101224573	YKRKYILPCAXFNO-AJGXWLHTSA-N	456.567	6.064	30	50	JKEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772493028	NTOCRBMSRJCASZ-WZQCNMBRSA-N	498.689	5.020	30	50	JKEA	
Cc1ccc(C(C)C)c(OCc2nn3c([n+]2CC(=O)c2ccc(OC(F)F)cc2)CCCCC3)c1	2597890	JSRWEFHJQOTPLP-UHFFFAOYSA-N	484.567	5.392	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	2598225	FVMXPUJLVRCDOH-QHCPKHFHSA-N	498.501	5.677	30	50	JKEA	
C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc1OC	2815285	DVGWQMXZJICLJL-AQTBWJFISA-N	482.465	5.804	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(Cl)c2)SC1=S	2822905	MJLMSEBUBBSMEB-BOPFTXTBSA-N	450.368	5.600	30	50	JKEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccccc1	2829494	HMLXQCATIGWVHM-UHFFFAOYSA-N	463.327	5.889	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1	4047605	QZGXPDVTQHHTCZ-DXPJPUQTSA-N	465.380	6.982	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O	6378686	CEXGUFJZZXZEPZ-ULJHMMPZSA-N	487.577	5.818	30	50	JKEA	
Cc1ccc(NC(=O)CSc2nc(C(F)F)cc(-c3ccccc3)c2C#N)c(OC(F)F)c1	13960170	LGGHJXPDMYWYSV-UHFFFAOYSA-N	475.467	6.199	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762634	JSWLGXVJSXIICK-LXFBAYGMSA-N	480.564	5.065	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1OCc1ccc(F)cc1)CCCC2	20327126	BDBOKPQQURBECI-UHFFFAOYSA-N	452.327	5.562	30	50	JKEA	
COc1ccc(-c2csc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)c2)cc1	25694858	NRWWWTNPUSXHDP-UHFFFAOYSA-N	461.627	6.397	30	50	JKEA	
CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N	226950926	JSRDAVDOPIOHGL-RNXOBYDBSA-N	493.746	6.270	30	50	JKEA	
COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1	1857799110	OALUHBFCFPHUMC-SVBPBHIXSA-N	490.607	5.738	30	50	JKEA	
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCOCC2)cc1	1857799628	OVRGDAOCZJNKNH-JVCXMKTPSA-N	474.029	6.849	30	50	JKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(Br)c(C)c3)n2)cc1OC	2325866434	KVWNVNAOICMMQU-OAHLLOKOSA-N	457.349	5.388	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(Cl)c1	647981	YNSQPHWOCNCFRS-KMRXNPHXSA-N	456.973	6.569	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCC2	673756	AQCBUMBLDPOOBX-MJGOQNOKSA-N	471.508	5.608	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)c(Cl)c3)C2)[C@@H]1c1cccnc1	718093	RGUVBVAYJBKQDS-DWXRJYCRSA-N	478.379	6.309	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2758284	KUDCXPBHLVJKME-CJAUYULYSA-N	479.960	5.384	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	9331818	DFIWWTJUHYTFJB-BTYSJIOQSA-N	480.564	5.702	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	9805067	ITYYCNUNQXVOOZ-AVRWGWEMSA-N	481.614	5.413	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416339	UGQLTUPKDMUPQO-CRICUBBOSA-N	476.548	6.027	30	50	JKEA	
C=CCOc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)c1	16319495	UMNTYZUYGDVZAJ-XMMPIXPASA-N	485.492	5.378	30	50	JKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2	16426317	ZSXYXCDBJSUIET-MYUZEXMDSA-N	457.505	6.330	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1	19772483	WSJNIYSWNCQVDV-UTKZUKDTSA-N	463.496	5.032	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	35817482	BUPHCGUYSWBRJK-KNPMLNIMSA-N	493.987	5.772	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	671869	CSPMJCBJPVAGFP-HHHXNRCGSA-N	452.554	6.148	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(OC)c(OC)c2)cc1	1102335	BFJDXMNAVYJYFK-ICACTRECSA-N	491.587	6.933	30	50	JKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1	1112422	IIVPOAZPTIXVBX-UHFFFAOYSA-N	463.390	5.101	30	50	JKEA	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(-c3ccccc3)c3cc(Br)ccc3n1)OCO2	4018211	BTJJBVLNJVUSAU-BHGWPJFGSA-N	492.289	5.142	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@@]4(C)CC[C@@H]32)C1	6041360	QTCHKJHHOXJVTN-PLZDMAKTSA-N	463.574	6.052	30	50	JKEA	
C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccc(Br)c1	8445592	CBBFAYJCNZHZAT-UHFFFAOYSA-N	453.365	5.350	30	50	JKEA	
C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S	9069193	NBHLDXYZPDHTRW-LGMDPLHJSA-N	471.654	5.308	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	16731585	GQKZGGDWQOUQEM-QHCPKHFHSA-N	495.362	5.732	30	50	JKEA	
OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	60272301	ZLZILVFJEAYPNQ-UHFFFAOYSA-N	454.226	5.850	30	50	JKEA	
Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1ccc(Oc2ccc(C#N)cn2)cc1	1875352615	NCSKVMYRMYFDLP-UHFFFAOYSA-N	451.508	5.110	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	847695	VQFUQRCUHGDMSV-KDYSTLNUSA-N	475.585	5.407	30	50	JKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1	2553146	HYMAFOMLLWGCMH-OVVQPSECSA-N	461.587	5.714	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12	2757661	ALNREXGABLYHAY-RNWIMVQKSA-N	497.660	6.498	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O	6197049	MECLGBRZOKGECQ-ROTAYESASA-N	490.559	6.236	30	50	JKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	9379765	HYIGONJPEUWYJR-PZVJUEDKSA-N	494.425	5.796	30	50	JKEA	
O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21	10059081	JZDDIYWPKSDKAB-RDZUXTOVSA-N	459.545	5.803	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	13319845	HKILUHWOAMNICD-JOCHJYFZSA-N	470.400	5.940	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	19805158	FTAZUSOOMASJJH-SKCUWOTOSA-N	471.597	5.933	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC	36047495	DJLBAKDCUUWTDK-KGVVXCLESA-N	480.004	6.052	30	50	JKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C1=O)cn2C	263585626	KVTKDPWESQTJRO-BJTQHKIYSA-N	483.524	5.022	30	50	JKEA	biogenic
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	651677	OTPOSBILVPHWGM-RKNYENMMSA-N	495.398	6.219	30	50	JKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	672266	JAIHIIJDCNIEES-BGOLNKOXSA-N	496.607	6.405	30	50	JKEA	
COc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)cc1	1180250	YOSZIPMSOVHCMD-AREMUKBSSA-N	494.547	5.088	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1182067	YNHRTDLBKINQBA-MYUZEXMDSA-N	471.513	5.592	30	50	JKEA	
COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c1OC	1430882	ZFQCMRRZRMNYHC-QGZVFWFLSA-N	462.571	5.043	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1	2190456	NBZFKLMQBRZSPD-NRFANRHFSA-N	476.411	5.021	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2OCC)c(OC)c1	9678588	KKSUGGKTSYZENN-KQWNVCNZSA-N	485.627	5.111	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013787	BBLKVUBWIIRLDM-IBVKSMDESA-N	453.517	5.221	30	50	JKEA	
C=CCc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(CC=C)C3=O)c2)c(OC)c1	22229049	SBNWPPBBYWZAMK-QJOMJCCJSA-N	467.612	5.269	30	50	JKEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	101021561	GKYIPPSGDCFEDA-JCFFKYQFSA-N	464.352	5.137	30	50	JKEA	
Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	102299957	PFTXEIWGBUZSCG-JIFMGABTSA-N	481.548	5.436	30	50	JKEA	
O=C(O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCCC3)C2=O)c2ccccc21	223210757	AXDWHFAHEWBAAH-HSIVCTKQSA-N	473.598	6.053	30	50	JKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5=C(C)C)[C@H]4C3=O)c2C#N)cc1	251329001	IEKPREJNOKFOGB-PMHBHBMSSA-N	458.627	6.591	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O	1062667	WNRLXBGFCIJNEF-HHHXNRCGSA-N	471.553	6.092	30	50	JKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CCC2	1162292	SUBAJSFZJLJJLL-HXUWFJFHSA-N	492.588	6.404	30	50	JKEA	
CCc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1	12413282	ZTQPQKIIXDGEIL-OAQYLSRUSA-N	458.627	6.369	30	50	JKEA	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F	16771401	FUXWSEUPHKCISH-IGONPIQHSA-N	469.488	5.870	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2cccnc2)cc1OC	18323908	BUHHCAPCQHGITF-ONOMSOESSA-N	495.579	5.409	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1	19827825	NLURSVNUYPGBDT-UUOWRZLLSA-N	451.950	5.273	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	22064053	NVTQCWQVFWEODO-WNCULLNHSA-N	450.538	5.187	30	50	JKEA	
Fc1c(F)c(Oc2ccc(OC[C@@H]3CO3)cc2)c(F)c(F)c1Oc1ccc(OC[C@@H]2CO2)cc1	22205292	MAFYABIIAHABJA-QZTJIDSGSA-N	478.394	5.383	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc(Br)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	35212792	LDQBVVGRMCQWCB-BHIFYINESA-N	460.375	5.591	30	50	JKEA	
CCCCCCCCCCCC(=O)N[C@H](Oc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl	100312551	YDPKTEGAGBGIFA-OAQYLSRUSA-N	464.861	7.001	30	50	JKEA	
CCCCCCCCCCCCOc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	100813389	XWLXHFNKHUGXSA-UHFFFAOYSA-N	462.612	6.695	30	50	JKEA	
Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1c(O)ccc2ccccc12	106899639	PQNKKNIJAZUPEJ-DHRITJCHSA-N	487.428	6.073	30	50	JKEA	
CCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1	263617357	NJSTXAPCSVMOJO-UHFFFAOYSA-N	467.518	5.055	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(SC)cc2)cc1OC	812862	YTUDGGDPIZUYGU-GDJIYFAZSA-N	472.610	6.405	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	1204122	IFRULVALOPGXBF-BVZFJXPGSA-N	465.977	5.662	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2OC)cc1	2531418	RCZJGSHBADQOOF-JVWAILMASA-N	481.549	5.163	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccco1	9312849	HPSFUBQGMLWZIG-MMTVBGGISA-N	454.570	6.498	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	9635736	MXFCIQHVFQSXQF-FNZWTVRRSA-N	461.558	5.104	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	9777957	UILOHAMPATUDDS-JIPXPUAJSA-N	476.016	6.496	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	9805068	ITYYCNUNQXVOOZ-CJAUYULYSA-N	481.614	5.413	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc1	12411786	ZMRAMRAQNCUELB-WTYVLRPYSA-N	463.581	6.632	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	35973789	KXVVEVYGAVLCCG-OYBFMBOMSA-N	475.585	5.494	30	50	JKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21	100658488	GTLIXRMNROEJCP-UHFFFAOYSA-N	469.994	6.193	30	50	JKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Br)cc1	100969875	QTKVVQHPAOYZAM-UHFFFAOYSA-N	460.522	7.209	30	50	JKEA	
CCCCCCCCCCCCCCCCCC[S@+](CCC)c1ccccc1C(=O)OCC	101021004	VZXULFIUJKSVJY-MGBGTMOVSA-N	477.819	9.512	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	239403091	RMIVRCBSQPCSCQ-LSEUHZGCSA-N	484.721	6.501	30	50	JKEA	endogenous,in-man
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12	252428735	XOEFHDXZUDPHKM-PPFXEUQMSA-N	492.575	5.205	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc(C)c(-c3ccccc3)c2c1=O	632109	PJJIBZVCJFOUKE-UHFFFAOYSA-N	490.606	5.366	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2061494	HGNLGRJOYUPNKW-IDISGSTGSA-N	459.561	6.063	30	50	JKEA	
CCCCCCCOc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2192503	ANZNCSGFMNLILG-YTTGMZPUSA-N	497.679	8.507	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1I)Nc1c2ccc2ccccc12	2896841	UYGBPAQSPSAZQT-DEOSSOPVSA-N	479.361	6.754	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S	2958436	MTTBOIQOTDJUEM-LDADJPATSA-N	476.417	5.424	30	50	JKEA	
C=CCOc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3Cl)C(=S)N=C2O)cc1OC	2972701	NUUWOBQYVUHJLP-JLHYYAGUSA-N	463.342	5.238	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	8740830	YUDKKBPKUNRZSP-RUZDIDTESA-N	470.569	5.556	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1C	9993950	YDNKYELXHNPQNH-HSZRJFAPSA-N	462.933	5.615	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416369	IAYJJFAVIVXEEW-AVRWGWEMSA-N	458.558	5.888	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	16393599	RNPNUNCJAQVLDQ-UZTOHYMASA-N	499.636	5.851	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762647	XNRULAKNJFTCMV-QDPGVEIFSA-N	465.549	5.497	30	50	JKEA	
O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1	28635315	YOLKEKNTCBWPSD-VOMDNODZSA-N	464.153	5.843	30	50	JKEA	in-vitro
Clc1ccc(CON=C2CCCc3c2cc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1	252428148	RCKRJCZXYOBAFK-UHFFFAOYSA-N	461.392	7.708	30	50	JKEA	
COc1ccc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)cc1[N+](=O)[O-]	1049177	CXNRLOXPMAUEJS-GOSISDBHSA-N	470.312	6.126	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	2757322	SKHDFBNOYVQELW-QYBDOPJKSA-N	496.003	5.672	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C/c2ccc(OC)cc2OC)C1=O	2895373	GAEXBFWTTOVIAG-HYARGMPZSA-N	461.539	5.401	30	50	JKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2	4083968	GNSHTVDEXCMNSE-CPJLOUKISA-N	468.906	7.338	30	50	JKEA	
C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)Nc1ccccc1S2	8456206	PDUWHLMBDLERNC-MSXFZWOLSA-N	464.399	5.904	30	50	JKEA	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(Br)cc1	9261326	ZPTZBUMVDLLUMH-UHFFFAOYSA-N	498.446	5.659	30	50	JKEA	
C=CCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1	11881820	QCPYEWQKIHTNGB-HSZRJFAPSA-N	455.982	5.642	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(CC[C@@H](C)c2ccc(C)o2)CC1	14981796	HIMWWNVWAQCADF-LJQANCHMSA-N	485.097	6.684	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	18115156	UUFSCJGUXXMZCL-SANMLTNESA-N	483.524	6.036	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	19848470	ALVDXQKOAUSYES-DLUDVSRJSA-N	491.931	5.942	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12	169682512	LNXYVRKONSXUKZ-YVSOFHLNSA-N	498.701	6.407	30	50	JKEA	biogenic
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	222220930	MHZMNJZWAJXWCN-QQFRZGQGSA-N	469.501	6.166	30	50	JKEA	
COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1OCc1ccccc1	239174604	QHHMOASXEAKBQY-UHFFFAOYSA-N	489.619	5.996	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)cc2)o1	714046	JMCDCFXBFRRLFQ-UHFFFAOYSA-N	450.962	7.000	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC	872450	CQHHCJFZGWIXQF-YKGWIAGDSA-N	496.607	6.260	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(SC)cc2)cc1	1201600	PTPFFRVDOHSKSC-VWLOTQADSA-N	477.626	5.765	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)nnc1-c1ccccc1	1811290	ZZCPOEQXIZZWBS-UHFFFAOYSA-N	497.649	6.062	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1	2188160	RPOKWVMAKMRKKW-JOCHJYFZSA-N	497.060	6.042	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1	2543009	JFSGVONWMGLCKB-OGLMXYFKSA-N	453.567	5.996	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1	2772102	LZZWMYKNAKCBNK-HRAATJIYSA-N	459.658	5.468	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	4067501	QYBGQORRBVUCPB-SIBVEZHUSA-N	496.003	5.672	30	50	JKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccc(Cl)cc2)o1	19706837	OCXCEKDZWUVCMR-UHFFFAOYSA-N	453.922	5.293	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1	19772477	WSJNIYSWNCQVDV-LAUBAEHRSA-N	463.496	5.032	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C	100700129	XCJILEFVFMVOOG-UHFFFAOYSA-N	461.695	5.751	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[P@](=O)(O)OCC[N+](C)(C)C	113367153	OAHJYVHIPQHKQG-QHCPKHFHSA-O	496.646	5.212	30	50	JKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12	217499571	XLALVLYSXISYON-SFYPHWOPSA-N	485.668	5.701	30	50	JKEA	biogenic
CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@@H]1N=Nc1ccccc1	254450455	XBKSZYXMIXCUOY-GDLZYMKVSA-N	474.693	9.023	30	50	JKEA	
CCOc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1	263618788	VOPOKEOJHSVUHD-UHFFFAOYSA-N	492.355	6.181	30	50	JKEA	
COc1cc([C@H](C)Nc2cc(Br)c(C#N)cc2[N+](=O)[O-])ccc1OCCC(C)C	2325828645	NLIFQYVYXBHJCJ-AWEZNQCLSA-N	462.344	5.836	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)ccc2OC)cc1	805510	MDTCHTXZDKBQGU-XDBZFTIUSA-N	456.542	5.692	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2	1058459	RXYUJGZBERCIFR-UHFFFAOYSA-N	453.449	5.089	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	1180466	YYXFFVPEJWVREE-QFIPXVFZSA-N	488.569	5.447	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cccc(F)c2)cc1	1201733	AZQRADFHUDGCHG-MUAVYFROSA-N	497.566	5.939	30	50	JKEA	
O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@H](O)c3ccc(Cl)c(Cl)c3)c(O)nc2c1	5317197	LQEMIHDBXHYYJJ-XAUWAZNKSA-N	484.299	5.100	30	50	JKEA	
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1/N=C/c1ccccc1	8735703	GPOJLKLYLDLMMJ-UGWHWXBPSA-N	459.379	6.489	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCCC)cc1	9553496	YFCOMOLRICEVBB-ZBLYBZFDSA-N	494.031	6.444	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@H](c3ccccc3)C[C@H]4C(F)(F)F)c2C#N)C1	20601907	YEEVSZGFDDBJKC-MJWYBRSISA-N	485.535	5.854	30	50	JKEA	
NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671139	PFINVJYJNJHTFY-UHFFFAOYSA-N	463.131	5.345	30	50	JKEA	in-vitro
CCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	100498019	XWUYKPQQGOIKSQ-HXUWFJFHSA-N	494.960	7.015	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	101022610	MLOOACUMMHZDLE-MRXNPFEDSA-N	473.297	6.190	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	101022615	MLOOACUMMHZDLE-INIZCTEOSA-N	473.297	6.190	30	50	JKEA	
CN(C)c1ccc(/C=N/Nc2nc(-c3cccc(Cl)c3)c3cc(Br)ccc3n2)cc1	170620035	UPKAJHAQFMTFKT-VULFUBBASA-N	480.797	6.225	30	50	JKEA	
C#CCOc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1	1857795599	DKXPFOWYSZHTEP-UHFFFAOYSA-N	492.483	5.794	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	626487	YWHQCLFFALTHED-NDEPHWFRSA-N	487.596	5.728	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	710750	UGEGMPMJSLNZOB-HSZRJFAPSA-N	466.921	5.002	30	50	JKEA	
CC(NC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F	2264893	WZEZUSKJFUQOGS-UHFFFAOYSA-N	452.326	5.154	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1csc(CC)c1	13320097	ICFUZEKBJNHGKP-UHFFFAOYSA-N	459.065	6.824	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19881130	HOXDDGUHMYOCCH-HOFKKMOUSA-N	450.538	5.187	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(Cl)cc1	239402550	QTXSMCZLZQMZSZ-VSUDMRMVSA-N	486.008	5.219	30	50	JKEA	
CCCCCCCCCNC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)oc1=O	263585318	HHBOXAHEULASAV-HXUWFJFHSA-N	489.609	5.068	30	50	JKEA	biogenic
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC	681791	VPIVXYCDUKJDGZ-AFJIDDCJSA-N	470.569	6.082	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	997756	HTMLSKJOADXYEX-GDLZYMKVSA-N	466.581	6.429	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2c1ccccc1	1134192	WYYRSVLMNFELDT-UHFFFAOYSA-N	464.359	5.773	30	50	JKEA	
CCCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12	2313170	PYMDEFDWDAOZFY-UHFFFAOYSA-N	454.408	7.490	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1	2779895	CXLBAKWDCNLGON-GJZUVCINSA-N	461.627	5.653	30	50	JKEA	
C=CCN(c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1)S(C)(=O)=O	2875639	GXVNIBJQBTWZEI-UHFFFAOYSA-N	466.628	5.492	30	50	JKEA	
N#C[C@@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1	4546846	QOLIGMGGCCDCOI-DHIUTWEWSA-N	478.806	8.464	30	50	JKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	16527517	JFMOAUXTNQSIDR-VWLOTQADSA-N	490.600	5.264	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731499	GFDOLBGXBAYVEA-VWLOTQADSA-N	474.532	5.487	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	19907616	SSOMGEZICVQRMV-XMMPIXPASA-N	496.003	5.926	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CC[C@H](C)C2	20568866	YDWUBOHPYJSUCL-ZDUSSCGKSA-N	450.460	6.917	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCOCC1)CN1CCCC1=O	101018316	LYHHVWCLCVTKIG-MHZLTWQESA-N	494.761	6.114	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2cscn2)c2nc3ccccc3nc12	1776005743	NMDGSMGQRQCITL-UHFFFAOYSA-N	458.934	5.061	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	1107180	ADWOICVCYRZZCG-XGCWNURASA-N	471.513	5.592	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(SC)cc1	1129723	BDGXLVTXIWTKTR-KOSHJBKYSA-N	451.563	5.472	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	1203281	MVMLAIXRVATISP-HRFSGMKKSA-N	487.596	5.551	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(C)cc2)cc1	4068360	ZWQHIDVGJMNFGB-SETSBSEESA-N	493.603	6.109	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9246907	GFZAFDXZORLWKJ-KPURRNSFSA-N	460.533	6.490	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C	19761366	FGRPUMPYWFJMLK-DCFHFQCYSA-N	475.585	5.407	30	50	JKEA	
CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cc(S(=O)(=O)O)ccc32)C1	98050351	PPVCZORCMVDSHM-UHFFFAOYSA-N	475.699	7.305	30	50	JKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O	253533343	ILBQPUONEWYHNJ-QQINFNOISA-N	456.652	5.061	30	50	JKEA	biogenic
C=C(C)CNC(=O)[C@H](c1n[nH]cc1C)N(C(=O)CC1CC(C)(C)C1)c1cc(O)cc(C(F)(F)F)c1	2325838830	ABVGZWVWLGKWFE-QFIPXVFZSA-N	492.542	5.035	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1	781247	RGVRSVNSYCTZOW-UPCLLVRISA-N	475.566	5.168	30	50	JKEA	
COc1c(Cl)cc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2	820488	LCBNYEDRDKCQMH-LJQANCHMSA-N	452.378	5.558	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1	1117944	QSDPOSGKYXWBTE-SANMLTNESA-N	483.495	5.776	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	1122172	HCUVFUWSRLXEFP-HZAQMHFWSA-N	462.549	6.319	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	8398515	ZBIMJYWEHQZVSP-FQEVSTJZSA-N	480.719	5.378	30	50	JKEA	
O=C1N/C(=N/c2cccc(C(=O)O)c2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1	15931947	OZGRXMGPGLRMBI-ZDLGFXPLSA-N	459.310	5.843	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	20123895	PUVLFWZMQFVAOW-OSPHWJPCSA-N	453.941	5.792	30	50	JKEA	
COc1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	95528641	LLGDKUIHNBVTMB-QFIPXVFZSA-N	479.989	5.191	30	50	JKEA	
CC1(C)OB(c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)OC1(C)C	201629478	VEHKBDZMQJTRFJ-UHFFFAOYSA-N	456.394	7.626	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253530625	ODSSDTBFHAYYMD-HMPDFDEISA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@]43C)[C@@H]12	253607822	HXWLKAXCQLXHML-PDLLPWOTSA-N	472.710	6.062	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	847694	VQFUQRCUHGDMSV-ZBLYBZFDSA-N	475.585	5.407	30	50	JKEA	
O=C(NC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F)SC[C@@H]1Cc2ccccc2O1	2207209	YOZVJHMVAOOEPT-QMMMGPOBSA-N	451.310	5.169	30	50	JKEA	
COc1cc(-c2nc(SCC(=O)c3ccccc3)c(C#N)c3c2CCCC3)cc(OC)c1OC	8738382	AEVJPANPCWANSF-UHFFFAOYSA-N	474.582	5.500	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2	8916896	JKZGECCCUVFLMD-VWLOTQADSA-N	463.364	6.810	30	50	JKEA	
CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1	12401664	KRIYWZLXLGVCKL-HNNXBMFYSA-N	462.040	5.856	30	50	JKEA	
O=C(/C=C/c1ccc(Br)cc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	13590787	WRQUKEGHXPUPAP-MDWZMJQESA-N	464.746	6.507	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	16361113	MTHOHDPJKAYBJV-MRXNPFEDSA-N	461.509	5.267	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)c1C#N	1067721	WLRRVRPPNIRHCM-PKOBYXMFSA-N	489.523	5.608	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(=O)C[C@@H]2c1ccccc1	1444539	GFIPAUMRJJCUET-LJQANCHMSA-N	475.639	5.994	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063226	LJPCENZEOYADGG-RNWIMVQKSA-N	497.566	5.810	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)c1	2553379	FDWSZWVCOGHPTK-ZVHZXABRSA-N	474.424	5.107	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccco2)cc1	9934357	FWYXVYKDNNKXDA-CHJDUVSTSA-N	490.559	6.503	30	50	JKEA	
CCOc1c(I)cc(Br)cc1/C=N\Nc1ccccc1Cl	32465100	IHRUAKPLXFSLIM-OCKHKDLRSA-N	479.543	5.552	30	50	JKEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12	101021468	RACGFZKTFLBFCJ-VLMAXIRDSA-N	456.929	5.213	30	50	JKEA	
CCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC	169818807	CZFVBIJYVFABOJ-UHFFFAOYSA-N	480.982	12.877	30	50	JKEA	
C=C(C)COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1OC	263585346	HQKMRDSJBFVOKZ-SANMLTNESA-N	485.584	5.386	30	50	JKEA	biogenic
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1	781227	PTTMUMPIYPBVOZ-UPCLLVRISA-N	451.563	5.735	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1	846444	MZXFREJXXLBJIF-QFIPXVFZSA-N	472.522	5.096	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2ccccc2F)o1	1136832	JDBOMAZVKJLDCN-IBGZPJMESA-N	468.893	5.773	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1OCC	2731782	NTBQXOLUUYJVLX-BVZFJXPGSA-N	481.614	5.088	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O	2972465	YEKRHTVRVGKHBO-PGMHBOJBSA-N	493.606	6.373	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760449	TYADCZUONSYQFA-JIPXPUAJSA-N	486.568	5.832	30	50	JKEA	
CC(C)CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccco1	20468570	CLVHMNJMWKDFLT-DHRITJCHSA-N	475.408	6.209	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3OC)c(OCC)c2)SC1=S	22257861	MBXCEQLEJUQWDM-HAVVHWLPSA-N	485.627	5.329	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(OC)c(Cl)c2)o1	25694877	DJEDNWKKCSTLLO-XMMPIXPASA-N	469.965	5.776	30	50	JKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95681756	PYSYKOPZHYNYSZ-HWCWNYAQSA-N	452.060	5.489	30	50	JKEA	
CCCCCCCCCNC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)oc1=O	263585317	HHBOXAHEULASAV-FQEVSTJZSA-N	489.609	5.068	30	50	JKEA	biogenic
C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	1772491110	WXCCRMLNFFAMJC-JUMHMJFISA-N	468.766	9.194	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1	861002	IQKSWEVXAVPPOE-WGDIFIGCSA-N	464.487	6.694	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)sc2c1CCCCC2	866729	DRWBTEJWGSWYLE-KDOFPFPSSA-N	491.564	6.059	30	50	JKEA	
CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@](C#N)(c1ccccc1)C2	1123428	NVSXZNDODOVONL-MHZLTWQESA-N	490.581	5.145	30	50	JKEA	
COc1ccc(C(=O)/C=C/C2=C(c3cccs3)Oc3ccccc3[C@@H]2c2ccc(C)cc2)cc1OC	1867321	XVSIGPXYKUATBW-OMCKQGILSA-N	494.612	7.448	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(F)cc2)c1	2531515	JZNLVGZFKBPUNF-DHRITJCHSA-N	486.366	5.436	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2	2795862	DWWYDVCEHIBOHL-OAQYLSRUSA-N	490.394	5.125	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	8836570	KLTYYCFISGDLFK-QFIPXVFZSA-N	483.351	5.484	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	15745602	XYRSYLVKMNSXRU-LGGPFLRQSA-N	452.554	6.006	30	50	JKEA	
C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2csc3c2CCCC3)c1	20159734	NIJFBTJMPJWFDY-CVKSISIWSA-N	488.034	5.235	30	50	JKEA	
CCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/Nc1ccccc1	104156067	YLACYFKAQKHWPB-PNHLSOANSA-N	474.473	5.695	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](C)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253609825	ZFEOXZZUGSBRCR-XMFFWJJMSA-N	451.739	8.063	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	708152	ROJJNUYQKWGMMC-HFJWLAOPSA-N	493.987	5.630	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	718101	ALJFDROAVDRWKD-WGDIFIGCSA-N	496.554	7.078	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1140765	LZOWUIOBRYZYPC-BXKMTCNYSA-N	468.018	6.249	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	2845077	ZIXWZEJLTGVUDZ-CCLHPLFOSA-N	473.569	5.992	30	50	JKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1	8425683	NPDKCCZQXSPBJK-UHFFFAOYSA-N	470.683	5.679	30	50	JKEA	
O=C(C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccccc1)c1ccccc1	13766362	HUDGZYVPSFQFIU-UHFFFAOYSA-N	457.323	6.858	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2)cc1	18123328	DIUKLAVPJZFJAJ-WHLCRQNOSA-N	456.542	5.692	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnc5ccccc35)CC(=O)O4)C2=O)c1OC	218118007	ALDHFARNWNKXLB-DEYGKZMTSA-N	479.488	5.309	30	50	JKEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(-c4ccccc4)o2)CC(=O)O3)C1=O	263586882	ZFXGNDPDLAJJOY-UQEONJGVSA-N	464.473	6.012	30	50	JKEA	biogenic
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525369	QCXNNNINRUAKEF-CFCVDRBUSA-N	470.657	6.375	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1	2998406	RRGKERYMFZIVJT-UHFFFAOYSA-N	489.524	5.701	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	6212223	VPOARTHDQRKUOB-FQEVSTJZSA-N	481.892	5.317	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	8415236	QLRMLMWSUMKFSK-WTYVLRPYSA-N	498.554	5.540	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCCC(=O)c1ccc(F)cc1	8809584	PRHDKNRJVWRYPT-UHFFFAOYSA-N	452.554	7.182	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013657	VKSRYSXIRVMVOM-HRFSGMKKSA-N	470.519	5.965	30	50	JKEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(OC)cc1	12151826	XTJHUMMENCTLFR-UHFFFAOYSA-N	496.942	5.112	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(Cl)cc2)cc1	861415	LMYNVZKFTONLFH-FNZWTVRRSA-N	480.004	5.909	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccc(F)c2)cc1	2844420	SNESJKGIEDORGI-CCLHPLFOSA-N	487.527	5.532	30	50	JKEA	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)c1	2862426	AUYNSQXZHKSQJW-RUZDIDTESA-N	455.485	5.551	30	50	JKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc(OC)c1OC	4003842	LAVDVZBSKFSULU-CHAGWJKLSA-N	474.532	5.831	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(F)(F)F)cc2)cc1	4081910	KPACNFFWOQBDGQ-DWXRJYCRSA-N	480.486	6.573	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416336	UGQLTUPKDMUPQO-GKVSMKOHSA-N	476.548	6.027	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	19770817	LIIWWSCGTQIXCM-AREMUKBSSA-N	475.585	5.094	30	50	JKEA	
CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]4[C@H]3CC[C@@H]2C1	257347586	LTOKGLVQQWOVDK-TYSIXFMNSA-N	474.638	5.875	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@@]12C	257349786	RDNPJRPSJKHSGO-VACDLDBPSA-N	480.755	6.440	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)=C(C)NC2=C1C(=O)CCC2	689635	STRWGZAOMREOPD-JOCHJYFZSA-N	490.909	5.974	30	50	JKEA	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1	710527	OOLIUENMFXLUKH-BOLJVCIBSA-N	467.925	5.061	30	50	JKEA	
COCc1cc(C)nc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1C#N	983468	TUCWTQYRXFSVJE-UHFFFAOYSA-N	489.420	5.025	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc12	2757658	ALNREXGABLYHAY-IADCTJSHSA-N	497.660	6.498	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2	2878592	XLAIRFSSHFYEGT-OAQYLSRUSA-N	493.386	6.342	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	9635830	VYDGABXILLTDJM-HFJWLAOPSA-N	477.626	5.994	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	15836579	XNHJPMJBIHBVDA-QFIPXVFZSA-N	467.472	5.116	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Br)cc3)nc1-c1ccccc1)CCCC2	19840919	AYIQHWSKQGRSNG-UHFFFAOYSA-N	484.401	5.756	30	50	JKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)COCc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1O	33990649	CFIFSLBCJAXYTC-FJLAUVHZSA-N	494.716	6.208	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O	100305875	CLCSYZQBLQDRQU-UHFFFAOYSA-O	463.749	5.328	30	50	JKEA	in-vitro
COc1ccc(Br)cc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2	883298	VJZRJTWLMWDWEL-HSZRJFAPSA-N	482.374	5.169	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1Cl	1049312	COPYHRAGGMRFTI-UHFFFAOYSA-N	452.889	5.534	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	1125668	GXQKYVJYWIGOJX-UHFFFAOYSA-N	462.497	5.101	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	1201935	ZPVBCBQFHTUBQH-KBMIEXCESA-N	461.558	5.017	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1	6458946	APGCNXPMWFMFLP-JOCHJYFZSA-N	494.341	5.249	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccco1	8846343	DPTZNFDKZZJSQT-YKGWIAGDSA-N	468.597	7.069	30	50	JKEA	
Cc1c(CCC(C)C)c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N	9272417	OOFBLDGCKQKQMI-UHFFFAOYSA-N	478.600	5.798	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013578	NJDNLAXXQYLKLL-CCLHPLFOSA-N	486.974	6.479	30	50	JKEA	
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c(Br)cc1OC(C)=O	16267672	XPKZJPRWSFVHLX-WOTIVPMSSA-N	495.782	5.270	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1	16294114	OKHDJAKVJNHPRZ-OAQYLSRUSA-N	455.327	5.195	30	50	JKEA	
CN(/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1	16310145	RQRJFJWVFNUBNW-WGOQTCKBSA-N	488.345	5.952	30	50	JKEA	
COC(=O)C#Cc1ccc(/C=C\c2ccc3ccc(/C=C/c4ccc(C#CC(=O)OC)cc4)cc3c2)cc1	71787031	CORILWMIICKRRA-HEEUSZRZSA-N	496.562	6.230	30	50	JKEA	
COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc2c1OCO2	253528735	OEXWBCUJBIXUNV-UPGHJUBTSA-N	452.591	5.390	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC(=O)[C@@]2(O)C1	254679893	ROOSTVAEMGGCOK-MIJUCXBESA-N	470.694	6.275	30	50	JKEA	
CC(C)(C)C1=CC(=C/C=C2/C=C(C3=S=CC=C3)SC(c3cccs3)=C2)C=C(C(C)(C)C)C1=O	685944271	ANWLAMJZZXPJJE-UHFFFAOYSA-N	490.759	8.378	30	50	JKEA	
C=CCOc1ccc(Cc2nc(-c3ccc(N4CCCCC4)cc3)nn2[C@@H](C)C(F)(F)F)cc1	1875347644	ASIUAEUNYZMUEB-IBGZPJMESA-N	470.539	6.214	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC(C)C	651992	PTNWNLVLZWTYTH-AVRWGWEMSA-N	465.977	5.662	30	50	JKEA	
COc1c(Cl)cc(Cl)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O	997841	XSUCPMUABXFSQS-QFIPXVFZSA-N	459.373	6.165	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	1074868	QTMDZWKJBIFRQX-RUZDIDTESA-N	467.606	5.574	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C2=C1CCCC2=O	1158005	HQSZXYFMESBZBP-UHFFFAOYSA-N	492.959	5.870	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1427268	CTEPMWVLOSITAI-LMKMVOKYSA-N	459.546	5.283	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2727257	XFXYOSXCRBTCPS-MHECFPHRSA-N	469.578	5.217	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C	2757602	ZHJORMNPSIMQCL-PIKZIKFNSA-N	489.612	5.797	30	50	JKEA	
C=CCn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	8387366	DDMDGEHWESDFMT-RWEWTDSWSA-N	471.413	5.740	30	50	JKEA	
COc1ccccc1[C@H]1Nc2ccc(C(=O)c3ccccc3)cc2NC2=C1C(=O)CC(C)(C)C2	9861368	OBXLIYHYKYTAOI-HHHXNRCGSA-N	452.554	6.148	30	50	JKEA	
CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2cccc3ccccc23)C(=O)C1	12402131	XTEVMJJWDAGDOQ-UHFFFAOYSA-N	480.564	5.540	30	50	JKEA	
COc1cc(Br)cc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O	16667330	WEKCDZODDRYMBC-YSMPRRRNSA-N	475.346	5.733	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12	242437518	CEEKKKKVGBEIOA-GANGFKGOSA-N	486.729	5.605	30	50	JKEA	
COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1Br	245241627	LNNSXOLWTFNGOS-UHFFFAOYSA-N	458.168	5.194	30	50	JKEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)c(OC)c1	253412087	PUZMUQIEKZWYPF-NJCFKQHQSA-N	481.504	5.253	30	50	JKEA	biogenic
CC(C)[C@@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](C)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253609823	ZFEOXZZUGSBRCR-VXDGLWNPSA-N	451.739	8.063	30	50	JKEA	
C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@]4(C)CC[C@H]32)C1	1772491111	WXCCRMLNFFAMJC-PHEJKATLSA-N	468.766	9.194	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	808728	PETMOAGLWOVPJD-JRPXNJEYSA-N	498.579	5.999	30	50	JKEA	
N#C[C@@H](c1cccc(Cl)c1)[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	4546954	UGOKGNOHVCNHEW-YADHBBJMSA-N	473.197	7.420	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1	8432439	BLEIHOSZQDGZHM-LGGPFLRQSA-N	455.577	6.651	30	50	JKEA	
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC	8585888	QQVHEQUEHCEAKS-UHFFFAOYSA-N	474.726	9.062	30	50	JKEA	in-vitro
Cc1ccc(-c2cc(=O)c3cc(OCC(=O)Nc4sc5c(c4C#N)CCCC5)ccc3o2)cc1	8717782	MJBXHBDZKVPLOT-UHFFFAOYSA-N	470.550	5.598	30	50	JKEA	
C=CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1	12363602	GWCICAPQLQHTBW-OAQYLSRUSA-N	472.610	5.981	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	16293876	HYABGUXORPUNIP-QHCPKHFHSA-N	495.417	5.700	30	50	JKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc(Cl)c2Cl)o1	19707243	YAYPPIYISMBUEP-UHFFFAOYSA-N	488.367	5.947	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1	100550455	OSTTYVXBISCDIN-KOSHJBKYSA-N	451.950	5.360	30	50	JKEA	
CCCCCCCCCCCCOC(=O)C[n+]1cccc(C(=O)Nc2ccc(Cl)cc2)c1	100857636	WGXZVAQNHAVFPL-UHFFFAOYSA-O	460.038	6.344	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1	1153788	UUWGFTCTMJAXGB-LJQANCHMSA-N	454.935	5.367	30	50	JKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21	2291850	XUCQJWIJQFOUAB-UHFFFAOYSA-N	471.395	6.082	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1c1ccc(Cl)cc1	2971248	OIXWINBOCAQMFM-XMMPIXPASA-N	489.402	6.658	30	50	JKEA	
N#C[C@H](c1cccc(Cl)c1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	4546946	UGOKGNOHVCNHEW-FCHUYYIVSA-N	473.197	7.420	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Br)cc2)cc1	8905503	LTAXAWRJNWCYQA-IBGZPJMESA-N	499.386	5.314	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	9177090	MJWZZGRTXHDYKT-SFHVURJKSA-N	485.359	5.087	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	9186763	MWXGNCPSPFQKTG-QFIPXVFZSA-N	487.512	5.561	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12	14748074	PNIAROCJGLHKFQ-SFHVURJKSA-N	487.604	5.662	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	20561876	LTHNVTNWGAVCSG-FIMBPPNMSA-N	489.568	5.045	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	27532768	JWUBYTGZXDIVCL-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21	31302652	ALMMLSQBERCMRB-NWBJSICCSA-N	477.696	7.717	30	50	JKEA	
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccccc3)CC[C@@H]1N2C(=O)c1ccccc1Cl	239377986	OIYSDAXUGPPGTE-VUYJIWGASA-N	459.997	5.494	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]12C	254399264	SKYIWOGZYIRINV-HAIFGLGISA-N	483.737	6.578	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@H]2c2ccco2)cc1	1132685	QFPIYYUWRBKCSW-NGOKVRLYSA-N	487.527	5.532	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC	2993486	URAGOPIIIIIBDU-HJPURHCSSA-N	467.587	5.080	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C	9370578	LQAHLLGZJKCZAA-XMMPIXPASA-N	476.960	5.609	30	50	JKEA	
COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSc1nc(C)cc(C(F)F)n1	20353469	NTJFOHDCKCRWIE-BRJLIKDPSA-N	479.622	5.154	30	50	JKEA	
COc1ccccc1/C=N\N(C)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	23115331	FFTUOATVDYWPMX-PKAZHMFMSA-N	473.374	6.052	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1cccc(OC)c1	226818296	QCDLDMLZPJDVMX-UHFFFAOYSA-N	493.814	5.286	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(C)cc3)c2c1=O	628704	CNBJANCPELWQCI-UHFFFAOYSA-N	465.575	5.489	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	717480	UPLNYDVMBKHCPY-MZNJEOGPSA-N	451.563	5.735	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	848018	NFXOEKCCTFJGGL-SETSBSEESA-N	493.603	5.843	30	50	JKEA	
C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1[nH]c2ccc(OC)cc2c1CC	1144590	GBPHPNSDENGMLS-UHFFFAOYSA-N	471.586	5.640	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC	1214952	OZDYSMFTQQHNRK-SOKVYYICSA-N	460.961	6.337	30	50	JKEA	
C=CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	2379871	FQWKXSFKFPVPGK-FLWNBWAVSA-N	478.621	6.100	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S	2672509	BOXFFCHPHCLAGJ-DQRAZIAOSA-N	485.074	6.429	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1	2771993	YZZKBLYWFLVETE-RUZDIDTESA-N	475.585	5.663	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4065043	XZTUWZDWXFFOKB-SKCUWOTOSA-N	489.612	5.797	30	50	JKEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)n1	6166352	CEAULKPWMOLQAC-MDZDMXLPSA-N	477.373	5.010	30	50	JKEA	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC)cc1	8426784	KDGLADFQMVHVDZ-HOPLIYESSA-N	497.951	5.233	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@H]3c2ccncc2)c1	16426761	ANYDWTLFGIKHNA-GDJIYFAZSA-N	455.558	5.695	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19881121	HOXDDGUHMYOCCH-YIXXDRMTSA-N	450.538	5.187	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	20123894	PUVLFWZMQFVAOW-MZNJEOGPSA-N	453.941	5.792	30	50	JKEA	
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1	1875387113	PHGKEUOLMGCCSU-HHHXNRCGSA-N	484.575	5.009	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)cc2OC)cc1	666725	RMGPISMGZDWPCV-WINIVTDRSA-N	491.584	5.026	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1	685664	SJZPTPZOLUIATD-QUGAMOGWSA-N	475.932	6.236	30	50	JKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl	985259	FFYOKTNROXJCIK-VWLOTQADSA-N	454.973	6.668	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc([N+](=O)[O-])cc1	1142421	DNWSRQQBUHNRQB-UHFFFAOYSA-N	464.334	5.077	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(OC)cc2)cc1	2543284	CONLUMWXYSUOET-RDRPBHBLSA-N	499.592	5.787	30	50	JKEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O	6227920	AUIQCHWBEAERQW-STZFKDTASA-N	493.968	5.770	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1	8903265	ZQOSDEKWLIFMKX-JOCHJYFZSA-N	491.341	5.192	30	50	JKEA	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	9043387	GQJYPDOXMYJNJU-MHZLTWQESA-N	452.554	6.152	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	19848759	NVBAHXNLPYABFJ-XDHUDOTRSA-N	467.587	5.023	30	50	JKEA	
COc1cccc(/C=C/C(=O)c2c(-c3cccc(Cl)c3)c3cc(Br)ccc3[nH]c2=O)c1	170618932	CRJHYJVZGPBKGC-DHZHZOJOSA-N	494.772	6.516	30	50	JKEA	
COc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3cc(F)ccc3S2(=O)=O)cc1OC	263616803	KQEMGZQUHUTNJX-UHFFFAOYSA-N	467.518	5.109	30	50	JKEA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)o1	886066	SIBDKHKVEUIDAI-UHFFFAOYSA-N	491.540	6.264	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1172850	LCOKWMXTPDTOSZ-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1	1800978	AVHFARHIJVXTTD-CQSZACIVSA-N	498.445	6.011	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	2584941	JMCHGQSKBNVQSB-JVWAILMASA-N	478.957	5.333	30	50	JKEA	
CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OCc1ccccc1	2822821	USWYXNROGKXBCR-YBEGLDIGSA-N	464.406	5.760	30	50	JKEA	
CC1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1	8407189	RKDPORWKJYXGOS-PMERELPUSA-N	495.623	7.294	30	50	JKEA	
CN(/N=C\c1cc(Br)ccc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	16310132	WGHZEOAKBMZFHW-QQXSKIMKSA-N	459.347	5.749	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1	101124538	DVLJZYYHINDVRO-DYTRJAOYSA-N	463.665	6.272	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1	685662	SJZPTPZOLUIATD-WGDIFIGCSA-N	475.932	6.236	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1cccc(C)c1	2860434	TUOGAVVJMCSWOY-GOSISDBHSA-N	493.702	6.088	30	50	JKEA	
CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC	2998114	YLYYDPQJMWJTRI-UHFFFAOYSA-N	487.036	6.928	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2	4082003	RNRGBZHBFSLLLG-UKJJDJLKSA-N	472.588	7.245	30	50	JKEA	
CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2	4082823	XBFJCGNIGDUVKW-UKPGIYTDSA-N	498.623	6.862	30	50	JKEA	
COc1ccccc1[C@@H]1Nc2ccc(C(=O)c3ccccc3)cc2NC2=C1C(=O)CC(C)(C)C2	9861367	OBXLIYHYKYTAOI-MHZLTWQESA-N	452.554	6.148	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1	9934348	JHZVPMIYTYYROO-IIMAJNMQSA-N	482.580	6.014	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	10013518	GNQQKCWKSDJMAS-JOCHJYFZSA-N	473.375	6.375	30	50	JKEA	
Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1	13468295	VRCQYPMRFPIZEW-LGJNPRDNSA-N	469.770	5.526	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1	20351784	ABIAONRBDLIDLI-WWPVKYPJSA-N	493.625	5.242	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1	25781609	CMTJKPBGEKHDGV-OAQYLSRUSA-N	463.311	5.878	30	50	JKEA	
CN(/N=C\c1ccc(F)cc1)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	32496206	HCKLFAVSZBITKD-YUMHPJSZSA-N	461.338	6.183	30	50	JKEA	
CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1O	109411016	PTJOCPZZHYRTDY-HRJIBFCWSA-N	476.642	7.006	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc1	888088751	PQVOCXSRUAIPHG-HHHXNRCGSA-N	485.628	6.767	30	50	JKEA	
COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1	1857799108	OALUHBFCFPHUMC-KAYWLYCHSA-N	490.607	5.738	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC	861246	WRYDWHIBPUMGRL-XGCWNURASA-N	490.987	6.345	30	50	JKEA	
CCCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1	19300459	FGZSTVBADKWXAE-KLCVKJMQSA-N	475.224	5.973	30	50	JKEA	
CCCCCCCCOc1cc(Br)c(Br)cc1OCCCCCCCC	100088974	YEYRWRVHDLPUGQ-UHFFFAOYSA-N	492.336	8.690	30	50	JKEA	
CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253501655	LSIDWNBKDSCZRU-FITGLZNDSA-N	470.738	8.207	30	50	JKEA	
N#C[C@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccc(C(F)(F)F)cc1	1875387038	KUZIWPJIVSWRNQ-SFHVURJKSA-N	465.884	5.318	30	50	JKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21	2597782	LRLWAGMEOHKAPO-UHFFFAOYSA-N	498.048	6.973	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F	2775565	XNDIAJUPNYILCA-BCHFMIIMSA-N	495.616	5.492	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	9472192	OMWZNMAJSMNZAP-OAQYLSRUSA-N	487.314	5.315	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(F)c(Oc3ccccc3)c2)C1=O	9721117	GOWUCWJZRLJAKU-JWGURIENSA-N	461.514	6.162	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1	18276136	CEBSZZPTBSXEMS-HHHXNRCGSA-N	483.637	6.709	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19854126	WXBYEKIDGNAOMG-FNZWTVRRSA-N	453.517	5.221	30	50	JKEA	
O=C1c2ccccc2/C(=N/N=C/C=C/c2ccco2)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1	100644758	YPGSJOGQFHTNIX-CVTREUKUSA-N	458.517	5.982	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)c(Cl)c1	239433407	XQGNXCNTKJGAAO-VTOVKPRRSA-N	492.399	5.092	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(Cl)c1	245313045	ZFVQNKGLXSUZHH-LDLFBNOTSA-N	486.008	5.219	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccccc1Cl	672773	CZQJBDOOEQPNOJ-UHFFFAOYSA-N	464.978	5.581	30	50	JKEA	
CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1144843	PYDAZYIJBUWVQL-NRFANRHFSA-N	457.412	5.066	30	50	JKEA	
O=C(Nc1csnc1-c1c(Cl)cccc1Cl)O/N=C/c1c(Cl)cccc1Cl	2581895	LZACBVQXZLISMB-QPJQQBGISA-N	461.157	7.006	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757825	PIHPOYKBHVBJPV-NIYFSFCBSA-N	461.989	6.187	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	9333911	GMFMEWOPWUVYMB-AREMUKBSSA-N	492.660	5.611	30	50	JKEA	
CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2[C@@H]1c1cccnc1	12384912	XLFANSUNKUGQQY-QGZVFWFLSA-N	458.370	5.684	30	50	JKEA	
O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	15219115	KFRKRECSIYXARE-HYARGMPZSA-N	451.291	5.120	30	50	JKEA	in-vitro
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	19832196	IIKWPVBIIQPWRD-DFBJGRDBSA-N	476.529	5.005	30	50	JKEA	
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1COc1ccccc1Br	19840962	NLVBJMNJLIFLPX-UHFFFAOYSA-N	464.363	5.431	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)c1	25783307	HPXVLFLGMDUFPP-LQKURTRISA-N	457.530	5.827	30	50	JKEA	
N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccc(Cl)cc3C=C[C@H]21	229912382	OLKUMVBPVIOVHQ-GVAUOCQISA-N	480.911	5.532	30	50	JKEA	
C[C@H]1CCC[C@@H](C)N1C(=O)C[C@@](C#N)(CC(=O)N1[C@H](C)CCC[C@H]1C)c1nc2ccccc2s1	239415396	UJCLWBBFSZLZRJ-KPERKHQZSA-N	480.678	5.417	30	50	JKEA	
Cc1cccc(CN2CCC(/N=C(/O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)c1	328579057	LZIUEQAGWKJAKQ-UHFFFAOYSA-N	470.569	5.157	30	50	JKEA	
COc1ccc(/C=C/C(=O)[C@H]2CCC[C@@H](C(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC	585662385	XMVTVEIUXFTDHJ-KNJKNTCLSA-N	464.558	5.392	30	50	JKEA	in-vitro
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	2542956	FKGLQJXVLCIEKZ-VUTHCHCSSA-N	495.560	5.446	30	50	JKEA	
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F	6827619	UWEYRJFJVCLAGH-UHFFFAOYSA-N	462.074	5.513	30	50	JKEA	in-man
CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O	8448977	LODWRZJFGWKLMU-UHFFFAOYSA-N	485.624	7.718	30	50	JKEA	
O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1	9076166	JCLXJBFAAREIGF-DCBAJMHUSA-N	483.515	5.307	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCCC2	12428489	IRRYBBZTZWNSRV-QGZVFWFLSA-N	485.436	6.723	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1	20080135	WGFZBCARVAHEBQ-HSZRJFAPSA-N	470.635	5.011	30	50	JKEA	
O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)CCC/C1=C\c1ccc(-c2ccccc2Cl)o1	33344420	VIHFKEGGVNPACV-JQNBNMKOSA-N	475.371	8.733	30	50	JKEA	
CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N	226840604	KVNCIODQLNZVJQ-OYUWMTPXSA-N	493.950	5.550	30	50	JKEA	
O=[S@@+](O)(C/N=C(/NC(=S)Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1	334159002	XJLPLUDMEIKZTD-UHFFFAOYSA-P	489.440	5.171	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	2508717	XBEZRRGNWTTYNH-JCMHNJIXSA-N	479.602	5.854	30	50	JKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccccc1	2543066	QUGHKIPDUCOKCG-ZMOGYAJESA-N	472.339	5.128	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2scc(-c3ccc(C)o3)c2c1=O	2889473	UMWQYQYRZFEMRT-UHFFFAOYSA-N	450.585	5.804	30	50	JKEA	
CCCOc1c(Br)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OCC	2996471	YXHRQOLJCZEAOK-BRJLIKDPSA-N	490.423	5.169	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc23)cc1OC	8814339	LHHNRLSOOIIINH-RBSBEOHCSA-N	465.553	6.165	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	9272037	HAOCXVLGPMOIOB-QHCPKHFHSA-N	463.917	5.357	30	50	JKEA	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F	16771400	FUXWSEUPHKCISH-NMKIMWHLSA-N	469.488	5.870	30	50	JKEA	
O=C(N[C@H](c1ccccc1F)[C@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F	25694368	NGVGKVUGCWNYSO-HJFWAPJYSA-N	476.473	6.575	30	50	JKEA	
CCCCCOc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	101728954	XGEQVHNQDIDJAT-XMMPIXPASA-N	454.607	6.115	30	50	JKEA	
C=C(C)COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1OC	409414134	OTXWOWROHCAINN-AREMUKBSSA-N	485.584	6.035	30	50	JKEA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/C=C/C(O)(CC)CC)C[C@H](O)C[C@H]1O	669679129	LVLLALCJVJNGQQ-YRKUCTHESA-N	454.695	6.427	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	709551	HHNXCEHQFRCPMZ-SOKVYYICSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1Cl	710513	DSLMMZHSMRLMPU-LAJDHHRJSA-N	488.343	5.406	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	718099	ALJFDROAVDRWKD-QLXKLKPCSA-N	496.554	7.078	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1	1204039	IOWSXICVWIFAJC-HFJWLAOPSA-N	496.003	5.670	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	2771945	JYAOIVVCGRSAFZ-HFJWLAOPSA-N	479.548	5.158	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc12	2775372	DLIHXJVNVQFYOR-BTYSJIOQSA-N	481.592	5.781	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)sc1C	9070546	PXCXQEBNDCNTOP-SFHVURJKSA-N	487.350	5.444	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1	19808413	DXDCHIUNAVRRNW-UHFFFAOYSA-N	487.651	6.486	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1c(F)c(F)c(F)c(F)c1F	19850880	CIMYHJURTQPFIY-UHFFFAOYSA-N	475.417	5.364	30	50	JKEA	
C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2	19890677	ABXSWNYVQUMXKK-UHFFFAOYSA-N	496.003	5.122	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1	27547553	FDHYUZQNPVQMSV-QFIPXVFZSA-N	455.480	5.343	30	50	JKEA	
C[C@@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1	29045458	WTERNLDOAPYGJD-GOSISDBHSA-N	473.398	5.280	30	50	JKEA	in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1OC	883339	WYNCTHVMQVRNRF-WRONEBCDSA-N	483.568	5.642	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cccc(F)c2)cc1	1201726	AZQRADFHUDGCHG-RNWIMVQKSA-N	497.566	5.939	30	50	JKEA	
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1	1637402	WDNBQWUICPGYTC-UHFFFAOYSA-N	470.638	6.483	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCC	2923063	BDTSOMZMDIZDGL-IDISGSTGSA-N	475.585	5.027	30	50	JKEA	
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)o3)sc2c1	8739339	CLIUGXDSGOVAFV-QFIPXVFZSA-N	490.537	5.306	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OC)cc2)cc1	19770324	JDUFVDKZZUVZIG-RUZDIDTESA-N	461.558	5.051	30	50	JKEA	
Cc1ccccc1NC(=O)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12	20418869	CLFUFANJUAUJNW-OKCVXOCRSA-N	467.569	7.202	30	50	JKEA	
OC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681672	SZUDACTYWYPFLY-OWOJBTEDSA-N	476.126	5.544	30	50	JKEA	in-vitro
O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253414049	WICOVJYJTLNBNN-CFKHXJFWSA-N	478.456	5.702	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253501990	SLJTWDNVZKIDAU-ZSTGNPMUSA-N	454.695	7.298	30	50	JKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O	263585859	NHVWIRPMYWXPCU-UMUMUWHJSA-N	464.420	5.354	30	50	JKEA	biogenic
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c2c1	2738019	RNFZGNSIVLGKQJ-UHFFFAOYSA-N	479.649	7.788	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	2747799	FGPZBZHGSQCPEN-HHHXNRCGSA-N	494.031	6.375	30	50	JKEA	
CCCCCCCc1ccc(-c2nnc(-c3ccc(C4CCC(CCCCC)CC4)cc3)o2)cc1	8398213	CINSIBIOHLDAFM-UHFFFAOYSA-N	472.717	9.771	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3Cl)c(OCC)c2)SC1=S	8952369	SXAMMXFUSFFKMC-QNGOZBTKSA-N	476.019	5.584	30	50	JKEA	
CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(C=O)cc2[N+](=O)[O-])cc1	60291362	GOBXXSMKFPJVEM-NVQSTNCTSA-N	494.680	9.350	30	50	JKEA	
O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	100766401	KFRKRECSIYXARE-HMAPJEAMSA-N	451.291	5.120	30	50	JKEA	in-vitro
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2	710641	INSVBKASFRTAHE-GKVSMKOHSA-N	463.350	6.568	30	50	JKEA	
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=S)n3nc(C)cc3C)n2)cc1	994781	NUZJAYGNSHHASF-UHFFFAOYSA-N	460.584	5.670	30	50	JKEA	
CC(=O)Oc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1	1322928	QDDJSEAYBYPIGH-MUUNZHRXSA-N	480.564	6.069	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2scc(-c3ccccc3)c2c1=O	1896150	HPQRIAFLFYIVHO-UHFFFAOYSA-N	461.612	5.659	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Br)cc2)o1	2497291	ORLQBRGJZXFLQP-NDEPHWFRSA-N	498.420	8.172	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2927141	VLJFJZOVYAGSAC-FQRUVTKNSA-N	461.989	6.187	30	50	JKEA	
CCCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1	8445114	PJBRAPMNULBSBF-WKRVVKTRSA-N	496.607	6.405	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	9236744	XDCSHQIUBBDWNZ-OAQYLSRUSA-N	490.581	5.535	30	50	JKEA	
CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@@H](c3cccs3)C4)ccc21	16286211	RNACEWABAZNADP-VKGTZQKMSA-N	496.632	6.411	30	50	JKEA	
CCCOc1ccccc1/N=C(\NC(=O)Nc1ccc(Cl)cc1)Nc1nc(C)cc(C)n1	17526990	RXJHIMCADRJSSR-UHFFFAOYSA-N	452.946	5.457	30	50	JKEA	
CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1	20617945	NURGHRWQFZZLMF-KXEZBXAJSA-N	468.354	5.020	30	50	JKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(Cl)cc2)cc1Br	25586287	UMUIRTPORNYSBT-UKTHLTGXSA-N	493.788	6.860	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	34783020	GYYVLJASWVPZMX-FDFHNCONSA-N	460.375	5.591	30	50	JKEA	
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(Br)cc21	100166871	ITVGRPGDCPNGHZ-UHFFFAOYSA-N	469.551	10.217	30	50	JKEA	in-vitro
COc1ccc(Br)cc1/C=N/c1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1	100290975	PEUAEXPZEIWZIS-AFUMVMLFSA-N	488.403	5.901	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(Br)c1	714501	CSKWABNRKVKVEW-UHFFFAOYSA-N	497.340	5.643	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	1143571	MHERHELCSBWTSX-HSZRJFAPSA-N	497.378	5.874	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc(Cl)c2)s1	1154066	MXDWAPTXFLNFDU-IBGZPJMESA-N	469.950	5.070	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F	2776099	DYULDBTVRKHHRN-DFBJGRDBSA-N	465.590	5.484	30	50	JKEA	
C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC	2854035	SXDNXKSVNLNHTJ-SANMLTNESA-N	485.511	5.293	30	50	JKEA	
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O	8101161	AHLBNYSZXLDEJQ-NFGXINMFSA-N	495.745	6.882	30	50	JKEA	in-vitro
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)s2)c1	9246584	LPLIEVJQPPVUTM-CCLHPLFOSA-N	495.641	5.395	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	9370777	MJKWKUSGCYSRKK-LJQANCHMSA-N	467.978	5.580	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccccc5)o3)CC(=O)O4)C2=O)cc1	217739357	KMDAFTLMHYUFSJ-BABSMXRMSA-N	464.473	6.012	30	50	JKEA	biogenic
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1cccs1	1429601	FFYVNNYUDYOMCO-KRWDZBQOSA-N	464.656	6.504	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2993904	SOTPHDAWMWIEOH-SBUREZEXSA-N	498.626	5.314	30	50	JKEA	
Cc1ccc(S(=O)(=O)CCSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1	6244773	KEBCUQYYVUGVAC-UHFFFAOYSA-N	468.547	5.575	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1COc1ccc(NC(C)=O)cc1	9065284	WLBVWRTYTKULSC-VIZOYTHASA-N	467.521	5.988	30	50	JKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)Nc2ccccc2)c1C#N	15239952	QQUWEVFSZFVXFF-UHFFFAOYSA-N	451.551	6.027	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	100857304	RYYMMJSZWQMHMH-INIZCTEOSA-N	456.842	5.675	30	50	JKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	245294913	BZSOAWFXTYYUTG-JMDODURXSA-N	466.512	5.149	30	50	JKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	261490707	SWKQXKCKMLECFJ-FCCRJMCYSA-N	456.755	8.391	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	668445	LIHYSKAJVRXUJX-PIIWDFAUSA-N	495.579	5.099	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1	797779	SQMATEZEVYXOLH-VWLOTQADSA-N	485.511	5.155	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	861227	SUQWTUNJJNSLTP-UFHPHHKVSA-N	464.565	5.229	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	1127672	UUSCNVCIQFSILI-BVZFJXPGSA-N	479.667	6.317	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1)c1cccc(Br)c1	2506378	XXDWHVIOAQGZDP-ZMOGYAJESA-N	472.339	5.128	30	50	JKEA	
C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC	2850839	RIJVQURXNHWBHH-UHFFFAOYSA-N	475.039	5.290	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl	2861937	YEZCFZZTQRVOAL-NRFANRHFSA-N	483.037	5.610	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1F	8767350	ZUEHWFYEBDURQO-HXUWFJFHSA-N	470.294	5.268	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3cccc(Br)c3)c2C#N)cc1	8809603	KGKJXVRPVYIYNH-UHFFFAOYSA-N	487.422	7.351	30	50	JKEA	
CCCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1	8997150	RLOZEWQURAXNON-ACSYHNTCSA-N	454.570	6.464	30	50	JKEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	12342927	MHZMNJZWAJXWCN-HLMFOPADSA-N	469.501	6.166	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1	15836220	CBRUDSWQAKYXQI-QFIPXVFZSA-N	456.464	5.321	30	50	JKEA	
CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	19851678	VRSSUHAGXZHMFG-UHFFFAOYSA-N	486.052	6.501	30	50	JKEA	
CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(OCCc4ccc5c(c4)CCO5)cc2)CC(=O)O3)C1=O	217731167	XTNWOWZDYYBJBG-QHCPKHFHSA-N	482.532	5.553	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	1848443805	VATQYYFSJMNJAL-FMQZKRLLSA-N	482.749	7.775	30	50	JKEA	
Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1	872096	CNDWHZXIJRHFSW-UHFFFAOYSA-N	457.618	5.927	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2506447	RLWWQOPBYRXIOI-DHRITJCHSA-N	457.914	5.027	30	50	JKEA	
C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F	2510496	JCOXSMASBJWQRG-UHFFFAOYSA-N	481.931	5.479	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	4619667	CTEPMWVLOSITAI-PUAOIOHZSA-N	459.546	5.283	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)cc2OC)CC1	11788576	FGASAEXBYQUQTF-UHFFFAOYSA-N	499.080	5.807	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccccc1	12402390	LKHOVFSHODHKJC-HXUWFJFHSA-N	458.627	6.442	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	25783242	SCASAAVSKZRAES-DFHRPNOPSA-N	495.648	6.112	30	50	JKEA	
COc1cc2c3c(c1)/C(=N\Nc1nc(-c4ccc([N+](=O)[O-])cc4)cs1)C(=O)N3C(C)(C)C=C2C	1857526108	LVWUJFGBDGYFAC-LHLOQNFPSA-N	475.530	5.085	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(Cl)c1	647979	YNSQPHWOCNCFRS-LYZGTLIUSA-N	456.973	6.569	30	50	JKEA	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1	1117904	RJUKOOWSLHKEOV-NOZRDPDXSA-N	473.500	5.375	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	2775309	VPDZIEPLPHDLPN-IBVKSMDESA-N	479.020	5.721	30	50	JKEA	
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O	6040345	NXAZWYWJZDFISF-KXGBKNTBSA-N	484.677	6.551	30	50	JKEA	biogenic,in-vitro
Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c2c(-c3ccc4c(c3)OCO4)noc2n1	13641266	LWINYZMOSDMBEP-UHFFFAOYSA-N	472.526	5.381	30	50	JKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	18129881	CAVDXMPPWTYTTQ-OAQYLSRUSA-N	467.660	5.725	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)cc1	18181972	RMBIKHSYPXKBPM-OLILMLBXSA-N	471.000	6.959	30	50	JKEA	
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	59660502	QAKXLTNAJLFSQC-UHFFFAOYSA-N	452.808	10.712	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc(C)c1)C(Cl)(Cl)Cl	97950736	FAWAAIYXJVWPRJ-HSZRJFAPSA-N	477.948	8.311	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1	253406498	IZSXGEXRQHIGRW-VWLOTQADSA-N	472.581	6.804	30	50	JKEA	biogenic
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1456963	IHEAMWFNSHEPHK-NFQMXDRXSA-N	482.536	5.377	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccsc1	2788586	AKRXFAMEACULNS-DFBJGRDBSA-N	481.614	5.087	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1C(F)(F)F	6190395	MKRRBGUUUQKDML-UHFFFAOYSA-N	481.421	6.389	30	50	JKEA	
CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1	8397239	RRSKMSANYZGFTF-MOSHPQCFSA-N	464.499	5.432	30	50	JKEA	aggregator
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C	8440830	HZXFNGIEHLHJOJ-RUZDIDTESA-N	465.977	5.677	30	50	JKEA	
C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S	9273868	QDPCVKHQIXMIGW-XDJHFCHBSA-N	465.625	5.246	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(Cl)cc1	9319556	OIVHRCSQXFRAKW-MUUNZHRXSA-N	471.000	6.726	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	12416345	KCWKOCBFUFAVRI-HFJWLAOPSA-N	488.584	5.896	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccncc2)cc1	19761006	ZNSRYKOOOBMWBH-JIPXPUAJSA-N	472.585	5.328	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	33833363	KPKYWYZPIVAHKU-YZVSHBSASA-N	482.705	6.745	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	253498101	KESBUZBXJMXUNA-BYCVVXJESA-N	495.704	5.785	30	50	JKEA	
N#Cc1ccc([C@@H](NS(=O)(=O)c2cc3c(cc2Cl)OCCCO3)c2ccc(Cl)cc2)cc1	1875343736	SQSDIBVOVPHQPH-HSZRJFAPSA-N	489.380	5.094	30	50	JKEA	
Cc1cc(C#N)ccc1Oc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H](C)CO)cc1	1875362026	MRXQKPICPYWUBT-SFHVURJKSA-N	479.374	5.445	30	50	JKEA	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	17265117	HTYLLRXUMGOQFV-ZLTSFNHYSA-N	480.822	8.369	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547091	CDDLSPCRYBWBGS-HRFSGMKKSA-N	486.974	6.479	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)SCCO[P@@](=O)(O)OCC[N+](C)(C)C	85564300	BDPQVGIMLZYZQA-UHFFFAOYSA-O	482.688	6.567	30	50	JKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	100696240	CXMXFZPHPMZXRN-IEBWSBKVSA-N	491.953	5.277	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)C[C@H]32)C1	1857666629	QTCHKJHHOXJVTN-KSXQLWHASA-N	463.574	6.052	30	50	JKEA	
CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccc(C(C)(C)C)cc3)N(C)C)o2)CC1	1857800058	ZRXVDIFYTXOCAV-YNJPUODISA-N	450.671	7.023	30	50	JKEA	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1	623260	PJYTXSDQIZLVCA-LJQANCHMSA-N	452.963	5.877	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C	631299	FSOGHOVFSTYBNP-IBGZPJMESA-N	496.972	5.373	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1003424	DKBIUUGVAZOSRV-WINIVTDRSA-N	487.943	6.169	30	50	JKEA	
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1144840	PYDAZYIJBUWVQL-OAQYLSRUSA-N	457.412	5.066	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	8439408	URPXWRXKIAHVLI-SANMLTNESA-N	475.585	5.312	30	50	JKEA	
CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9014872	HJNQGBJJINYZNF-JOCHJYFZSA-N	476.872	5.234	30	50	JKEA	
CCOC(=O)c1ccc(NC(=S)N(CCCNC2=CC(=O)CC(C)(C)C2)C2CCCCC2)cc1	9601496	BJYJYTLWVWODCC-UHFFFAOYSA-N	485.694	5.448	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	19772360	YOIFMLFYOVWMCB-YCRPNKLZSA-N	463.496	5.032	30	50	JKEA	biogenic
c1ccc2c(c1)-c1ccccc1C2(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	31334026	LCSAOPVSVLGDLE-WMPKNSHKSA-N	462.545	5.605	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c1OC	217971875	RZLDZUXPJKURBQ-SJJOQSKNSA-N	478.884	5.120	30	50	JKEA	biogenic
O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)c(Br)c1)C1=C(CCCC1=O)O2	683779	BKTKJOFKSOKQDJ-UHFFFAOYSA-N	497.360	6.295	30	50	JKEA	
C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3OCC)c(C(F)(F)F)oc2c1	1910638	SCEGZNRRRKUCBL-UHFFFAOYSA-N	450.365	5.704	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCC2	2879435	BYBUNSYQUXCPRE-AEFFLSMTSA-N	457.481	5.218	30	50	JKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC	4064924	CNPWALFYVSZFHD-URAOTHONSA-N	484.596	6.472	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	8753353	MXDHTBCFGBWXEL-ONOMSOESSA-N	452.554	6.006	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1cccc(Cl)c1Cl	12402375	DOBJQNBKAQFDHM-INIZCTEOSA-N	499.463	6.969	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12447671	WXRKRMYGHYULHA-NIYFSFCBSA-N	472.585	6.196	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@]34O[C@@H]3C[C@]3(C)[C@@H](CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1	257356523	ISNIOROLAGBPRX-BJEKWKDOSA-N	470.694	6.228	30	50	JKEA	
CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)o2)CC1	1857799957	QMBVAUACVCHXHO-AAMMUFPOSA-N	492.708	6.793	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	709406	WKPWMNRDRWUPQB-HAWMADMCSA-N	489.915	5.956	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1178135	SLUYCPRINZRGES-PZGXJGMVSA-N	495.598	5.892	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2784323	ZMPXKDDDPQKLDF-MUAVYFROSA-N	495.575	5.376	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)c(Cl)c1	6458862	KXWUKYHWLDWPND-FQEVSTJZSA-N	490.339	5.363	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(OC)cc2)cc1	8984669	WUGHYKSKXYVKBY-KCWXNJEJSA-N	468.553	5.624	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9329543	CASFSKVSVAMTRV-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)CC1	14535515	ARYWGHKCXZPEAW-HHHXNRCGSA-N	498.671	5.226	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2cc(C)ccc2C)SC1=S	15857169	ZGRIRTUSBUWUOT-CJLVFECKSA-N	469.628	5.547	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	19805418	POBPEYKRVDDYQW-RBTNQOKQSA-N	487.596	5.638	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	20123892	PUVLFWZMQFVAOW-XDHUDOTRSA-N	453.941	5.792	30	50	JKEA	
O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1)c1ccc(Cl)cc1	20457936	JZQHAPBZYFFAEK-WYMPLXKRSA-N	497.773	5.133	30	50	JKEA	
CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1	100119206	HBGODBLWTIDUFW-VDZPOYGUSA-N	489.597	5.649	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	100723507	XVKXYIHDBVFTHY-UHFFFAOYSA-N	488.738	7.930	30	50	JKEA	
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O	100986882	PAHROBRUUHXZQS-DNYAEFPPSA-N	496.491	5.245	30	50	JKEA	
CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@@H]2C1	252515392	JLMPXCWQQNZUJX-XWCSUFSUSA-N	454.570	6.292	30	50	JKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@@H]4CC[C@@]23C)OCCO6)cc1	257349473	OJMNATGGORNTTE-VIFADCPISA-N	488.690	5.855	30	50	JKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)cc1	263585220	GLYGFTUZKMKLQM-FKYOTISTSA-N	477.472	5.079	30	50	JKEA	biogenic
O=c1c2ccccc2nc2c3ccccc3c(N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)nn12	334160690	JXMCOJZHVLGBBI-RWPZCVJISA-N	465.900	5.755	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1	716164	BFZOVCZRFFYFCV-VWLOTQADSA-N	496.003	5.705	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1	1213015	LILXGZRURPDBBC-MYUZEXMDSA-N	475.585	5.584	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1	2191619	LSBFOOZUDHRWIT-HSZRJFAPSA-N	472.368	5.584	30	50	JKEA	
N#C[C@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	2549044	QOGYSOYZVWRIPP-CLJLJLNGSA-N	488.812	7.920	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	2923274	BPRKNVXZKTXDAZ-CJAUYULYSA-N	481.976	5.369	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C(C)(C)C)s1	8405655	AFSIGRSBAYPHPW-JOCHJYFZSA-N	495.601	5.298	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	9270539	NIXQQPYSJVDJGW-HHHXNRCGSA-N	491.547	5.143	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1cc(C)ccc1OC(=O)c1ccccc1Br	9272691	DHCOGXHASNLBCL-OUKQBFOZSA-N	451.316	5.881	30	50	JKEA	
COc1cccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c1	9861370	UGSVTVNAWDDTTM-HHHXNRCGSA-N	452.554	6.148	30	50	JKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1	12413082	ZBYDCQLRHRMWPK-DGUDUIIESA-N	489.568	5.598	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc(Cl)c1O	16426718	HNOQQALMXJTCNH-AVRWGWEMSA-N	496.003	5.541	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	19880993	KUQWWJYTNKBYGY-MZNJEOGPSA-N	481.976	5.367	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	20568789	CSFFIJWOTPSTLA-UQBPGWFLSA-N	467.968	6.040	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	100871345	ZPUDENWDZVXBGA-CLCOLTQESA-N	475.683	7.101	30	50	JKEA	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1	1117909	RJUKOOWSLHKEOV-ILBGXUMGSA-N	473.500	5.375	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1cccs1	1117969	DYJXXSQJLIDGLD-DEOSSOPVSA-N	471.534	5.699	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c(OC)c1	1429754	NAGDWUUBQBSHGK-FQEVSTJZSA-N	490.625	5.824	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1	2758197	QKYBTVQKLHFLMM-JIPXPUAJSA-N	475.585	5.409	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	2772098	JVDDQTQUUNKEPX-AOMKIAJQSA-N	491.531	5.318	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2	5928501	SYSWQISJUDEFCR-JOCHJYFZSA-N	470.635	6.168	30	50	JKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2	19774890	ZINKTPLZHCGHAU-XMMPIXPASA-N	496.401	5.212	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	97950793	CWIBVKVLHSKXFR-LJQANCHMSA-N	451.822	5.838	30	50	JKEA	
C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4cccc(Cl)c4)N=C3C)o2)ccc1Cl	100540897	ZNTVTPBOSJQQNE-XSFVSMFZSA-N	481.335	6.402	30	50	JKEA	
O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2cccc(Cl)c2)CC1	328579022	INMFJSHNRNHCCO-UHFFFAOYSA-N	490.987	5.502	30	50	JKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2ccc(OC)cc2OC)C4=O)cc1	1848442571	AXMWDOBXSPCXKL-FMCGGJTJSA-N	486.476	5.369	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC	629327	WPTFVXPMUQKZKS-OSPHWJPCSA-N	451.950	5.273	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccsc1	781673	ZNCPFHINWXHHQM-BVZFJXPGSA-N	463.599	5.604	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	864947	HZTMOOIROYRQCY-RUZDIDTESA-N	473.370	6.266	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc1	1070105	FMEGASAEILKYTA-UHFFFAOYSA-N	458.568	5.483	30	50	JKEA	
CCCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC	2757182	QDJVGAXSOPDSBI-AREMUKBSSA-N	472.610	5.687	30	50	JKEA	
Clc1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1	8442800	LNLXKFAKNCBXGZ-OGLMXYFKSA-N	481.947	6.718	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OCc1ccccc1	9380259	WJAQIFXSSWTOGA-HHHXNRCGSA-N	491.547	5.143	30	50	JKEA	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1	16114962	SPIGPDWRRRKOKS-BPDXMKQKSA-N	487.368	5.204	30	50	JKEA	
CCc1c(C)sc(/N=C/c2ccc(OCc3ccccc3)cc2)c1C(=O)NC1CCCCC1	20191373	DXHHXSCCFSRXBO-RDRPBHBLSA-N	460.643	7.011	30	50	JKEA	
CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1	38402511	SYWBVIDFQNSQIA-UHFFFAOYSA-N	475.607	5.534	30	50	JKEA	
Cc1c(CCC(C)C)c(N2CCN(CCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	54290480	JISIHDDHXISVSM-UHFFFAOYSA-N	465.645	5.621	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	62238214	VHQQPFLOGSTQPC-UHFFFAOYSA-N	492.961	13.900	30	50	JKEA	biogenic
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc(C)c1)C(Cl)(Cl)Cl	97950735	FAWAAIYXJVWPRJ-QHCPKHFHSA-N	477.948	8.311	30	50	JKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3)C5=O)c(O)nc2c1	253623624	BSKBLMFVTCVOMR-YRJNPLERSA-N	465.461	5.006	30	50	JKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(NC(=NCCOc3ccccc3)c3ccccc3)s2)cc1	2050025082	RWPFIXCRLZSFCO-UHFFFAOYSA-N	493.607	7.554	30	50	JKEA	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1	623253	PJYTXSDQIZLVCA-IBGZPJMESA-N	452.963	5.877	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	861194	XAHLYGIIWVMYDA-BTYIYWSLSA-N	464.389	5.320	30	50	JKEA	biogenic
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1201283	KUDZQGZJKLUFQX-HOYKHHGWSA-N	480.948	5.561	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	4075412	WCCZDNFNGKQHDG-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	8985309	VPUNYVFZTVUNLI-SANMLTNESA-N	495.616	5.491	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(Cl)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC	9144543	BUKYYLFNONPGMK-QNGOZBTKSA-N	490.046	5.756	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	9805069	ITYYCNUNQXVOOZ-IQGLISFBSA-N	481.614	5.413	30	50	JKEA	
C=CCOc1ccc(/C=C2\C(=N)N3N=C([C@@H](CC)c4ccccc4)SC3=NC2=O)cc1OC	16265992	OSFUSVYBKZCNFT-JVXBEZEPSA-N	460.559	5.073	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1c[nH]c2ccccc12	18322587	SMLFIUCOHLDJME-NDEPHWFRSA-N	461.565	6.625	30	50	JKEA	biogenic
CCCCCCCCCCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]21	64859035	ZJZPELRZWMRYGW-YZRKUJAWSA-N	467.782	8.857	30	50	JKEA	in-vitro
CC/N=C1\S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C(=O)N1CC	225438543	GLCNMGWDVKIWIA-PZFZXBCHSA-N	498.446	5.795	30	50	JKEA	
CCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	252461081	KIXWKGKZSPFKJN-KZYGZLQASA-N	467.718	5.210	30	50	JKEA	biogenic
C1=CC2=N[C@@]3(c4ccccc4)C[C@H](c4ccccc4)C=C(c4ccccc4)N3C2=CC1=Nc1ccccc1	252679916	SXLNDPHCVCMBHL-CVYDZTKKSA-N	489.622	8.051	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253501979	SLJTWDNVZKIDAU-FBWIMDFRSA-N	454.695	7.298	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1	648730	RKVXDYWYGUAYAK-VWLOTQADSA-N	483.992	5.988	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1	1129919	TUPBOUDSVWWTOV-GYCJOSAFSA-N	451.950	5.780	30	50	JKEA	
CCCCN1C2=C(C(=O)CCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O	2826317	YIQNPDCRFHSHIU-JOCHJYFZSA-N	452.381	6.807	30	50	JKEA	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1C	2884353	KQININBTULLFPN-UHFFFAOYSA-N	453.951	5.076	30	50	JKEA	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1S[C@@H](CC)C(=O)Nc1ccccc1	9302490	XVMVYRVYQKCFAI-QFIPXVFZSA-N	466.607	5.260	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1cccc(Cl)c1	12402382	RIKASQCFCPYGCU-LJQANCHMSA-N	479.045	6.706	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	15799721	YYXFFVPEJWVREE-JOCHJYFZSA-N	488.569	5.447	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	16701286	GJTIFFGZAIVFIR-QFIPXVFZSA-N	489.399	5.007	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	19203128	MPDGHEJMBKOTSU-FAMZVUQSSA-N	470.694	6.413	30	50	JKEA	endogenous,world
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(Oc2ccccc2)c1	19831394	DMLKDQFVGGTHFZ-SIBVEZHUSA-N	471.578	6.075	30	50	JKEA	
C[C@H]1CC(C)(C)N(C)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21	226074654	GGQUTJJFSPKXBB-KRWDZBQOSA-N	460.662	6.382	30	50	JKEA	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n21	239038539	DJYHQUPQCQXQSB-MUUNZHRXSA-N	496.632	5.109	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	239338847	LHVOTBCQBLBMAB-CUKXKKFNSA-N	482.705	6.709	30	50	JKEA	biogenic,in-vitro
CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)SC1=Nc1ccc(N2CCCCC2)cc1	252642369	ZLJWXFWLWYBIMA-QFQBBHSUSA-N	479.646	6.097	30	50	JKEA	
C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	1857525149	YYWAAMFXRSFWRH-KZKGJDTDSA-N	454.739	8.804	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C#N)C(=O)N2CCCCC2)cc1OC	624403	DJDJSRZITWQFQP-OALUTQOASA-N	489.399	5.519	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1	812878	KFKSXBDXVHNGBS-XDBZFTIUSA-N	464.521	5.781	30	50	JKEA	biogenic
C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCCC3	1113215	ZCPWJZITSYKAQP-UHFFFAOYSA-N	490.050	5.306	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC	2758252	VNRZVQQFZUDSMH-PPHZAIPVSA-N	491.584	5.027	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C	8838038	GOBIJYHLFXPBLN-SANMLTNESA-N	470.569	5.656	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc(C)c(C)s1	9275747	XMKNBLMUQGYCBR-LJQANCHMSA-N	454.935	5.205	30	50	JKEA	
N#Cc1ccc(O/C(=N/C2(C(Cl)(Cl)Cl)Oc3ccccc3O2)C(F)(F)F)cc1	17729745	FJHANAOBWPERCL-AFUMVMLFSA-N	451.615	5.393	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)NC1=O	22229150	HZNBWZVZRMWGOA-WQRHYEAKSA-N	466.411	5.669	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950681	OXWSPVCYGLVJJT-MRXNPFEDSA-N	454.851	5.155	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	97950685	OSLVCRTWIGCRRM-QGZVFWFLSA-N	452.879	5.763	30	50	JKEA	
NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100101772	CVTWASMMVSOPEW-UHFFFAOYSA-N	477.158	5.735	30	50	JKEA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	169617380	MLPGAKGZEUFMJF-AXDNEVSASA-N	468.510	5.323	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c2ccccc21	253412164	QBNVVRYVRKNEJF-YGEAHLNXSA-N	489.483	5.342	30	50	JKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O	257372816	ILBQPUONEWYHNJ-YHRCZSMZSA-N	456.652	5.061	30	50	JKEA	
CCN1CCN(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)CC1	1775976421	RLZRFJQJHIRBBL-BXVZCJGGSA-N	452.627	6.193	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1cccs1	1117974	DYJXXSQJLIDGLD-XMMPIXPASA-N	471.534	5.699	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)c(Br)c1	1140904	ZJKKBWOAIPPDDE-RBZFPXEDSA-N	476.367	5.184	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1c(F)cccc1Cl	2758807	AQMPEZMRTLAXAR-LFVRLGFBSA-N	475.969	5.092	30	50	JKEA	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	8425964	HTYLLRXUMGOQFV-XQXJIIJBSA-N	480.822	8.369	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccccc2Br)C(C)C)cc1OC	13884426	KXOBUGZMWSPKEA-VWLOTQADSA-N	473.455	5.838	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	15799672	CICSFAUXEYSWAZ-QFIPXVFZSA-N	478.017	6.192	30	50	JKEA	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(OCC#Cc2ccccc2)c(Cl)cc1F	95831054	DPPIIBMNKVCJTQ-NRFANRHFSA-N	472.944	5.248	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl	100852890	DBKAJKUQZVWKKY-UHFFFAOYSA-N	491.082	9.742	30	50	JKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc(C5CC5)[nH]c4c3)C[C@H]1C)C2=O	888090296	QDCBFPDWXBYKFI-MZHQLVBMSA-N	493.947	5.030	30	50	JKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	672440	KBOQJEPTDFCZTR-JRPXNJEYSA-N	482.580	6.014	30	50	JKEA	
O=C1C2=C(Nc3ccc4ccccc4c3[C@@H]2c2ccc(OCc3ccccc3F)cc2)c2ccccc21	2191674	QGUYZJWCMUQQLW-LJAQVGFWSA-N	483.542	7.723	30	50	JKEA	
COc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1OCc1ccccc1	2329538	VOWSVAKPALKBJF-OGLMXYFKSA-N	472.614	6.375	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	2955852	HNLKGLKLGDGOCE-HSZRJFAPSA-N	482.374	5.039	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)SC1=S	2965806	HCCFBMSPWCOARX-WOJGMQOQSA-N	466.411	5.968	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	22239185	XLEFCUAEXTZVSR-MOSHPQCFSA-N	470.377	6.690	30	50	JKEA	
CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)O)cc1C(=O)O	100853185	GKIPDPXSFDOPEB-UHFFFAOYSA-N	458.686	7.205	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1OC	101020074	SSPFIMPWVCCBGI-UHFFFAOYSA-N	450.707	9.806	30	50	JKEA	
Cc1cc(C)c(N=C2S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc2)c(C)c1	252444380	OACMRXHPHOWZKA-DEOSSOPVSA-N	469.532	6.978	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	861396	WGDSMXVQUOJQML-FQRUVTKNSA-N	490.556	5.164	30	50	JKEA	
CCOc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2C)cc1	2062383	QXTKBRKTWDBSQX-BNEOJTTJSA-N	472.584	7.768	30	50	JKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2C#N)cc1	2738018	LGQSOLVKBHERDI-UHFFFAOYSA-N	495.354	5.725	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	2771944	JYAOIVVCGRSAFZ-QYBDOPJKSA-N	479.548	5.158	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1	4064999	OYTYIPZCTOOVHO-MYUZEXMDSA-N	456.542	5.692	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1	16729402	YBQOWJGSXVQQDV-OAQYLSRUSA-N	463.559	5.117	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1F	16731213	HMXLWHSAOLJGBD-XMMPIXPASA-N	460.505	5.131	30	50	JKEA	
Cc1cc(O)c(C(C)C)cc1[C@@H](c1ccccc1S(=O)(=O)O)[C@H]1C=CC(=O)C(C(C)C)=C1	238791374	YJQDDOYQGFHBPT-HFJWLAOPSA-N	454.588	5.540	30	50	JKEA	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@H](Cc4ccccc4)c4ccco4)[C@H]3[C@H]3O[C@]132	252694507	LOSMUTSGWVORLE-ORUOIQNBSA-N	463.618	5.111	30	50	JKEA	biogenic
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccc(Br)cc1	2553674	MXXNMCBDNHKWDM-ZMOGYAJESA-N	488.794	5.642	30	50	JKEA	
N#Cc1c(C2CC2)cc(C(F)F)nc1SCC(=O)Nc1ccc(Br)cc1F	2732913	OAIJGVDIAOVTHJ-UHFFFAOYSA-N	456.287	5.401	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(Oc2ccccc2)c1	2844609	SVTDODDXBIIGLB-HRFSGMKKSA-N	469.537	5.997	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2	2977509	MRBHLZRTIMEJBV-XMMPIXPASA-N	474.517	5.660	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(OC)c(OC)c2)cc1	9215594	CUIQSYULMXNJDN-JRPXNJEYSA-N	498.579	5.633	30	50	JKEA	
C=CCOc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)c1	11783105	VMYZUBUDDFSYCE-NDEPHWFRSA-N	486.612	5.389	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	12648780	UHSZUPHJTPXZPU-PBBNMVCDSA-N	481.552	6.214	30	50	JKEA	
CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccc(Br)cc1	16247888	DFJJNONJYMZJQM-DVCONVQISA-N	480.815	5.391	30	50	JKEA	
C=CCn1c(Sc2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)nnc1-c1ccccc1	18276784	IHQPVAPWJMDHRJ-UHFFFAOYSA-N	481.537	5.699	30	50	JKEA	
N#Cc1c2c(c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n3c1nc1ccccc13)CCC2	19707082	ZUQANMDSSASHIJ-UHFFFAOYSA-N	483.619	5.759	30	50	JKEA	
N#Cc1c(N)nc2c(sc3nc(C(F)(F)F)cc(-c4cccs4)c32)c1-c1ccccc1	20602393	BMSSTZBOLYTTEV-UHFFFAOYSA-N	452.486	6.713	30	50	JKEA	
Cc1nc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc1C(=O)/C=C/c1ccco1	25573584	YDDMOKCWFMWGAF-FNORWQNLSA-N	466.371	5.374	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O	253399905	DKWLFIIINSECBS-JJUBJSHISA-N	458.466	5.300	30	50	JKEA	biogenic
CCOC(=O)SC1=N/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)S1	6491983	LOTNKWKOCQMUCC-YBEGLDIGSA-N	463.964	5.788	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	9008804	GTHPXAYFUJWDME-AREMUKBSSA-N	482.580	5.722	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	9435099	RDROELCEGZTAGT-AREMUKBSSA-N	475.585	5.441	30	50	JKEA	
Cc1cc(/N=C/c2ccc(/C=N/c3ccc(Br)c(C)c3)cc2)ccc1Br	18158036	DSTCKLDNNDCLHB-BKHCZYBLSA-N	470.208	7.330	30	50	JKEA	
Cc1cccc(Cn2cc(/C=N/c3sccc3C(=O)Nc3ccccc3C)c3ccccc32)c1	20408134	ZBPYQAKOSGQFTI-OCSSWDANSA-N	463.606	7.371	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	100693938	VDKBUQGXJDVARP-QGZVFWFLSA-N	482.861	5.234	30	50	JKEA	
COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	247636530	DVCAFCGULOZKGX-HSPBKRNJSA-N	490.620	5.199	30	50	JKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc(C5CC5)[nH]c4c3)C[C@@H]1C)C2=O	888090295	QDCBFPDWXBYKFI-GWQKEKGPSA-N	493.947	5.030	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	1432340	HQBXSMWJOPVQHM-IBGZPJMESA-N	489.597	5.961	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1)c1ccccc1Cl	2542962	BEDXEAZMWLTCCJ-JVWAILMASA-N	459.958	6.033	30	50	JKEA	
CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	2847072	HZCIUDLTRWXEGP-SFHVURJKSA-N	493.702	5.704	30	50	JKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCOc1ccccc1	2865489	AEEABPQYWFYAEZ-QFIPXVFZSA-N	453.369	6.755	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccs2)cc1	20322888	BKLBOQKPGQUKTD-DWXRJYCRSA-N	475.566	5.455	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2OCc2ccccc2)C(=O)C1	100005135	IUBCPQXNWONRMD-SANMLTNESA-N	474.597	6.125	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c1OC	218023595	ARCGTDAIUZLTIS-GEUHTFEZSA-N	482.488	5.189	30	50	JKEA	biogenic
COc1c2c(cc3c1[C@H](C#C[C@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	247636519	DVCAFCGULOZKGX-FGXWJXDBSA-N	490.620	5.199	30	50	JKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	252430698	FXBIRHRIYHYRSO-GIPQSLHHSA-N	460.536	6.471	30	50	JKEA	
C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	409414537	WXCCRMLNFFAMJC-WKSVIARGSA-N	468.766	9.194	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	648719	GJTRSBXINKHEQZ-RUZDIDTESA-N	481.976	5.459	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	848050	NZUTZLJZQQMBTQ-DFBJGRDBSA-N	465.977	5.606	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1	861288	PQTPDBSZUDZSJT-RBISFHTESA-N	488.628	5.322	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@H]3c2cccc(F)c2)cc1	986547	LRDZHUMZLFWVCR-LGGPFLRQSA-N	484.571	6.391	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	1432339	HQBXSMWJOPVQHM-LJQANCHMSA-N	489.597	5.961	30	50	JKEA	
COc1ccc(/C=C2\SC(=S)NC2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N	8450966	MGAVMNPXNNXYLC-CHHVJCJISA-N	481.546	5.070	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8854806	NKSCXPSHPDHKLF-VWLOTQADSA-N	475.585	5.581	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)s2)c1	9246588	LPLIEVJQPPVUTM-NFQMXDRXSA-N	495.641	5.395	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013611	GKACPTPUOJAHCY-KMRXNPHXSA-N	466.556	6.134	30	50	JKEA	
C=CCn1c(CNC(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)nnc1SCc1cccc(C)c1	12161439	KZJMLDDHFKZDCT-SANMLTNESA-N	498.652	5.413	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2F)cc1	16426579	PJGQWASYXLLCFD-QMTYFTJSSA-N	493.376	6.576	30	50	JKEA	
C/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100299607	KBNQBCQYQHNTPV-CRXVIZHGSA-N	488.456	5.325	30	50	JKEA	biogenic
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	256432274	IHTMWCSSFCOBDV-WUKSQBMSSA-N	485.651	7.186	30	50	JKEA	
N#Cc1c(NC(=O)c2cccc(Cl)c2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12	1875368882	CCHRVFQNKKISPL-UHFFFAOYSA-N	486.362	6.258	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1	781091	HVAVXJBBVSTSPM-AFJIDDCJSA-N	454.570	6.462	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	808725	PETMOAGLWOVPJD-DFXYEROKSA-N	498.579	5.999	30	50	JKEA	
Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3C)c2C#N)c(C)c1	2190324	UHIPFXFTOKHSTO-UHFFFAOYSA-N	496.683	5.710	30	50	JKEA	
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F	2191762	YJLLITBNUKTPLM-GTJPDFRWSA-N	499.942	5.062	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Br)c3)o1)Nc1ccccc1-2	2878400	IYOLJTLRUYSYEG-NRFANRHFSA-N	493.386	6.342	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc12	2965635	URWVEFCBNZMAMF-XMMPIXPASA-N	457.551	6.326	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2993905	SOTPHDAWMWIEOH-GAJHUEQPSA-N	498.626	5.314	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1	2998977	GKVXVTIUOMNLDG-UHFFFAOYSA-N	488.540	5.226	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@]2(NC(=O)C1CCCCC1)C(F)(F)F	3612574	LBPICSJXGBCVQA-QHCPKHFHSA-N	482.930	5.327	30	50	JKEA	
Cc1cc2nc3cc(C)c(N/N=C4\C(=O)C=Cc5ccccc54)cc3[n+](-c3ccccc3)c2cc1N	3846898	HRLSPYMPNUYHEF-UHFFFAOYSA-O	470.556	5.276	30	50	JKEA	
COc1cc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1Cl	12577005	BRRNAVAYJUNNGY-RPPGKUMJSA-N	469.328	5.264	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	15836258	LKKMQSUSMLWANG-JOCHJYFZSA-N	499.489	5.856	30	50	JKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16732109	PYCZQXVORGXDPE-SANMLTNESA-N	488.559	5.877	30	50	JKEA	
C=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(=C)C)ccc1C21OC(=O)c2ccccc21	34782428	IJMJZIOPZNRQMM-UHFFFAOYSA-N	468.461	5.218	30	50	JKEA	
COc1ccc(C(=O)[C@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1Br	2325703186	RDWRGAZPVRAUJH-AWEZNQCLSA-N	473.348	5.088	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C2=C1CCCC2=O	1113477	AHNYUDFNSVUEDL-UHFFFAOYSA-N	482.407	6.616	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OCc1ccccc1	2351518	OSLMKKATDMAVCO-LGJNPRDNSA-N	485.396	6.010	30	50	JKEA	
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1	2453683	USOYMVKFOYSCIJ-UHFFFAOYSA-N	490.043	7.239	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O	2980352	KKWAFDABBDCXJR-WOJGMQOQSA-N	492.778	5.360	30	50	JKEA	
CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(Br)cc1	12410977	CHJLAUGKUPXXFU-BRJLIKDPSA-N	499.434	5.448	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416399	AHEPJMKCWGYVDU-BXKMTCNYSA-N	459.546	5.283	30	50	JKEA	
Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nn12	13644497	IYWWEURHYWQJNB-INIZCTEOSA-N	487.633	5.083	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	18107600	VHRDKJPTQVRUAT-HHHXNRCGSA-N	452.554	6.152	30	50	JKEA	
CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	18285670	JDGYVPXJQPMSSF-NDEPHWFRSA-N	465.597	6.206	30	50	JKEA	
c1ccc2c(c1)-c1ccccc1C2(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1	31334021	LCSAOPVSVLGDLE-CLJLJLNGSA-N	462.545	5.605	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037454	RHMGQKDHCDYNTO-RWAHWCJQSA-N	499.654	5.304	30	50	JKEA	
COc1cc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Br)c1O	100406740	ADPFLIDQLNSMDP-LJQANCHMSA-N	493.394	5.023	30	50	JKEA	
C=C1CC[C@@H]2[C@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@]2(C)CC[C@H]2[C@H]1CC2(C)C	169650001	NSFVENNIBGTQJE-QIBYHJKFSA-N	474.597	6.415	30	50	JKEA	biogenic
CN(C)c1ccc(C(=C2C=CC(=Nc3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1	334160111	DBBPLAJYLIMROH-UHFFFAOYSA-N	469.632	7.468	30	50	JKEA	in-vitro
N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccc3ccccc23)CC1	1857800142	PCUNJJIJCYJNTI-JLHYYAGUSA-N	468.944	5.486	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1	861001	IQKSWEVXAVPPOE-MRDQGFSESA-N	464.487	6.694	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccccc3C(F)(F)F)C3=C2CCCC3=O)sc2c1CCCCC2	1430140	QCTZYMXHZBVSGB-QGZVFWFLSA-N	484.543	6.435	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	2727150	OLICQDCLMHXMNX-SSOJOUAXSA-N	489.593	5.478	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2sc3c(c2c1=O)CCCC3	2849178	BJFBUOMNGRGGIZ-UHFFFAOYSA-N	480.442	5.560	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)sc2c1CCCC2	2883730	JFPPJXJPYUMODP-UHFFFAOYSA-N	483.622	5.748	30	50	JKEA	
CSc1ccc([C@@]2(O)[C@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1	3196835	JWRDKALOBUJNMN-WZFNDPNHSA-N	468.647	7.236	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccc(F)cc2)cc1	4074920	BELILUAABDFFLU-RBTNQOKQSA-N	497.570	5.538	30	50	JKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	4177979	QAANDYPHGAULJT-XHCCPWGMSA-N	450.494	6.087	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1	9046511	CKPXAMREKCCELD-QHCPKHFHSA-N	486.549	5.405	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1	9272675	DIWLYONXPYSKIP-VWLOTQADSA-N	491.971	5.452	30	50	JKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccc(Br)cc2)cc1OC	15837319	NTLPWMCLBIIITJ-UVTDQMKNSA-N	489.369	6.215	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccncc2)cc1	19760750	QSIMVHYUETVKLU-FUFSCUOVSA-N	494.591	5.238	30	50	JKEA	
CC(C)N1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1	25761608	SOOAFNDPINPVLV-GDAWTGGTSA-N	475.224	5.972	30	50	JKEA	
O=C1/C(=C\c2ccc3c(c2)OCCO3)C[C@H](c2ccccc2)C/C1=C\c1ccc2c(c1)OCCO2	253415763	WTPFYNGRVVEEII-NISFSKBHSA-N	466.533	5.843	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C)cc3)c(Cl)c2)C2=C1CCCC2=O	1158271	XKFPIRLEMYIYIT-UHFFFAOYSA-N	476.016	6.661	30	50	JKEA	
CCOc1cc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C=O)ccc1O	1165520	MQGXRUKDKNWIJF-ACSYHNTCSA-N	484.552	5.330	30	50	JKEA	
CCOC(=O)[C@@H](C(=O)c1ccc(Cl)cc1)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O	1206156	ZUOUYQZUKYDTSZ-HSZRJFAPSA-N	458.897	5.235	30	50	JKEA	
Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c(C)c([N+](=O)[O-])c1	2067133	ZJZQKLBVBCKJRW-SSEXGKCCSA-N	492.575	7.934	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)cc1Br	8846449	HJZBUUAHBOTMLP-NRFANRHFSA-N	498.760	5.899	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12447668	WXRKRMYGHYULHA-SIBVEZHUSA-N	472.585	6.196	30	50	JKEA	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1	13305351	QUXQGOMQPMEFAJ-MFKUBSTISA-N	474.318	5.927	30	50	JKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1	20233172	DPKLLZYBOMIFGO-UHFFFAOYSA-N	465.590	5.246	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	1429662	LZXPJBUOZXSAEQ-FQEVSTJZSA-N	474.626	6.061	30	50	JKEA	
Cc1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl	2067611	RYEWGRBCUCBFKE-LJAQVGFWSA-N	467.996	8.371	30	50	JKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2	4083972	GNSHTVDEXCMNSE-LMKMVOKYSA-N	468.906	7.338	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	8400028	LIHYSKAJVRXUJX-NGOKVRLYSA-N	495.579	5.099	30	50	JKEA	
CCN(CC)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1	8916730	ARCLZXQISKCVPB-GDLZYMKVSA-N	465.597	6.350	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2sccc2C)cc1	16265964	XLKUEBKIOXSQHT-BCHFMIIMSA-N	485.609	5.460	30	50	JKEA	
C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1csc(-c2ccccc2Cl)n1	20161334	XFNYRWLARVIGLO-UHFFFAOYSA-N	497.133	7.292	30	50	JKEA	
CC[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C)cc4)cc3)c2C(=O)NC2CC2)C1	20562841	RRPSHIMJQTUKPO-SOTNGODCSA-N	472.654	6.793	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	100553249	VXNXWFKMZOXNPL-BCHFMIIMSA-N	496.003	5.758	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	101022606	JVUWAFZAMIRPNT-SFHVURJKSA-N	466.906	6.153	30	50	JKEA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1-c1c(C#N)c(O)nc2c1[nH]c1ccccc12	1875361896	HAGXCXXDKAKZET-UHFFFAOYSA-N	467.838	6.127	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	635102	WAHYXJBMYIJMJZ-HSZRJFAPSA-N	499.548	5.430	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	672291	RFPYKQVIALGMBE-KCWXNJEJSA-N	469.585	6.046	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1	1129914	TUPBOUDSVWWTOV-VOIUYBSRSA-N	451.950	5.780	30	50	JKEA	
CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)Nc3cccc(Cl)c3)c(OC)c2)cc1	2173849	QUSOQBXUGWWOJI-CVKSISIWSA-N	452.894	5.887	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br	2861411	NXLIEWDANUHBKH-UHFFFAOYSA-N	471.424	5.165	30	50	JKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2	8397707	WXCSISSGWHCCMF-MDZDMXLPSA-N	452.727	8.425	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1	8817230	XTMGZLIKCJYBJF-VWLOTQADSA-N	470.569	5.475	30	50	JKEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	9089032	RNJBIAFCLCRYJK-JOCHJYFZSA-N	479.891	5.439	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013779	VSMGWHOQUJNRJS-CLOONOSVSA-N	458.558	5.888	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	19638652	KZYMTJLJRLRFOP-NRFANRHFSA-N	459.970	5.144	30	50	JKEA	
Cc1c(CCC(C)C)c(N2CCN(Cc3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N	20057853	SOJYRIIHAYIGRM-UHFFFAOYSA-N	469.608	5.718	30	50	JKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(Cl)ccc2OC)CC1	20230500	KKDPBEJXFBUSFY-UHFFFAOYSA-N	474.008	5.214	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2c3ccccc3cc3ccccc23)C(=O)C1	100041483	QHIKOKYYVAXWME-GDLZYMKVSA-N	468.593	6.852	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	100667827	NIOYFLNVRZBYAV-UHFFFAOYSA-N	495.712	6.517	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OC	101124597	NPOSHTUDUFQCKF-XDJHFCHBSA-N	451.610	5.110	30	50	JKEA	
C=C(C)COc1ccccc1-c1nc(-c2ccc(O)c(OC)c2)c(-c2oc(C)cc(=O)c2O)[nH]1	1857526745	VVKFHMVBSQWCQL-UHFFFAOYSA-N	460.486	5.047	30	50	JKEA	
CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br	2173539	OIWNVAXRFOAHMZ-UHFFFAOYSA-N	499.125	8.274	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1	2234043	HELQIQVXHCTBIY-OAHLLOKOSA-N	452.605	5.552	30	50	JKEA	aggregator
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	5918247	ULOHJNTYUAHSON-NGOKVRLYSA-N	496.538	5.555	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9861345	XRYRVXBUKOPLDD-GDLZYMKVSA-N	465.597	6.354	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013697	LGKVQCRWNYCUOJ-IADCTJSHSA-N	480.583	6.388	30	50	JKEA	
N#Cc1ccccc1NC(=O)[C@H]1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N	59933297	ZRQJRXUUAULCPD-QFIPXVFZSA-N	467.579	5.723	30	50	JKEA	
CC(=O)O[C@@H](C#C[Si](C)(C)C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1	169834733	GCZMMWODLBAHTQ-MUUNZHRXSA-N	456.658	6.198	30	50	JKEA	
C=CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1	2287459	AZACIWWEXCYXFZ-UHFFFAOYSA-N	468.626	5.642	30	50	JKEA	
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc(Cl)cc1	9311746	QGLOLUUFGAUBKX-IWIPYMOSSA-N	488.996	5.426	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1	12150227	MPHPCJNYQASLNO-UHFFFAOYSA-N	459.977	6.154	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	16293852	UCUQRCSFHUKVTB-IDISGSTGSA-N	498.535	5.601	30	50	JKEA	
C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	252694055	HRDICSRHUYHWAD-QLKVAKHXSA-N	492.747	9.293	30	50	JKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]12C	257348052	AWNANDKDJSTITK-GTTGQJKYSA-N	490.772	9.520	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1132067	LDVUGYYIZARWCZ-QYBDOPJKSA-N	463.524	5.812	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2	2073839	WCCJNEHYSYEWNU-OAQYLSRUSA-N	459.487	5.488	30	50	JKEA	
CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191811	JRRNMRBHXMRSHI-XMHCIUCPSA-N	497.539	5.027	30	50	JKEA	
C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3Cl)C(=O)N=C2O)cc1OCC	2968680	PEYUGXCEDLDCOL-GXDHUFHOSA-N	461.301	5.464	30	50	JKEA	
CCCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC	2997597	DKIRHGFEUXPISH-UHFFFAOYSA-N	475.379	5.765	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	4097714	QGJZLNKBHJESQX-FZFNOLFKSA-N	456.711	7.090	30	50	JKEA	biogenic,investigational
COc1ccc(C2=C(c3ccc(OC)cc3)[C@@H](c3ccc(OC)cc3)C3=C2c2ccccc2C3=O)cc1	6296686	QGGJQFULZBLBHK-SSEXGKCCSA-N	486.567	7.071	30	50	JKEA	
COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O	8383411	JOHDVGWIKHZKHB-YZSQISJMSA-N	453.538	5.760	30	50	JKEA	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	18100508	BUYVLISKTUABQN-PYAUOHCOSA-N	489.487	5.081	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1	20323189	MHIOASIUTRKSCL-QHCPKHFHSA-N	497.408	6.139	30	50	JKEA	
CCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCC)cc2)cc1	334160109	KDKRTHLNPJFHAH-UHFFFAOYSA-N	455.663	8.603	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(F)c1	882644	AELKFICEQPMHNU-VWLOTQADSA-N	469.512	5.536	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@@H]2c1ccccc1[N+](=O)[O-]	959791	BVQXGFJKUAYKBA-HXUWFJFHSA-N	488.569	5.583	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	1183906	JUGMOJUSEPIIQE-QUGAMOGWSA-N	493.625	5.613	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1429724	VIPWXHSVMUEEEL-GKVSMKOHSA-N	476.548	6.027	30	50	JKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1	2578207	SOFASAVNAXIGIV-UHFFFAOYSA-N	479.620	7.763	30	50	JKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1	2578238	OOQIKPPBINGRIO-UHFFFAOYSA-N	493.647	8.071	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(Br)ccc1F	2844594	RHLIUDHUUOIWOW-RCDICMHDSA-N	488.328	5.262	30	50	JKEA	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(Br)cc1	2867086	CMNZWCJTMPTXBM-UHFFFAOYSA-N	487.423	5.153	30	50	JKEA	
C/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccncc1	8454764	JGTJWZAAELYXOG-XKJRVUDJSA-N	459.815	5.045	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc(F)cc1	8837327	IWPSVCSRWCCYPW-AREMUKBSSA-N	471.601	6.839	30	50	JKEA	
Cc1ccc(C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c2nc3ccccc3o2)cc1	9183506	ZMWWBCCPKGEVFK-JWGURIENSA-N	450.450	6.728	30	50	JKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)ccc1OCc1ccccc1	18055229	IIFUXBZLXYRZSW-OAQYLSRUSA-N	489.597	5.633	30	50	JKEA	
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC	58638841	PHQFPHNJHDEXLJ-OAQYLSRUSA-N	480.579	5.832	30	50	JKEA	biogenic,in-vitro
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl	97950692	RBRJWWOCZLQMJC-KRWDZBQOSA-N	484.877	5.163	30	50	JKEA	
CCCCCCCCOc1ccc(/N=[N+](\[O-])c2ccc(OCCCCCCCC)cc2)cc1	100013295	LMDKWWQEAJSHLR-FLWNBWAVSA-N	454.655	9.091	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1	2542701	ZBNNEWYUYXQDOI-DHRITJCHSA-N	458.370	5.842	30	50	JKEA	
CCCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1	8445112	PJBRAPMNULBSBF-UGDMGKLASA-N	496.607	6.405	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2ccccc2Br)cc1OC	9019217	IFCKSQVNUJLPAE-PKNBQFBNSA-N	481.342	5.890	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	9174436	WFCKXWZMJKHVOH-OAQYLSRUSA-N	493.313	5.136	30	50	JKEA	
C=CCNc1nc(CSc2nc(C(F)F)cc(C3CC3)c2C#N)c(C(=O)OCC)s1	20607460	MTLCRGZBGOIASA-UHFFFAOYSA-N	450.536	5.292	30	50	JKEA	
CCCCOc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O	100982201	RFJVSISNBNRACS-IVMFAJHQSA-N	473.598	6.030	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1	257348779	ISNIOROLAGBPRX-XISWXVJUSA-N	470.694	6.228	30	50	JKEA	
FC(F)(F)[C@]1(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C1(F)F	1772820727	SBNWPMRXHGHIIC-ADNNCPOWSA-N	450.063	5.718	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	671871	CSPMJCBJPVAGFP-MHZLTWQESA-N	452.554	6.148	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(OC)c1	718135	IJKOFADPWMNLLG-RCRUUEGKSA-N	466.581	6.314	30	50	JKEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccccc3F)oc12	1052664	PKRXDLQLYPMUFI-HXUWFJFHSA-N	478.501	5.437	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2ccsc2)cc1	1140774	LKZMVNCIUVMVMF-UQBPGWFLSA-N	491.634	5.923	30	50	JKEA	
CN(C)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1	8974723	NQJHNUMHYFRSMZ-NDEPHWFRSA-N	465.597	6.206	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1	16294012	DKCQRACCIACMCJ-JOCHJYFZSA-N	483.381	5.831	30	50	JKEA	
C=CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1Cl	16447731	ONXOHVHCBNBACY-SFHVURJKSA-N	482.820	5.643	30	50	JKEA	
C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Cl)s2)c1	20159589	GEJHCSABQPVYDD-KBKYJPHKSA-N	464.950	5.643	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCCCOc2ccccc2OC)SC1=S	22257619	PJIZLZGCJVJTLH-RCCKNPSSSA-N	476.019	5.584	30	50	JKEA	
CC(C)(C)O[C@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@@H]1c1ccccc1	25784013	QYVPAJLNVIFYBJ-BZKUTMRRSA-N	458.601	7.675	30	50	JKEA	
Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O	100259699	DKMLNXOXLONBDE-RCBTVRNASA-N	470.510	5.058	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1	648650	ZGRBULHHCNBERK-MHZLTWQESA-N	489.612	5.750	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	847650	UYIDVDGXEQRZAV-AMGIVPHBSA-N	458.602	5.313	30	50	JKEA	
C=C[C@H]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2	2057062	BZALCFSQLMUPQS-XMMPIXPASA-N	463.706	7.907	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C	2111591	MOXSWKYBYMFKGI-XMMPIXPASA-N	496.003	5.699	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2531778	FVNSEIHFIGJGEH-STBIYBPSSA-N	487.556	5.917	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCc1ccccc1	9272898	WFHUOBQDXGMQRG-AREMUKBSSA-N	496.588	5.809	30	50	JKEA	
C=CCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1	11881819	QCPYEWQKIHTNGB-QHCPKHFHSA-N	455.982	5.642	30	50	JKEA	
CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2ccc(F)cc2)c1C#N	13641168	ONBACUGNJYMBCE-UHFFFAOYSA-N	465.428	5.544	30	50	JKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1	16713776	UDLWDHGKQHDKAI-AREMUKBSSA-N	492.660	5.467	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1F	16731092	VYQYCNPLKPWOGL-OAQYLSRUSA-N	481.321	5.070	30	50	JKEA	
N#Cc1c2c(c(N3CCN(C4c5ccccc5-c5ccccc54)CC3)n3c1nc1ccccc13)CCC2	19707927	AFLMNACJKVYYFD-UHFFFAOYSA-N	481.603	5.740	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1	253500052	VHSUWQHYYVDVEW-HYFYGOSNSA-N	486.674	5.963	30	50	JKEA	biogenic
N#Cc1cccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)cc2)c1	640669	YDVRBCMKZLGRRE-UHFFFAOYSA-N	486.535	6.309	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O	1128774	IJOTXBDCNDUHHX-MHZLTWQESA-N	456.542	5.022	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1	2069339	OXESXFBETCKJKL-VWLOTQADSA-N	451.607	5.954	30	50	JKEA	
C=CCc1ccc(OCCOc2cccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2)c(OC)c1	2452373	BUHRYTDKPVHIPA-UHFFFAOYSA-N	488.609	5.725	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)SC1=S	2843930	HBVJGDZRQYRVSH-YBFXNURJSA-N	466.411	5.968	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2927640	DKGSCZMYKPYYSH-FQRUVTKNSA-N	491.609	5.073	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1C	8817206	QDFGKJMJSOSKCV-SANMLTNESA-N	478.633	5.402	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416397	RCGYDYKOPOTUDK-MZNJEOGPSA-N	459.546	5.283	30	50	JKEA	
C=CCN1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc23)CC1	13321619	DQMDWFBLLORPRR-UHFFFAOYSA-N	464.407	5.225	30	50	JKEA	
Cc1c(C)c2c(C)c(C)c1C[C@H]([S+](C)C)c1cccc(c1)-c1cccc(c1)[C@H]([S+](C)C)C2	25694185	FNWSSHGJMJSJMU-RNPORBBMSA-N	462.768	7.224	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccccc1CNc1cc(Cl)ccc1Cl	100969970	CABDFXIYCHXGBX-UHFFFAOYSA-N	492.575	10.466	30	50	JKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21	197668565	VCZNNQKWGFMFQI-KWWFCQITSA-N	477.564	5.022	30	50	JKEA	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CC[C@H](C)OC(=O)Nc1ccccc1	821920977	IDKGHWGKWDZODC-CHCSKXQASA-N	451.695	8.929	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccsc1	1429688	GLMJSWYHSNTGFJ-SFHVURJKSA-N	464.656	6.504	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc(OCc3ccccc3)c2)C1=O	6173535	LVVYBWJRQVEOFE-QJOMJCCJSA-N	457.551	5.809	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	8837612	ZWXGBYYOLJRXSQ-QHCPKHFHSA-N	457.401	6.792	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc([N+](=O)[O-])cc1	12343296	SONITBBWSHQCTJ-LQKURTRISA-N	488.345	6.317	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)SC1=S	13894695	JDZRITDMPBNXTJ-CPNJWEJPSA-N	490.444	5.814	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C	100687716	YKMMUEMOAOBXOA-UHFFFAOYSA-N	478.747	6.653	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	648628	RFFFGPSNMBERMS-VWLOTQADSA-N	496.003	5.705	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O	832969	DWKIGRRXRTZSPG-HHHXNRCGSA-N	457.526	5.621	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1OC	1178760	YHIRCQFLQYAFLZ-HSZRJFAPSA-N	486.490	5.329	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2757640	QVUWQZMXUFMLOL-SSOJOUAXSA-N	479.960	5.384	30	50	JKEA	
Cc1ccc(C(C)C)c(OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1	2945512	XJJTYIMLIMDENS-UHFFFAOYSA-N	450.538	6.935	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	4674291	GJRMTVDSFPRHGA-OAQYLSRUSA-N	455.327	5.195	30	50	JKEA	
C=CCN1C(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccc(OC)c(OC)c1	11565525	YMECEIKDYMOJIW-FRMXWXCUSA-N	478.401	5.073	30	50	JKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccccc1	15022266	ZBYDCQLRHRMWPK-UDCNLSRBSA-N	489.568	5.598	30	50	JKEA	
Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)c1	16730719	FQPGCQUYXMOFSJ-UHFFFAOYSA-N	459.468	6.126	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnc5ccccc35)CC(=O)O4)C2=O)cc1O	253412877	SJBUJXPYPGGORF-RIMPEIONSA-N	465.461	5.006	30	50	JKEA	biogenic
O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253413943	WAWHPDKIQPHPII-IPLHSMHLSA-N	475.500	5.718	30	50	JKEA	biogenic
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	253498103	KESBUZBXJMXUNA-OXDRFGIKSA-N	495.704	5.785	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(OC)c1	718132	IJKOFADPWMNLLG-CHJDUVSTSA-N	466.581	6.314	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1	842119	YENOZCYVDOAOSF-HSZRJFAPSA-N	461.901	5.334	30	50	JKEA	
CCOc1ccc(CC(=O)C2=C(Nc3ccccc3OC)CC(C)(C)CC2=O)cc1OCC	1423592	NNKVYRDXKZZPIP-UHFFFAOYSA-N	451.563	5.360	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC)c(OC)c1)Nc1ccccc1-2	3003842	ZVBBCWBUTVORDW-IBGZPJMESA-N	487.379	5.100	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	4635355	PUDHDSNHHGNAGN-QFIPXVFZSA-N	491.365	6.514	30	50	JKEA	
COc1ccccc1-c1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c2ccccc2n1	16392114	WMUPQPWYJXZPTR-UHFFFAOYSA-N	475.573	7.071	30	50	JKEA	
Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1	43191292	NBRMFGKBRDMBHW-UHFFFAOYSA-O	464.467	5.981	30	50	JKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Br)cc1	50704701	KRUXHRPHJVDYKG-UHFFFAOYSA-N	489.461	8.077	30	50	JKEA	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CO/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)cc1	251194492	TXUBNGDDHQJCQT-KHRARQLRSA-N	457.574	5.368	30	50	JKEA	
COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F	253531314	UYITYRCVDQMGBD-PMSKDTLNSA-N	458.589	7.292	30	50	JKEA	
N#Cc1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2c(c1-c1cccnc1)CCC2	803925	YPHDGEXLSTZYLF-UHFFFAOYSA-N	455.370	5.542	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCC)cc1	844190	IUMDBTWZESGCPA-DFBJGRDBSA-N	465.977	5.663	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Oc2ccccc2)cc1)c1cccs1	1100525	LCSRUBGHJSLLPX-HSZRJFAPSA-N	457.507	5.912	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)c(C)c1	1164791	HABVMCYCDCPLEX-JOCHJYFZSA-N	493.357	5.334	30	50	JKEA	
C=CCN(C(=O)N1c2ccccc2Sc2ccccc21)c1nnc(-c2ccc(Cl)cc2)s1	1833680	JOTRAAUZRIQSEM-UHFFFAOYSA-N	477.014	7.274	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1	2771832	GIKVRMIDDRHKNB-MWTRTKDXSA-N	457.617	5.307	30	50	JKEA	
N#C[C@@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	4546821	GULKNGBEYKDBBG-FTJBHMTQSA-N	488.812	7.920	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1	4636574	XNRJZROKYGPJGK-QFIPXVFZSA-N	472.532	6.034	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	8440123	RVSVIMCBUBREHN-KDYSTLNUSA-N	465.553	5.091	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C	8913913	DPCCZZIBDKTNBV-LJQANCHMSA-N	496.972	5.373	30	50	JKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9380437	HYIGONJPEUWYJR-VTJDKEBTSA-N	494.425	5.796	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC	9559953	WGXJLNCYBRTXNW-OFNKIYASSA-N	469.537	5.500	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C)cc2)cc1C	16700988	JQOUIQRHNSNOMH-XMMPIXPASA-N	451.563	5.097	30	50	JKEA	
CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]4[C@]3(C)CC[C@H]1O2	257348485	FXSMCIIJTCSGGX-IGBLGJGASA-N	458.727	7.766	30	50	JKEA	
N#C[C@@H](c1ccccc1)c1ccc(NC(=O)/C=C/c2ccc(I)o2)cc1	915180613	QCYDPNWAFZRVDM-BPOBUFBUSA-N	454.267	5.192	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(OC)cc2)cc1	636751	VNVAHZMQMFHJBR-VWLOTQADSA-N	461.558	5.051	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(F)cc2)cc1	909257	UGFGNXIOYONPMK-HRFSGMKKSA-N	475.560	5.682	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416389	CTEPMWVLOSITAI-IVCQMTBJSA-N	459.546	5.283	30	50	JKEA	
CCOc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1	16730210	IIPDPWZXNSFQJA-UHFFFAOYSA-N	491.922	6.422	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1	100550453	OSTTYVXBISCDIN-HOYKHHGWSA-N	451.950	5.360	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1	253406494	IZSXGEXRQHIGRW-RUZDIDTESA-N	472.581	6.804	30	50	JKEA	biogenic
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O	263585210	GIDXONRNPYPOBX-LPGPRXSPSA-N	498.531	5.716	30	50	JKEA	biogenic
COc1cccc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	893651	ORYYMAKJEWDOAQ-MMTVBGGISA-N	472.972	6.269	30	50	JKEA	
COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3F)nc(O)c21	1130507	YKEHFRNLNPLERZ-HXUWFJFHSA-N	463.534	5.187	30	50	JKEA	
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Br	2998066	ZWEVHACPPZDAIU-UHFFFAOYSA-N	496.445	5.777	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2OC)cc1	4132982	TWVVTFDTUWOAMN-WRHNGFHOSA-N	456.542	5.692	30	50	JKEA	
COc1ccc(OC)c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)c1	9363777	DERFKKXDWKCIOV-XYOKQWHBSA-N	490.353	5.871	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416309	VIPWXHSVMUEEEL-SSOJOUAXSA-N	476.548	6.027	30	50	JKEA	
COc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc(Cl)cc3)C2=O)cc1	16677609	YXDPJJAKDSONOT-QFIPXVFZSA-N	479.989	5.191	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c([N+](=O)[O-])c1	25539449	AJYQTSJADRYTPB-NUGSKGIGSA-N	454.748	5.881	30	50	JKEA	
O=C(NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)SC[C@H]1Cc2ccccc2O1	109105104	GKRNSTCGSOJWRT-MRVPVSSYSA-N	489.306	6.009	30	50	JKEA	
C[Si](/C=C/c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	169816731	LSEKWRXKEDQDOH-BQYQJAHWSA-N	480.377	5.523	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3	257348334	DMNDLQZFHWQVAZ-CRFVDNHMSA-N	454.695	7.305	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C[C@@H]12	1857525237	KRKZQUNPYMHJMV-ZNOMLEAASA-N	463.061	8.595	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(C)cc1	681796	XAPORIVUGJOOOQ-KMRXNPHXSA-N	467.525	5.824	30	50	JKEA	
COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191780	OZAOSKACZKBUBJ-CMJOXMDJSA-N	493.551	5.044	30	50	JKEA	
O=C1C[C@@H](S/C(=N\c2cccc(Cl)c2)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1	2816295	XITIBDZYLSWZEI-JOCHJYFZSA-N	481.980	5.364	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)SC1=S	2920495	RYZIKUXIPNOKQP-WOJGMQOQSA-N	490.400	5.064	30	50	JKEA	
C#CCOc1ccc(/C=C2\SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OCC	2972589	VYTLZRLSRVQFEX-QJOMJCCJSA-N	493.581	5.040	30	50	JKEA	
S=C(N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12)NC1CCCCC1	4209752	SNQWUINJVANQHG-JVWAILMASA-N	496.474	6.312	30	50	JKEA	
COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/c3ccc(C)cc3)C(C)(C)Nc3ccccc32)S1	8965115	XMKAGPLUQPFBJY-QLYXXIJNSA-N	480.611	5.678	30	50	JKEA	
CC(C)COc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccco1	20468739	QWDKHHXTPZGWRL-BHGWPJFGSA-N	461.381	5.819	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O	86000444	OVQVOKLGCDAZBX-UHFFFAOYSA-N	480.862	11.492	30	50	JKEA	biogenic,in-vitro
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc3ccccc23)cc1	710561	VEIVWQIPINGPQX-HHHXNRCGSA-N	453.538	5.560	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1132056	LDVUGYYIZARWCZ-DWXRJYCRSA-N	463.524	5.812	30	50	JKEA	
COc1cc(Br)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	1202615	XYMDIKFEGSYULK-QFIPXVFZSA-N	457.368	5.688	30	50	JKEA	
Cn1ncc(/N=C/c2ccc(COc3cccc(Cl)c3Cl)o2)c1C(=O)NCc1ccco1	2797764	SVXFRHDFAXAGKA-OPEKNORGSA-N	473.316	5.173	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2OC)cc1	4132821	FYNNJGLCGRYEOB-CLYVBNDRSA-N	486.568	5.701	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC	8415154	BVDDTIIQSRXRCD-QFIPXVFZSA-N	486.490	5.329	30	50	JKEA	
CCCSc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1	8892207	RNNKWORKZORXEZ-AWEZNQCLSA-N	496.485	6.511	30	50	JKEA	
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1	8988061	MSYDUEXKRMCRIQ-OAQYLSRUSA-N	476.941	5.741	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C	9046374	SVOWXUNCAXXSBN-HXUWFJFHSA-N	476.554	5.028	30	50	JKEA	
CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O	12358628	KCQJYHASKWHRMM-VYIQYICTSA-N	466.599	5.984	30	50	JKEA	in-vitro
N#C/N=C1\NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)N1	12563217	WVKCJAZZJBGLIR-GRFAERAESA-N	498.222	5.804	30	50	JKEA	
C=CCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1Cl	16447729	ONXOHVHCBNBACY-GOSISDBHSA-N	482.820	5.643	30	50	JKEA	
S=c1[nH]nc(CCN2c3ccccc3Sc3ccccc32)n1/N=C/c1ccc2c(c1)OCO2	19808743	WXAQVPJPTCEGIO-AFUMVMLFSA-N	473.583	5.397	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@]45O[C@]35C(=O)C[C@H]2C1	25551953	GUGKLNWZNPJYBU-AAHPODRVSA-N	458.683	6.494	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@]12C	257349322	NKKMYYCCSWYINI-HHADIKCTSA-N	464.734	8.963	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	822535857	XFJLKJQWWVLROM-XBYXNLQOSA-N	488.625	5.329	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC	1152005	DGBNRVDBPSDMMN-WINIVTDRSA-N	491.584	5.026	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1446021	PTOCMKNTLQCZCJ-QGZVFWFLSA-N	482.030	6.011	30	50	JKEA	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	4097834	MQUFAARYGOUYEV-UAWZMHPWSA-N	486.693	5.383	30	50	JKEA	biogenic,in-vitro
CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1	4098975	IQVNEKKDSLOHHK-FNCQTZNRSA-N	494.483	6.382	30	50	JKEA	in-vitro
Cc1cc2c(cc1C)N[C@@H](c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2	6492084	UZHAWABIFDOECI-SANMLTNESA-N	456.590	5.323	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)Nc1ccccc1[N+](=O)[O-]	8809557	KZIBVFXHDCTNDG-UHFFFAOYSA-N	472.551	5.988	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)SC1=S	13893166	DIDBJUMGZARIHY-WOJGMQOQSA-N	494.407	5.563	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCCCCC3)n2)cc1OC	16393240	BEVMOGUIBAUKIG-UHFFFAOYSA-N	479.524	5.151	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19854131	UMUJQLOLXINPQS-WINIVTDRSA-N	453.517	5.221	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)c1	19925502	DUOLSYBZCGAJGA-QFIPXVFZSA-N	496.947	5.426	30	50	JKEA	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@@H]1C(=O)C(=O)Nc1cc(Cl)ccc1Cl	100721852	HWTOLSWCHKVEEN-QGZVFWFLSA-N	461.370	5.546	30	50	JKEA	
CCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	103016733	GWWLJPOJYJFWLV-DQSJHHFOSA-N	464.631	6.075	30	50	JKEA	
Cc1cc(N(CCC#N)C(=O)CN(Cc2ccccc2F)c2ccc3nc(O)[nH]c3c2)ccc1Cl	1875334298	IUSAXAMKUQOVEW-UHFFFAOYSA-N	491.954	5.323	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CCC2	1175896	FPWQHZTVRPMWHC-JOCHJYFZSA-N	456.464	5.321	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCC2	1430775	GTGYPLULMOJKFU-MRXNPFEDSA-N	471.409	6.333	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccccc3C(F)(F)F)C3=C2CCCC3=O)sc2c1CCCC2	1430885	SNQMCTVPZWEWQZ-INIZCTEOSA-N	470.516	6.045	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1	2506406	YOTCIMITTBFFGL-ZVHZXABRSA-N	470.392	5.357	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O	2727223	YCIHPVQQFDYUGI-DNOBIOAJSA-N	499.563	5.116	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccsc1	2788583	AKRXFAMEACULNS-KBMIEXCESA-N	481.614	5.087	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8456266	LGVODIGXNFEPOA-PMERELPUSA-N	493.651	6.990	30	50	JKEA	
C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(Cc1cccc3ccccc13)C(=O)N2CC	14754590	PQUYZBGQRPYJFW-UHFFFAOYSA-N	483.612	5.224	30	50	JKEA	
CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I	43068643	QBEXFUOWUYCXNI-UHFFFAOYSA-N	497.114	5.033	30	50	JKEA	in-vitro
COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@@H]2CC=CCC2)cc1	226620076	TXWGDFYGFUAFHO-YKGWIAGDSA-N	499.655	5.612	30	50	JKEA	
C[C@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)Nc1ccc(C(F)(F)C(F)(F)F)cc1	1875305813	IYLPWOAGUFOTKO-LJQANCHMSA-N	498.389	7.128	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc(-c3ccccc3)cc2c1=O	947695	NICVHZKRFRBNSB-UHFFFAOYSA-N	477.611	5.441	30	50	JKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CN1C(=O)c2ccccc2C1=O	1049252	PIDCYYJQDVRPSK-FQEVSTJZSA-N	478.335	5.192	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc(F)c1	1191010	FOLPHNZNHRSFSN-SANMLTNESA-N	471.601	6.839	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@@H]2c1ccc2c(c1)OCO2	1429675	KPFYAPINULIZCS-QGZVFWFLSA-N	474.582	5.391	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3c(F)cccc3Cl)cc1)C1=C(CCCC1=O)N2	20351647	QTRVUTAKBNYHGQ-UHFFFAOYSA-N	451.925	5.759	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(C)ccc2OCCOc2ccc(Br)cc2)SC1=S	22358396	VWQXIAHBDXLXAW-ZHZULCJRSA-N	490.444	5.603	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2Br)o1	25694886	QOYQLXNFBRBMEM-JOCHJYFZSA-N	470.363	5.486	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	257347735	RYLQXYGKSQBUBH-ZVQYAUBUSA-N	486.718	6.707	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc(=O)c3cc(Cl)ccc3o1)Nc1ccccc1N2	720716	YCHICRPJLQMNCN-RMKBEBRYSA-N	474.969	6.487	30	50	JKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccccc1F	980598	VVXWUPMTTNTSDX-UHFFFAOYSA-N	467.290	5.638	30	50	JKEA	
CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@@](C#N)(c1ccccc1)C2	1123426	NVSXZNDODOVONL-HHHXNRCGSA-N	490.581	5.145	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1OC	1429758	SMFQRDQOYKGCQE-IBGZPJMESA-N	490.625	5.824	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCC2	1430895	CKACDUQZGAJLSQ-AWEZNQCLSA-N	454.954	5.819	30	50	JKEA	
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O	2078398	ATMVWPMPEKAYDN-UHFFFAOYSA-N	467.606	5.036	30	50	JKEA	
CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2	4082801	XBFJCGNIGDUVKW-JCOAXYOVSA-N	498.623	6.862	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SC[C@H]3COc4ccccc4O3)c2C#N)cc1	6405875	CJJPICIHEFSAJN-JOCHJYFZSA-N	466.562	6.228	30	50	JKEA	
COc1ccc(/C=C/C(=O)/N=C(/N=C(O)/C=C/c2ccc(OC)cc2)Nc2nc3ccccc3o2)cc1	8952501	IGFIELRQHRXRLB-JYFOCSDGSA-N	496.523	5.523	30	50	JKEA	biogenic
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	9014817	HTZHNPQQIUMXQJ-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(CC)cc1	9600803	MJTJOCBLDSWGLW-YIXXDRMTSA-N	459.586	5.190	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2c1CCCC2	20419177	SJDXCSHFPHQCAA-UHFFFAOYSA-N	464.685	6.796	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1	20568860	DKVXHJWVIHINGO-NDEPHWFRSA-N	482.555	6.011	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169810154	RJHPQZDEWDKYOA-UHFFFAOYSA-N	485.562	8.186	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1	217876089	PGEPEKGLZOVPIA-AGYZGBHGSA-N	452.462	5.180	30	50	JKEA	biogenic
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O	218075301	UYLRCTUVWMUXLW-LPGPRXSPSA-N	498.531	5.716	30	50	JKEA	biogenic
FC(F)(F)C(F)(F)[C](C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F	263620208	YSEKHPGNLMTZDB-UHFFFAOYSA-N	469.061	6.424	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(C)cc3)n2)cc1	1857798427	GLRAONVAXNQHFR-UHFFFAOYSA-N	497.542	6.034	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)c1	729533	JOZHLQIGIAJUEA-CHAGWJKLSA-N	474.944	6.057	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2	893623	JPHMYXDEOGYCSG-HJPURHCSSA-N	468.500	6.211	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1	2544287	AHMHBVUPWBLJNV-MFKUBSTISA-N	459.999	5.089	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1	2771830	GIKVRMIDDRHKNB-HJPURHCSSA-N	457.617	5.307	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	9068199	QJWLKKPIKWWRCV-DIBXZPPDSA-N	498.604	5.042	30	50	JKEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)CC1	12052397	YWGGIHOZIUKKNP-VPUSJEBWSA-N	462.678	5.256	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCCC2	12428488	IRRYBBZTZWNSRV-KRWDZBQOSA-N	485.436	6.723	30	50	JKEA	
CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(/C=C/c2ccccc2)cc1	15636531	KAQPXIIOESHBHR-XVDXEJSZSA-N	499.661	6.860	30	50	JKEA	
CCCCOc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC	19840427	LYYKXBRPZGAFQP-UHFFFAOYSA-N	474.395	5.338	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@@H]1C=NN=C1c1ccc(Br)cc1	20562635	XUCDMVMMMLFROL-INIZCTEOSA-N	495.417	5.787	30	50	JKEA	
O=C1/C(=N\c2ccccc2)C2/C(=N/c3ccccc3)C(=O)/C(=N\c3ccccc3)C2/C1=N/c1ccccc1	102266295	FRTLBFOJFRFGTC-NUTXHEFWSA-N	494.554	6.475	30	50	JKEA	
C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1c2ccccc2cc2ccccc12	239038491	DHQHXUJIQCFBIF-UHFFFAOYSA-N	453.589	6.715	30	50	JKEA	
O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253623819	NOYCRUWAIXNMLR-ICFKLBPISA-N	489.405	5.415	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(Cl)cc2)cc1	861411	HPIDZCPPFIIHCL-DCFHFQCYSA-N	492.015	6.196	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC2CCCCC2)c(OC)c1	1441280	FBIJWAOGGQEIPA-VWLOTQADSA-N	467.606	5.574	30	50	JKEA	
C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3Cl)C3=C2CC(C)(C)CC3=O)s1	3629301	ZNIHHLVEVFAPRD-AWEZNQCLSA-N	460.024	5.633	30	50	JKEA	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O	8464180	OFXIUARDXBRISC-NRFANRHFSA-N	469.415	5.203	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(OC)cc1	18172536	PKYQVIBVXARPFK-RCRUUEGKSA-N	466.581	6.314	30	50	JKEA	
COc1ccc(CCOc2cccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c2)cc1	218077642	VWSBTIHHZMVBMT-QHCPKHFHSA-N	470.521	5.627	30	50	JKEA	biogenic
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	674188	YTCJNVGEBCRONS-QLXKLKPCSA-N	457.486	5.498	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	717030	GROCIZPIUGGMEV-BZQUYTCOSA-N	462.571	5.753	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	2771746	HMVAZDRFVWTXGE-MZNJEOGPSA-N	497.638	5.135	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2	16293977	OTKKHMJWTKMUBZ-NIYFSFCBSA-N	463.549	5.538	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21	95670886	DRFFSSCCFDYDKQ-FCQUAONHSA-N	496.654	5.797	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	100499123	PJCSWJPMARAIJU-QGZVFWFLSA-N	452.879	5.845	30	50	JKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F	110988487	MZASFPZPUCODOP-XOFRIXDYSA-N	462.462	6.419	30	50	JKEA	
Oc1c(Br)cc(Cc2ccccc2)cc1C=Nc1ccc2c(c1)oc1ccccc12	252427687	BMUJYQGZMQGEBH-UHFFFAOYSA-N	456.339	7.396	30	50	JKEA	
CC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)o2)cc1	253398676	CGCZPJKXEGVOKY-GEUHTFEZSA-N	466.445	5.799	30	50	JKEA	biogenic
COc1ccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1Br	2325703187	RDWRGAZPVRAUJH-CQSZACIVSA-N	473.348	5.088	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1147996	VWBWYTIBPZSSAF-NFQMXDRXSA-N	498.604	5.845	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	1201785	CSHZULPLQVAHQC-AJTFRIOCSA-N	473.569	5.173	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C2=C1CCCC2=O	2999272	DTQHRTCBTWNBPJ-UHFFFAOYSA-N	491.609	5.196	30	50	JKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C=O)[C@@H]3c2cccs2)cc1	8984724	LEYMVTVEFUANLG-UZTOHYMASA-N	456.611	6.576	30	50	JKEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)cc1Br	9560062	PMEUQDROPYJCKH-IUODEOHRSA-N	490.781	5.124	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O	12342650	CHBQXEPFAFUVJC-LICLKQGHSA-N	463.298	5.150	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	16730338	MKOFKARXCVHOTG-HXUWFJFHSA-N	494.544	5.031	30	50	JKEA	
COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1COc1ccccc1Br	18172707	GILZZOFFEGJBNU-UHFFFAOYSA-N	478.390	5.821	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	27532582	CKMBLEXUCATALH-OAQYLSRUSA-N	466.379	5.087	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1	33834369	LTHNVTNWGAVCSG-HGMMTPDKSA-N	489.568	5.045	30	50	JKEA	
Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O	252327538	QKGNRCWCYGMIIN-YMTQWUKOSA-N	470.598	5.031	30	50	JKEA	
CC(C)(C)[C@@H]1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1	253390396	VMYVRLNQFNSHSX-WKHFLNHXSA-N	468.251	8.792	30	50	JKEA	
COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)cc1	1459843	VLWNINMFDBJAFO-RBTNQOKQSA-N	467.569	5.519	30	50	JKEA	
CCCCCCCCCCCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N	8425785	NPIYJDBZANUBBW-UHFFFAOYSA-N	486.725	9.309	30	50	JKEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2cccc3c(C)c(C)[nH]c23)n1-c1ccc(OC)cc1	12243563	OVGKWNUFXMLSLY-UHFFFAOYSA-N	496.036	5.191	30	50	JKEA	
CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1Cl	16667903	SBWNGKXBVWWGAE-LGJNPRDNSA-N	472.397	7.027	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)c1	19925504	DUOLSYBZCGAJGA-JOCHJYFZSA-N	496.947	5.426	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	60178673	GYYVLJASWVPZMX-FSSWDIPSSA-N	460.375	5.591	30	50	JKEA	
CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H]3O[C@H]3CCC)cc2)cc1	100167556	SDWUPBPBMWMRLN-NSOVKSMOSA-N	468.634	7.372	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)nc1C	631308	FSOGHOVFSTYBNP-LJQANCHMSA-N	496.972	5.373	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC(C)C	651995	PTNWNLVLZWTYTH-BVZFJXPGSA-N	465.977	5.662	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	674187	YTCJNVGEBCRONS-MRDQGFSESA-N	457.486	5.498	30	50	JKEA	
CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	1630062	JHYUOAPCMWCEND-UHFFFAOYSA-N	480.527	7.084	30	50	JKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(C)cc3C)n2)cc1	2271039	JFSDNSXWAQMUDT-UHFFFAOYSA-N	494.616	6.896	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4067780	FSBNZSKYWAQZFY-SKCUWOTOSA-N	489.612	5.797	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	8413517	VTHOOWXBFJBHBV-NRFANRHFSA-N	466.379	5.087	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	9086302	USBURGONCTXCSK-XMMPIXPASA-N	477.944	5.747	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc([N+](=O)[O-])cc1	12384453	PQCLZNURCNFZFY-SANMLTNESA-N	467.525	6.048	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	15799664	IDBHFLYPGKCIME-QFIPXVFZSA-N	480.952	5.194	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1	16805243	SMIYBVPORFZWGM-HXUWFJFHSA-N	483.977	5.462	30	50	JKEA	
CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N\c1ccc(OC)cc1	225385723	KNSGPXLPWGXOSZ-DUPRQXJUSA-N	483.593	6.160	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	1148897	MRUZRVBJEPZNKI-QFQXNSOFSA-N	455.579	5.950	30	50	JKEA	
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2	1214414	RZHOZPSUSUTPRT-SLQAJWMNSA-N	470.569	6.082	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1	2185803	XPTHWTLGSFYZSG-FQRUVTKNSA-N	461.558	5.106	30	50	JKEA	
CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1	2508297	GBIHOLCMZGAKNG-RPWUZVMVSA-N	451.469	6.628	30	50	JKEA	biogenic,in-vitro
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	8214697	VLPFTAMPNXLGLX-UHFFFAOYSA-N	470.691	7.066	30	50	JKEA	endogenous,investigational
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1	8424941	SBJGCKKTRLOVKU-BCHFMIIMSA-N	479.020	5.721	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	8739852	XQXIEEDXROCDCM-SFHVURJKSA-N	490.368	5.335	30	50	JKEA	
O=C1C[C@@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1	95395296	FPJMYSCHJWPSEO-HXUWFJFHSA-N	480.387	5.614	30	50	JKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349084	LJPUGRPGGYXVTB-IDZOQSPOSA-N	456.711	7.832	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	997757	HTMLSKJOADXYEX-LJAQVGFWSA-N	466.581	6.429	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OCc2ccccc2)c1	2784235	WTKSMNOEGTURED-AREMUKBSSA-N	477.626	5.530	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(F)c2)no1	12381569	SGVWWAFILPHYJW-HXUWFJFHSA-N	454.885	5.548	30	50	JKEA	
CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N	20607458	JKCWPHQIDSUIHY-UHFFFAOYSA-N	482.578	5.142	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547738	NQLKSFUVZUKRMY-NFQMXDRXSA-N	497.526	5.734	30	50	JKEA	
C[C@H]1[C@@H]2C[C@H](C(=C3\C[C@@H]4C[C@@H]3[C@@H](C)C4(C)C)/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C	251879783	URLXFCSQYNJUIV-GOCRJKIWSA-N	466.582	6.582	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C=NO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2060544138	GCYZHONUJBNDJH-ROUWMTJPSA-N	455.727	7.465	30	50	JKEA	
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C	602803	WVUNYSQLFKLYNI-AATRIKPKSA-N	467.932	5.098	30	50	JKEA	investigational
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(F)cc1)[C@@H]2c1cccs1	857611	SOEJNSCNNDTEER-AREMUKBSSA-N	460.574	6.273	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(Br)c1	1065070	IQMDCQBFMLLWJG-IVZQSRNASA-N	486.793	5.637	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1182068	YNHRTDLBKINQBA-CLYVBNDRSA-N	471.513	5.592	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1201295	KUDZQGZJKLUFQX-UUOWRZLLSA-N	480.948	5.561	30	50	JKEA	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)cc1	8846435	VUBGBKFJNQLYMN-RUZDIDTESA-N	485.536	5.230	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnc5ccccc35)CC(=O)O4)C2=O)c1OC	218117921	ALDHFARNWNKXLB-CFKHXJFWSA-N	479.488	5.309	30	50	JKEA	biogenic
O=C1CCCC2=C1C(c1cccc(OCc3ccc(Cl)c(Cl)c3)c1)C1=C(CCCC1=O)N2	1130491	XYHAQECPIRHXOO-UHFFFAOYSA-N	468.380	6.273	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	2530461	BFKSRFHDQZELGK-JFLMPSFJSA-N	499.375	5.678	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O	2929697	MGQWKRXIGDCIQM-PXLXIMEGSA-N	451.519	5.201	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	8818177	PUFFZWAPUPJHNH-QFIPXVFZSA-N	456.523	5.396	30	50	JKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)c(OC)c2)c1	9329795	LOFZTWIPBYIBSZ-WGOQTCKBSA-N	460.559	5.476	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760493	FLWOOBRCULHABD-IDISGSTGSA-N	457.570	5.630	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	19805160	FTAZUSOOMASJJH-DFHRPNOPSA-N	471.597	5.933	30	50	JKEA	
CCc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccccc1Cl	19857500	ZLBARYSLPYVQEM-UHFFFAOYSA-N	452.023	6.718	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccs2)cc1	20322882	BKLBOQKPGQUKTD-WXTAPIANSA-N	475.566	5.455	30	50	JKEA	
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	95676961	GATWMPGNBWPCIY-UHFFFAOYSA-N	454.210	6.993	30	50	JKEA	in-vitro
CC1(C)OB(c2ccc(N(c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	201352012	YHJHDKVUNWSDNM-UHFFFAOYSA-N	497.253	5.755	30	50	JKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	781094	RISRGOPCJLNIQE-QLXKLKPCSA-N	478.470	6.414	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O	828732	YMTGNPCGBRKDCI-HSZRJFAPSA-N	450.332	5.990	30	50	JKEA	
COC(=O)c1sc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C#N)c1C	997645	FYHMDRSAQNNHQO-UHFFFAOYSA-N	450.303	5.237	30	50	JKEA	
COc1cc(Br)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	1202611	XYMDIKFEGSYULK-JOCHJYFZSA-N	457.368	5.688	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl	2981008	JGYOOFZCXSTRRS-FQEVSTJZSA-N	478.998	5.149	30	50	JKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc(OC)c1OC	4003840	LAVDVZBSKFSULU-JWIGPWBQSA-N	474.532	5.831	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1Br	9330665	BWWGFJUMLMLWTK-WYMLVPIESA-N	459.343	6.207	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	12411776	SUMNOOKCCXRZAI-NRFANRHFSA-N	488.653	6.451	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1	100004498	HEANFNVQNLVDJH-LJQANCHMSA-N	453.398	5.370	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1cccc(C(=O)Nc2ccc(N)cc2O)c1	101016698	GBUSOGAPHGKKOT-UHFFFAOYSA-N	468.682	8.087	30	50	JKEA	
N#C[C@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccc(Cl)c(Cl)c1	1875389098	BTUMYBNXVSCAQN-INIZCTEOSA-N	480.149	5.120	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	717481	UPLNYDVMBKHCPY-OSPHWJPCSA-N	451.563	5.735	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1OC	1077056	NONJCZAGLDBDLF-UHFFFAOYSA-N	472.570	5.663	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1	1156309	HYFXNAAJXATBHU-UHFFFAOYSA-N	463.961	5.629	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1cccc(F)c1)C1=C(CCCC1=O)O2	1157934	HBSRLTNAAGBUCL-UHFFFAOYSA-N	452.909	6.186	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1	1422847	MICJUSALCZARAX-GOSISDBHSA-N	482.030	6.011	30	50	JKEA	
COc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1	4547734	IKJXCHBPKYXHEG-ZIOPAAQOSA-N	450.575	6.213	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Br)cc2)cc1	8905501	LTAXAWRJNWCYQA-LJQANCHMSA-N	499.386	5.314	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1	8926803	KVMSFQOHOZMRPR-JOCHJYFZSA-N	472.522	5.096	30	50	JKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC	95713859	FDWVAQFAMZLCAX-NBNLIBPQSA-N	453.752	7.222	30	50	JKEA	in-vitro
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]12	253501209	ODSSDTBFHAYYMD-AYODGPNYSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(OCc3ccccc3C#N)cc2)ccc1Br	1875351975	OQQOFVLCWJOZEA-KRWDZBQOSA-N	493.357	5.392	30	50	JKEA	
O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(OC(=O)c2ccccc2F)cc1	2325809529	GHUYUXNSXYOPJU-UHFFFAOYSA-N	450.462	5.259	30	50	JKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1	1117732	OFLMAAVELDODPY-UHFFFAOYSA-N	491.642	5.226	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	2747798	FGPZBZHGSQCPEN-MHZLTWQESA-N	494.031	6.375	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	6920383	VHOCUJPBKOZGJD-UHFFFAOYSA-N	452.808	11.014	30	50	JKEA	endogenous,in-man
CCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2	8444067	WIJPZTBAKJNEFB-AFJIDDCJSA-N	454.570	6.464	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	8926928	FRJNRLOEFYVGDY-DCFHFQCYSA-N	473.594	5.797	30	50	JKEA	
C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1	13323374	VQBDQIGKMLQWGO-UHFFFAOYSA-N	460.430	7.052	30	50	JKEA	
C=CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(C)(=O)=O	16424989	FEXUVCDHXYSUGT-UHFFFAOYSA-N	456.951	5.337	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([C@H](C)CC)cc3)c(OC)c2)SC1=S	22242104	NYAVXTDYBZHWRB-YLPLVBRQSA-N	483.655	6.054	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cc(Br)ccc4O)c3c2C1	25580584	NDZUQLYIOYSSII-JWHVREMKSA-N	473.440	6.147	30	50	JKEA	
Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2Br)c(Br)c1F	79128948	CZEFBGCEVOAASZ-UHFFFAOYSA-N	455.924	5.991	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc(=O)c3cc(Cl)ccc3o1)Nc1ccccc1N2	720714	YCHICRPJLQMNCN-IYJVBRSBSA-N	474.969	6.487	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1	1156313	KJHGQSTZGDKECI-UHFFFAOYSA-N	455.598	6.278	30	50	JKEA	
COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1	1429681	DYBWGHMGWISPAM-HXUWFJFHSA-N	460.599	5.815	30	50	JKEA	
Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c(O)c1Br	3087856	KYFHGOMSZZWNET-OPEKNORGSA-N	455.739	6.984	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	9375023	QSGHQKXTRMHCFX-FQEVSTJZSA-N	496.541	5.297	30	50	JKEA	
CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N	20607457	ZRDGVIGPAOJTTK-UHFFFAOYSA-N	450.536	5.268	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	100702084	CMBGPRYQMRBKFZ-QGZVFWFLSA-N	452.879	5.926	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1N	100969893	URTWHPOIIBSXNV-UHFFFAOYSA-N	468.748	7.206	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]	100969904	YNLSNUZXFDLSSF-UHFFFAOYSA-N	498.730	7.532	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC(C)C)cc3)CC(=O)O4)C2=O)cc1	217703937	QPVNQDUSIXVNMV-UTKDAVAPSA-N	456.494	5.540	30	50	JKEA	biogenic
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	253508396	FXBIRHRIYHYRSO-JVYUDLERSA-N	460.536	6.471	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492753	FZUSLKUNPSJCMU-JUYYLGCHSA-N	498.861	10.135	30	50	JKEA	
CCCCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	1772493050	ZFDBVXHVLAYZFS-OHEAVRRGSA-N	481.745	5.600	30	50	JKEA	
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC	681789	VPIVXYCDUKJDGZ-ACSYHNTCSA-N	470.569	6.082	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2)cc1	1201756	IBDCQPONYFIXBR-JIPXPUAJSA-N	457.570	5.543	30	50	JKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21	2290731	XDRZCSMOFLKBPM-UHFFFAOYSA-N	457.368	5.692	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1	2844555	FELMNAXECXXPQZ-DFBJGRDBSA-N	465.590	5.861	30	50	JKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1	4231424	FGPNNJNKQLBXMI-OVVQPSECSA-N	477.586	5.414	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C)cc2)nc1C	16730271	KSTNFWLUZKMYAC-FQEVSTJZSA-N	494.544	5.167	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1	20065898	QFYDHXVWIXQEOY-VWLOTQADSA-N	482.596	5.089	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC	662424	NBINDRAJLBIWMB-HHHXNRCGSA-N	454.526	5.521	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	848153	ONKGDFWLPVMZAQ-NEKDWFFYSA-N	467.540	5.931	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	2771745	HMVAZDRFVWTXGE-OSPHWJPCSA-N	497.638	5.135	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	2775459	TURBGGWVSGUIDL-VWLOTQADSA-N	477.626	5.635	30	50	JKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F	2775877	MZBCAXCLBYPBGE-HXUWFJFHSA-N	467.553	5.606	30	50	JKEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)cc1Cl	2790984	HJZWLYUKZYVUMM-PGGKNCGUSA-N	456.877	5.200	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2	4082182	LOINZOKSWCQRLX-ZOYWYXQUSA-N	472.588	7.245	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1	9271873	QHUFKPVUCOQKLI-FQEVSTJZSA-N	468.734	5.885	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1	16805708	BKZXRQYHBBBJMH-VWLOTQADSA-N	491.971	5.534	30	50	JKEA	
C[C@@](NC(=O)N1CCCCC[C@H]1c1ccc(C(F)(F)F)cc1)(c1ccc(F)cc1)C(F)(F)F	1875306226	YALUUERZWRSTMG-PZJWPPBQSA-N	476.436	6.949	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC	624395	DJDJSRZITWQFQP-RTBURBONSA-N	489.399	5.519	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC(C)C)cc1	666822	SJEVRCWITSAGFZ-PIKZIKFNSA-N	489.612	5.796	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2	710642	INSVBKASFRTAHE-NSYGIPOTSA-N	463.350	6.568	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	1074674	JYSFLFCDAHZSKZ-FNZWTVRRSA-N	479.020	5.719	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1	1168183	LEBYRFGMEHRPSC-UHFFFAOYSA-N	455.598	6.239	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccs2)cc1	2509664	WWUUXIMMSIMKAU-DWXRJYCRSA-N	471.582	5.152	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(-c3ccccc3C)c2C)C1=O	6378645	IHORVBHEJUADAW-JLPGSUDCSA-N	488.609	5.955	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)s1	8837491	ASSNALSYKYFARI-LJQANCHMSA-N	453.951	5.406	30	50	JKEA	
Cc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cccc(C(=O)O)c1	9259673	QMJVQNHKTBHWDF-NDENLUEZSA-N	496.386	5.446	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCCC)cc1	9554063	YFCOMOLRICEVBB-IDISGSTGSA-N	494.031	6.444	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1	16805245	SMIYBVPORFZWGM-FQEVSTJZSA-N	483.977	5.462	30	50	JKEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O	118915891	KRKZQUNPYMHJMV-NCVLMKSPSA-N	463.061	8.595	30	50	JKEA	
CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1	169819979	NBYATBIMYLFITE-LJAQVGFWSA-N	465.798	8.634	30	50	JKEA	in-vitro
Br/C(C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1	252429379	ISGBSPLELUKAAH-FFROYRAFSA-N	458.403	5.796	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c2ccccc21	253415091	ZPGLHFFJMRXQDW-JHHOAVTDSA-N	471.896	5.595	30	50	JKEA	biogenic
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533457	KWAQHRNDGOWNGW-KPEJQHHDSA-N	488.672	5.045	30	50	JKEA	biogenic
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	254569034	GYYVLJASWVPZMX-FKBYEOEOSA-N	460.375	5.591	30	50	JKEA	
C=CCOc1ccccc1CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1	299759893	ONRLODCVSLSMFO-UHFFFAOYSA-N	492.048	5.805	30	50	JKEA	
C[C@@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)Nc1cccc(SC(F)(F)F)c1	1875306174	WMNNIZCXOWBMHV-IBGZPJMESA-N	480.449	7.086	30	50	JKEA	
C[C@H](NC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2cccc(C#N)c2)cc1	2325870694	KSJAWQDGOYJFLA-FQEVSTJZSA-N	492.545	5.832	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	729574	TWQKDUQVTPTQCC-OZAJXLCCSA-N	450.947	6.110	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1	1129924	TUPBOUDSVWWTOV-FYSMJZIKSA-N	451.950	5.780	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl	1156299	YENQJYNBZIVTFC-UHFFFAOYSA-N	477.988	5.971	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	1175778	JAXANOILHBUPHT-PIKZIKFNSA-N	482.555	5.835	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC	1214956	OZDYSMFTQQHNRK-CRYYWNKWSA-N	460.961	6.337	30	50	JKEA	
CCCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1	8445111	PJBRAPMNULBSBF-UVDDSOTQSA-N	496.607	6.405	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1	8905396	JZPUWXDONXIGGZ-LJQANCHMSA-N	452.919	5.144	30	50	JKEA	
COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2F)cc1	9113020	FEWCDUOIAMDRET-PNJMJVHGSA-N	493.560	5.003	30	50	JKEA	
Cc1cc2c(cc1C)N[C@@H](c1cc3c(cc1Br)OCO3)C1=C(CC(C)(C)CC1=O)N2	9311950	CNCLHPPVLNHQET-QHCPKHFHSA-N	469.379	6.017	30	50	JKEA	
Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(N)c12	13959617	SXUBZBSMJPVICR-UHFFFAOYSA-N	496.364	5.637	30	50	JKEA	
O=C(Nc1cccc2ccccc12)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576187	RQSNWKRKWGGSLH-LBPRGKRZSA-N	455.223	5.813	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	97994404	SESVREKBNLLHQM-QGZVFWFLSA-N	452.879	5.845	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118915803	SWKQXKCKMLECFJ-QPMUGXFDSA-N	456.755	8.391	30	50	JKEA	
CCOc1cccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)c(Cl)nc12	225781483	KOWDGYIUVOBRFJ-MUFRIFMGSA-N	467.960	6.652	30	50	JKEA	
C[C@@H]1CC(C)(C)N(C)c2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226074003	DQQOJCJTMMZWBX-WGDIFIGCSA-N	454.618	6.416	30	50	JKEA	
CN1CCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccccc2)CC1	1857799453	CZZSSFXETPRKCI-JVCXMKTPSA-N	473.045	6.456	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	1097614	SDUCGNJMNAKSTA-IIMAJNMQSA-N	496.563	5.461	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	2190463	AKGBUWWALOVERH-HSZRJFAPSA-N	482.374	5.039	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)o2)c1	9113499	IYKBKGFCMOTUNY-UZTOHYMASA-N	461.558	5.444	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1	16294166	VRGKTSHGUKMGRB-RXFWQSSRSA-N	462.565	5.207	30	50	JKEA	
COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(OC)c1OC	16671644	ZRIRDVSTHQGPEG-URGXXBAYSA-N	474.582	6.138	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1C	19800570	QRUHZYLYHUZOMD-BWAHOGKJSA-N	484.625	5.869	30	50	JKEA	
O=C1NC(c2ccc(/N=C/c3ccccn3)cc2)(c2ccc(/N=C/c3ccccn3)cc2)c2ccccc21	22205730	YOHSFDMTLGHWNX-JTOYJDTJSA-N	493.570	6.013	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl	97950679	WHRJGAVBVQGOHN-QGZVFWFLSA-N	468.878	5.545	30	50	JKEA	
O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2cc(F)ccc2F)CC1	328579093	PGNINRBPTPERQL-UHFFFAOYSA-N	492.522	5.127	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	694510	LLCZEDBPVPRULD-NDEPHWFRSA-N	454.570	6.496	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	8400026	LIHYSKAJVRXUJX-WTYVLRPYSA-N	495.579	5.099	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	15745604	XYRSYLVKMNSXRU-KCWXNJEJSA-N	452.554	6.006	30	50	JKEA	
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)CCC/C1=C\c1ccc(-c2ccc(Cl)cc2)o1	33344421	GNYPSIWZPPKCAD-ARHRGINZSA-N	475.371	8.733	30	50	JKEA	
CCCCCCC/C(=N/N=C(/CCCCCCC)c1ccc(OC)cc1)c1ccc(OC)cc1	100165452	HDZGIDHBESSKBT-SZDCHMHBSA-N	464.694	8.618	30	50	JKEA	
CC(C)C(Cl)=NOC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	239038680	DRDBIPOVQDPOHD-UHFFFAOYSA-N	473.723	5.873	30	50	JKEA	
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc3c(c1)OCO3)C2	1213588	DPXWFDJGILDODV-WRHNGFHOSA-N	454.526	5.794	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	2055198	LREUVQCTLKLZKJ-OAQYLSRUSA-N	460.412	5.787	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br	2776139	BIBYABZCDDPSRZ-IRYIGKPUSA-N	494.429	6.152	30	50	JKEA	
CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2	2861692	VLKCTFXFFRTRFC-RUZDIDTESA-N	475.526	5.036	30	50	JKEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCCO[C@@H]3CCCCO3)c2C#N)cc1	6405862	DWRVEMJZTOAVDU-HSZRJFAPSA-N	452.601	5.993	30	50	JKEA	
CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(NC(C)=O)cc3)cc2)cc1	12379607	KUVMVSZFUJBJMK-ZEELXFFVSA-N	452.510	5.396	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1	18126393	GGWFSVRNECHTQT-IBVKSMDESA-N	493.625	5.059	30	50	JKEA	
C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1csc(-c2ccccc2)n1	20161330	GTENQQZWFAFJDW-UHFFFAOYSA-N	462.688	6.639	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2c1CC[C@@H](C)C2	20419172	XDSPJWSHUKZSKP-MRXNPFEDSA-N	478.712	7.042	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)cc(C)c3)c(OCC)c2)SC1=S	22229071	LMCMEQGDRRUZOE-KQWNVCNZSA-N	469.628	5.547	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350312	WFMIEDXFOXOURC-PQOKTMOZSA-N	478.761	9.353	30	50	JKEA	
C=C(C)CNC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1	2325826536	FFJUTLNAZCVRCC-NDEPHWFRSA-N	479.709	5.567	30	50	JKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	672262	JAIHIIJDCNIEES-JCOAXYOVSA-N	496.607	6.405	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	716178	WFLUHNDHWHERFC-RUZDIDTESA-N	481.976	5.459	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	718269	VRJUSSBQRCHZMI-SKCUWOTOSA-N	466.537	5.394	30	50	JKEA	
N#Cc1c(NC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)sc2c1CCCC2	2793236	WTXOIPNQUBRUHR-UHFFFAOYSA-N	491.827	7.290	30	50	JKEA	
CCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC	2840605	ASQONWYMLGDCSV-LJAQVGFWSA-N	455.554	6.617	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)Cc2ccccc2)c1	8971616	LKBAYSIMQXOSIN-MHZLTWQESA-N	489.571	5.772	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	9554112	GTBBOWIFVSZVKJ-VWLOTQADSA-N	485.621	5.056	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)c([N+](=O)[O-])c2)cc1OC	19791207	AWXFXQWURIPOFP-CBZJRKILSA-N	487.512	5.297	30	50	JKEA	
CCCCCCCCCCCCCCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n12	96021481	XVVCLVOBHFKYRO-UHFFFAOYSA-N	474.737	9.205	30	50	JKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118915804	SWKQXKCKMLECFJ-VSDXIXFWSA-N	456.755	8.391	30	50	JKEA	
COc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1	252429497	VOWSVAKPALKBJF-UHFFFAOYSA-N	472.614	6.001	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253530652	OSJWUPILPXIQLP-QBNHWJPLSA-N	497.764	8.036	30	50	JKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)/C(=C/c4ccnn4C(C)C)C[C@H]32)C1	1857525240	GCNCNCPWKSDMMJ-KSXQLWHASA-N	450.623	5.921	30	50	JKEA	
CC1CCN(/C(=N\c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)CC1	2050024987	LXRSCYSXVRNADU-ZXPTYKNPSA-N	455.602	7.426	30	50	JKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	781095	RISRGOPCJLNIQE-MRDQGFSESA-N	478.470	6.414	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O	1062665	WNRLXBGFCIJNEF-MHZLTWQESA-N	471.553	6.092	30	50	JKEA	
CC(C)(C)O[C@@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@@H]1c1ccccc1	2518900	QYVPAJLNVIFYBJ-DITALETJSA-N	458.601	7.675	30	50	JKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4637227	OKNRQGVOSVGBKJ-RXFWQSSRSA-N	470.519	5.965	30	50	JKEA	
C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O	8461779	JWDXCGIVWIVQDZ-BUVRLJJBSA-N	470.550	5.144	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013541	CDDLSPCRYBWBGS-DCFHFQCYSA-N	486.974	6.479	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc1	12411788	ZMRAMRAQNCUELB-MMTVBGGISA-N	463.581	6.632	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	12416346	KCWKOCBFUFAVRI-DWXRJYCRSA-N	488.584	5.896	30	50	JKEA	
C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(F)cc1	16212726	GJGPWQJJJZAMDX-HZHRSRAPSA-N	458.489	5.239	30	50	JKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1OC	18276474	DMSHKABARRUGQC-PMERELPUSA-N	496.607	6.090	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1	19809003	WBORJUFEOBSVPB-HJPURHCSSA-N	473.685	5.776	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)o1	632750	OIHLPEJCKIOBBO-VWLOTQADSA-N	466.493	5.554	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)sc2c1CCCC2	1144817	LREZEECXIQLMMI-UHFFFAOYSA-N	464.403	5.321	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1	1158419	AKOISQVLWMHDAZ-UHFFFAOYSA-N	461.533	5.457	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2sc3c(c2c1=O)CCC3	1772308	KYOBJFPHRYZYQE-UHFFFAOYSA-N	489.666	5.824	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S	2672515	RVZQSMFQFHPYQQ-FCQUAONHSA-N	499.101	6.819	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1OC	8689990	FFTMSDLPYLNMKX-VMPITWQZSA-N	457.276	5.175	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	12416344	KCWKOCBFUFAVRI-QYBDOPJKSA-N	488.584	5.896	30	50	JKEA	
Clc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/Nc3ccccc3)cc2)cc1	16675666	LQXHXYRUXUUGOM-AWUWXFTQSA-N	450.973	7.142	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccncc2)cc1	19760742	QSIMVHYUETVKLU-OUTSHDOLSA-N	494.591	5.238	30	50	JKEA	
CCCCNc1nc(CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C(=O)OCC)s1	20607353	BIQVWAHKUAAGFC-UHFFFAOYSA-N	458.531	5.418	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)cc1OC	25584662	OFCOWEVKFPSOIL-LJAQVGFWSA-N	472.654	6.074	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100557379	POKVBZOMKTUNLC-JIPXPUAJSA-N	475.585	5.265	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8414901	CIQFOLJJJDAKOJ-XHCCPWGMSA-N	486.974	6.479	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccc(Br)c4)c3c2C1	9014086	TYPYRPNVTQBBDX-PZIWGWIQSA-N	457.441	6.441	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	9301975	MLLOYLNPLIJNGI-GOSISDBHSA-N	454.737	5.262	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	20123890	PUVLFWZMQFVAOW-BXKMTCNYSA-N	453.941	5.792	30	50	JKEA	
CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(Br)cc1	25763197	ADVMMVMIWOSHNK-QMWXAGRJSA-N	453.380	5.664	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCc2ccccc2)CC1	52538843	ZFHIKNWOVUHUQF-UHFFFAOYSA-N	451.618	5.375	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2OCc2ccccc2)C(=O)C1	100005133	IUBCPQXNWONRMD-AREMUKBSSA-N	474.597	6.125	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1	101124554	MVTVCNPIGGBAHB-OEZHIIBRSA-N	483.655	6.453	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O	828731	YMTGNPCGBRKDCI-QHCPKHFHSA-N	450.332	5.990	30	50	JKEA	
O=C(CO/N=C/c1ccccc1O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)c1ccco1	2897167	AOUJGUGULPXLHY-CSLYNHGHSA-N	454.526	5.349	30	50	JKEA	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1	6812420	VQLXKPDHDKPGBC-KZJCWCHPSA-N	494.661	5.246	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8415458	PXHCHIKOQWHYOY-AFMDSPMNSA-N	471.507	5.360	30	50	JKEA	
COc1cc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	20568771	OZIBGJYWKYTZFN-VWLOTQADSA-N	483.605	5.192	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1	138027444	RJUQCBIBXYNAMX-DYAGGBNNSA-N	461.558	5.104	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC(F)F)c3)CC(=O)O4)C2=O)c1OC	218046873	XGMQDGFSZWNWIT-UMUMUWHJSA-N	494.446	5.362	30	50	JKEA	biogenic
CCOc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)ccc1O	662441	HBORTIMBHXEJPZ-MHZLTWQESA-N	454.526	5.608	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(N(C)C)cc2)cc1	666777	CMGSEXFGMREMJR-AREMUKBSSA-N	474.601	5.109	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1	718075	FCXMYSOIAGWBFT-JWIGPWBQSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	997812	KBBYLZOEDSNLOJ-AREMUKBSSA-N	471.513	6.018	30	50	JKEA	
CCC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	2078701	LXSNHLIASGJDJQ-UHFFFAOYSA-N	494.554	7.474	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	2776223	YYCPKEYMUVSLEI-QHCPKHFHSA-N	466.375	5.203	30	50	JKEA	
COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1OC	2779487	WNFAXEBSNIXYAP-UHFFFAOYSA-N	483.593	6.373	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)c2C#N)C1	2793702	FPUKGEMBUJCKSP-QGZVFWFLSA-N	497.462	6.030	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(Br)cc3)cc2)C2=C1CCCC2=O	2999204	MYZXUXNOJGJUOG-UHFFFAOYSA-N	492.413	6.071	30	50	JKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2ccc(Br)cc2)n1	4046296	WBYPKYIVKUSOON-UHFFFAOYSA-N	480.431	6.411	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	18137777	ZVXNSLLIGIHBLO-QHCPKHFHSA-N	456.508	6.504	30	50	JKEA	
CCCNc1nc(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C(=O)OCC)s1	20607361	GYVCYVLKCHHSRY-UHFFFAOYSA-N	496.536	5.979	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(F)cc2)cc1	801143	LQWQHTYRTRCYGG-PIKZIKFNSA-N	489.587	6.072	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	847993	DXFKKXSULLBBRN-CLOONOSVSA-N	494.429	6.010	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	1175777	JAXANOILHBUPHT-LYZGTLIUSA-N	482.555	5.835	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1	1431224	IINUICUEPWMUFS-PPHZAIPVSA-N	492.015	6.196	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1	2758348	GWGOQOOSTNLRAM-NDEPHWFRSA-N	481.592	6.066	30	50	JKEA	
N#Cc1c(-c2ccco2)cc(C(F)(F)F)nc1SCC(=O)Nc1c(F)c(F)c(F)c(F)c1F	2807802	SXLUUQZPTQVSDZ-UHFFFAOYSA-N	493.335	5.658	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC	2925265	YOTDXZXFQJXATM-DWXRJYCRSA-N	496.003	5.672	30	50	JKEA	
Clc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/Nc3ccccc3)cc2)cc1	16675665	LQXHXYRUXUUGOM-LUJVFJMUSA-N	450.973	7.142	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O	709613	RCAUWRILWVSLSD-JWIGPWBQSA-N	486.524	5.118	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)c1	1130438	FTUNJPPECWDGPG-QTEAWJPNSA-N	462.549	6.319	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S	2305163	GTFJPQDCIVXIQB-ULJHMMPZSA-N	489.666	6.414	30	50	JKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(F)cc2)cc1	2963226	JTTJCIXUEGISKI-IANOAQMISA-N	491.606	8.225	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCOCC1)CN1CCCC1=O	8398468	LJZBSFOCNWBHGZ-VWLOTQADSA-N	466.707	5.334	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013702	QFUWBHOZSNHTJE-MUAVYFROSA-N	480.583	6.388	30	50	JKEA	
CCCCCCCCCCCCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1	100697383	FPPJIQODTAUZID-UHFFFAOYSA-N	457.456	8.292	30	50	JKEA	
CC(=NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1c(O)ccc2ccccc12	252678926	HSVWVJCZRWETLY-UHFFFAOYSA-N	483.369	6.754	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1	630738	JKVBIGNBJCPDMO-WXTAPIANSA-N	475.386	6.437	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)on3)c2C#N)cc1	663432	YBGIPSPZNZOEII-UHFFFAOYSA-N	456.527	5.323	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1132153	HEZBLDGUJYBPTL-MZNJEOGPSA-N	487.493	6.158	30	50	JKEA	
C=CCn1c(CCNC(=O)c2cccc(C)c2)nnc1SCc1ccc(Cl)cc1Cl	2859253	JJJPTHQCANPRBW-UHFFFAOYSA-N	461.418	5.344	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCCCCCC	8398508	FTCHAJCMGDUCJK-UHFFFAOYSA-N	462.704	6.183	30	50	JKEA	biogenic
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	8894593	QGTXBAGDCMOHLM-FQEVSTJZSA-N	491.550	5.611	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1	9359476	UPAJZNFCZMYQMN-YZGDDWERSA-N	455.510	5.195	30	50	JKEA	
C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)c2ccccc2)cc1	12379156	WJBGKOHCNGCHPU-UHFFFAOYSA-N	451.555	5.547	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12447667	UGWXEXUCVFLPAR-NIYFSFCBSA-N	472.585	6.196	30	50	JKEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1	14878890	SVTHYNJPTGTKLQ-UIOOFZCWSA-N	467.573	5.201	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)c(Br)c1	16392888	YFFKUXLBDZLCHM-FDDCHVKYSA-N	466.375	5.292	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccc(Cl)cc2)c1	25695001	BBBSVFQCTJIVHL-XMMPIXPASA-N	465.977	5.696	30	50	JKEA	
OC1(CC#CC[N@+]2(Cc3ccccc3)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	239433560	XZLPSADMVMLMJD-WHMAPKLYSA-N	470.636	6.501	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	257347733	RYLQXYGKSQBUBH-KIULXQBFSA-N	486.718	6.707	30	50	JKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc(OC)c1OC	729488	BRFJDWFXQRLKHK-CBZJRKILSA-N	490.987	6.345	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccncc2)cc1	853788	PUARWPKLEFMKBM-LXFBAYGMSA-N	480.564	5.195	30	50	JKEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br	1121631	TZJYDLWEYLFSHJ-UHFFFAOYSA-N	487.423	5.153	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1	2771890	VMBBLJRKDHJQOB-BCHFMIIMSA-N	496.003	5.672	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2774591	HRNIPXWAAHLMOL-HOYKHHGWSA-N	470.396	6.308	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	2788684	VXHJHVFOLDQHDX-NBGIEHNGSA-N	482.045	5.998	30	50	JKEA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(C(C)C)c1	3045097	DUAIHWURQCWIGF-UHFFFAOYSA-N	497.492	6.506	30	50	JKEA	
CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1	8214636	NQHNLNLJPDMBFN-UHFFFAOYSA-O	483.673	6.321	30	50	JKEA	investigational
C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O	13882290	IZMIVWZHWJVVMY-OAQYLSRUSA-N	472.010	5.036	30	50	JKEA	
CCn1c2ccccc2c2cc([C@@H]3C(C(=O)Nc4ccc(F)cc4)=C(C)NC4=C3C(=O)CCC4)ccc21	16293928	WWFXGZXHAJCJFU-GDLZYMKVSA-N	493.582	6.560	30	50	JKEA	
CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	20175579	PINDMLNUGUJJRF-HSZRJFAPSA-N	451.523	5.538	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1	35973807	RYCXKTQRCATCCL-OKDKDVNESA-N	484.423	6.697	30	50	JKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@@H]12	230217266	IFMNPHXKQINIIN-LEAYGTGRSA-N	452.598	6.214	30	50	JKEA	
CC1(C)/C(=N/O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C	252694089	HYYIFEJGPOPWTL-FJARUWMBSA-N	469.710	7.234	30	50	JKEA	biogenic
C=C(C)COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1OC	263585345	HQKMRDSJBFVOKZ-AREMUKBSSA-N	485.584	5.386	30	50	JKEA	biogenic
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	673723	XOQCXPLBVAENSH-HHHXNRCGSA-N	485.540	6.408	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	848048	NZUTZLJZQQMBTQ-KBMIEXCESA-N	465.977	5.606	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(NC(C)=O)cc2)cc1	1026722	SJEVBVCNNRYXNA-PIIWDFAUSA-N	453.542	5.633	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCC2	1430776	GTGYPLULMOJKFU-INIZCTEOSA-N	471.409	6.333	30	50	JKEA	
O=C(N/C(=N/c1nc(=O)cc(CSc2ccc(Cl)cc2)[nH]1)Nc1ccccc1)c1ccccc1	1865621	UDRDFUMXZFLKPS-UHFFFAOYSA-N	489.988	5.245	30	50	JKEA	
C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)ccc1C	2191694	AOJXUERAKOGAQN-UHFFFAOYSA-N	470.598	5.347	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2775394	AKISHPAFWCATEC-IDISGSTGSA-N	459.561	6.063	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2	16294094	BMTWDQARBLWGBO-PIKZIKFNSA-N	483.564	5.783	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1OC	18106353	BCVNRUWVBAVXIF-LDLUVENISA-N	494.547	5.790	30	50	JKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1	19880894	SAUFFGPUSLPGEA-CUNXSJBXSA-N	490.669	5.411	30	50	JKEA	
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O	32790761	XGCJRRDNIMSYNC-INVBOZNNSA-N	454.651	7.495	30	50	JKEA	endogenous,in-man
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)cc1	239173802	ORXXIQOYLFEABT-SZFUDVHCSA-N	450.604	6.494	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)COC(=O)CCc1ccccc1	252680151	WPQKMAWYKDSBAX-WYMDQGHQSA-N	462.630	5.880	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc3ccccc23)cc1	710562	VEIVWQIPINGPQX-MHZLTWQESA-N	453.538	5.560	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	1140969	WTCKMRGBIJJNQE-KDYSTLNUSA-N	485.605	5.862	30	50	JKEA	
O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(F)c([N+](=O)[O-])c1	2990586	LVIVSQBIJQNCOV-UHFFFAOYSA-N	458.261	5.284	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(S[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C	8398518	XGEQALSXUGXQGY-NRFANRHFSA-N	478.747	6.795	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccccc2OC)CC1	12040915	ZAXOANYDCQXBDD-UHFFFAOYSA-N	469.054	5.798	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	19771467	JKKBXKAROXUOPZ-SSOJOUAXSA-N	481.976	5.282	30	50	JKEA	
CO[C@@H]1C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@H]1OC	95851254	MDLQEORKYVBTDV-SFYXMPOPSA-N	456.667	7.021	30	50	JKEA	
Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc2n1Cc1ccccc1Cl	245226968	UOCUAURUGNTJOU-OCNNJCGASA-N	469.972	5.038	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@](O)(C[C@@H]3O[C@]34[C@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@]324)C1	257349813	RNDSCFXAHGRQTL-BMEZBMQWSA-N	488.709	5.663	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(F)c2)cc1OC	709749	BNVMNDMPSBCPFO-XGCWNURASA-N	462.496	5.962	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1	2542952	IFWGUALKOWSQMV-RDRPBHBLSA-N	483.593	6.087	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	8398383	RQUHFCIFLMAVCH-UHFFFAOYSA-N	487.733	6.285	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8414898	CIQFOLJJJDAKOJ-WINIVTDRSA-N	486.974	6.479	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC3=NC(C)(C)Cc4ccccc43)c2C#N)cc1	8846811	AETMAMHUYNEGCH-UHFFFAOYSA-N	489.644	7.212	30	50	JKEA	
O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1	16675653	STHQIMCZKDTVNE-NMRWETQTSA-N	456.954	7.409	30	50	JKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@H]12	252585387	IFMNPHXKQINIIN-NHTQKCBISA-N	452.598	6.214	30	50	JKEA	
C=CCc1ccccc1C(=O)N[C@H](CNC(=O)[C@@]1(CC=C)CCCN1C(=O)OC(C)(C)C)CC(C)C	1875293965	JAALXJSMUORLSU-MUAVYFROSA-N	497.680	5.022	30	50	JKEA	
N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1	2945724	GLRYGWAOQPOYTH-UHFFFAOYSA-N	461.477	5.110	30	50	JKEA	aggregator
O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12	3002385	NGYHSDIIGQKDQM-UHFFFAOYSA-N	468.332	5.825	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O	8437189	AXOMEISNHXCJDZ-DEOSSOPVSA-N	481.976	5.198	30	50	JKEA	
COc1ccc(N2C(=O)CC[C@]2(C#N)c2cc(Br)ccc2OCc2ccccc2)cc1	12420826	YHMLEXMSOVCTMX-VWLOTQADSA-N	477.358	5.583	30	50	JKEA	
C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc2ccccc12	14058414	WJTSBBSCCMWJHF-UHFFFAOYSA-N	455.008	5.408	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762640	JSWLGXVJSXIICK-FIPFOOKPSA-N	480.564	5.065	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCCCOc2ccc(OC)cc2)SC1=S	22257813	MKFBAGXMQFTTDD-RCCKNPSSSA-N	476.019	5.584	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	100499124	PJCSWJPMARAIJU-KRWDZBQOSA-N	452.879	5.845	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253590239	SLJTWDNVZKIDAU-SDUGXNGKSA-N	454.695	7.298	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	2063642	MGSLRDNONMZHPV-HSZRJFAPSA-N	484.423	6.383	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccc(Cl)cc1	2542727	SZQSUIVWQOMAHN-RWPZCVJISA-N	477.948	6.172	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2727256	XFXYOSXCRBTCPS-KOSHJBKYSA-N	469.578	5.217	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	19770192	BELUHBIMHWJRBB-IQGLISFBSA-N	496.003	5.670	30	50	JKEA	
CCN(CC)CCNc1ccc(/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c2ccccc12	71767268	AVCIKSGHBXMRGI-WPWMEQJKSA-N	450.539	5.270	30	50	JKEA	
CC1(C)OB(c2ccc3ccc4c(B5OC(C)(C)C(C)(C)O5)ccc5ccc2c3c54)OC1(C)C	200766590	LATPBRSZRSCCLB-UHFFFAOYSA-N	454.184	5.182	30	50	JKEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]21)[C@H]1C(=O)C(Cl)=CC(=O)[C@@H]41	252441340	RBMXOEUCEBPGAY-NYUGUWORSA-N	459.026	5.491	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499403	GFSADSWYLWESJW-HPQYZXTGSA-N	453.667	5.862	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	255259155	PHMKDBZGQWXPAZ-MZFJGDBOSA-N	458.727	5.970	30	50	JKEA	biogenic
CC(=O)NC[C@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	1857524674	SHGJAPHTPAAVEC-SALLHABLSA-N	453.667	5.214	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2c(Cl)cccc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC	624432	YSCNOEHPPFJGOZ-QZTJIDSGSA-N	489.399	5.519	30	50	JKEA	
O/C(=N\c1ccccc1/N=C(\O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1	634829	SQDHXRWVGFNSCX-UHFFFAOYSA-N	484.170	7.615	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1	2085388	KZKAEMSTYUFCJP-FNZWTVRRSA-N	496.003	5.290	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccs1	2758856	QLFKMAFARAMOLE-BVZFJXPGSA-N	483.655	5.415	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1	4080657	DWLJVBSLOHQBOS-HPGBDJQBSA-N	498.966	6.435	30	50	JKEA	biogenic
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1	8450789	RNDFNMJQZQDEQD-ZOYWYXQUSA-N	478.636	7.476	30	50	JKEA	
C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12	12560378	IMUXZKAKKXEGDZ-ALQBTCKLSA-N	499.643	7.627	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	15745599	XYRSYLVKMNSXRU-ONOMSOESSA-N	452.554	6.006	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	19772454	MTWHQAGVRJHPHU-WNCULLNHSA-N	471.597	5.680	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c4ccccc4n(C)c3c2)C2=C(CC(C)(C)CC2=O)N1	25783866	FERJJKIUHMKVPP-MUUNZHRXSA-N	490.607	5.969	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1	101357915	ONZIXUIFJLCXEJ-HHHXNRCGSA-N	498.770	7.339	30	50	JKEA	
COc1ccc(Br)cc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	239235700	WNEPDZYDHJVUAB-UHFFFAOYSA-N	462.391	5.179	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)sc2c1CCC2	1067445	ZYPBENLUDJHADV-UHFFFAOYSA-N	461.550	5.737	30	50	JKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4210695	ILGMZXYXLKKDAY-AFUMVMLFSA-N	484.986	5.395	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	8952287	VUOMEUGLWKEUEC-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S	9044007	AISXBMLPUUKADH-HKWRFOASSA-N	495.651	5.255	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(Cl)cc1	9319554	OIVHRCSQXFRAKW-NDEPHWFRSA-N	471.000	6.726	30	50	JKEA	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	10324086	NMUWYKJTBHWRBY-UHFFFAOYSA-N	472.945	5.519	30	50	JKEA	
Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c(O)c1	13304969	SVPWINCGZXFGRR-AFUMVMLFSA-N	461.319	5.430	30	50	JKEA	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533459	KWAQHRNDGOWNGW-OIYPJAFISA-N	488.672	5.045	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1	257359243	ZEXMJPXGJRWQQK-AXSVVMTNSA-N	454.695	7.113	30	50	JKEA	
CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(/C#N)c1ccccc1	2510684	UVLBAEYPKCVCLV-ULPWCQAASA-N	478.311	6.094	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757909	REWDVTGENHXHJC-ZBLYBZFDSA-N	476.016	6.578	30	50	JKEA	
Cc1cc(-c2ccc(/N=C/c3ccccc3Cl)c(C)c2)ccc1/N=C/c1ccccc1Cl	2839583	JLEVSSKOGLYPBF-LTTYKRRRSA-N	457.404	8.778	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4065035	UKRKJPBKQJBGPZ-KDYSTLNUSA-N	475.585	5.407	30	50	JKEA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1	8809715	POZBOBRDTVYSRJ-CYXNTTPDSA-N	465.940	5.633	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	9730581	FVBSHLIHKBNQQT-YBEGLDIGSA-N	465.314	5.445	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OCc1ccccc1	12385065	RQGYLJXDHNPZEM-NREPNLDQSA-N	468.553	5.497	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	15276852	KCYJTVJYLCGTLG-UZUQRXQVSA-N	466.559	5.278	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc3n2)cc1	16731624	HILWQAZMUGANGY-UHFFFAOYSA-N	488.918	7.014	30	50	JKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1csc(-c2cccc(C)c2)n1	20417609	RHTJAZFWJURYPQ-UHFFFAOYSA-N	476.671	6.891	30	50	JKEA	
COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(Cl)cc3)NCCc3ccccc3)C2=O)cc1	100607894	ZVZFIBNMLLOJAG-HSZRJFAPSA-N	494.016	5.234	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	651673	OTPOSBILVPHWGM-YEBMWUKDSA-N	495.398	6.219	30	50	JKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C#N)c1C	995186	OJHUHLLPBFTOGS-UHFFFAOYSA-N	488.638	6.248	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	1220939	OUAPUKIAMGRLMR-QFIPXVFZSA-N	488.422	5.548	30	50	JKEA	
C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1	1748767	JVXNCDAZRJZWQB-UHFFFAOYSA-N	454.599	5.583	30	50	JKEA	
COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530557	SXWOTEMROBZNEI-DHRITJCHSA-N	480.417	5.352	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)/C=C/c1ccccc1	2542941	ALPNYPCVSUXIIE-OQUGPSRRSA-N	465.962	5.288	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1	2841493	PHUMXRXYEVVIJT-PMERELPUSA-N	475.544	6.741	30	50	JKEA	
COc1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1	22077382	BIBSHKDBNFFOIO-HSZRJFAPSA-N	494.016	5.234	30	50	JKEA	
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1	38226503	ZGBGPEDJXCYQPH-UHFFFAOYSA-N	451.530	5.039	30	50	JKEA	in-vitro
CCCCCCCCCCCC(=O)N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97976994	PSICXPSWNJNPSC-QHCPKHFHSA-N	471.900	7.985	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2C(F)(F)F)cc1	710634	QGNWNTAXJIVLHI-QHCPKHFHSA-N	471.475	5.425	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1OC	812911	NKQSOOLNQUGKHI-XDBZFTIUSA-N	486.568	5.701	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1	857639	VNWBBZLKGQYBDB-GDLZYMKVSA-N	466.581	6.429	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)nc21	1117039	CDLOJVSCQHCJNQ-UHFFFAOYSA-N	472.599	5.328	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1coc2c(Cl)cc(Cl)cc2c1=O	4064325	XGAPCVBRQRLZNI-NRFANRHFSA-N	455.341	6.322	30	50	JKEA	
O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1c1ccccc1	16667723	RQAOYTLAJIFOHL-HXNPFYCNSA-N	467.506	6.663	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	35973794	BNQFGZIJEPHMLQ-CQSIOLINSA-N	460.530	5.298	30	50	JKEA	
N#Cc1ccc([C@H](NS(=O)(=O)c2cc3c(cc2Cl)OCCCO3)c2ccc(Cl)cc2)cc1	1875343737	SQSDIBVOVPHQPH-QHCPKHFHSA-N	489.380	5.094	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2758246	INNQNHQEXVCSJO-SFBLDSMTSA-N	458.602	5.456	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2775757	BUPHCGUYSWBRJK-XOETXKDRSA-N	493.987	5.772	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccco1	2837632	KMEWLSYWFNJPAQ-AWEZNQCLSA-N	469.636	5.373	30	50	JKEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)ccc1OCc1ccccc1	9320431	QQYKUODHMSCRNT-AFUMVMLFSA-N	450.951	5.357	30	50	JKEA	
C=CCn1c(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1ccncc1	13766230	LUAYZONDOCLWNV-UHFFFAOYSA-N	471.973	5.839	30	50	JKEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(C)c1	17085002	XYEVOKXWXJWVIF-KHUIZHDGSA-N	457.983	5.112	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760483	FLWOOBRCULHABD-JIPXPUAJSA-N	457.570	5.630	30	50	JKEA	
COc1ccc(Cl)cc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1	25694962	DGOFKEJVDJIDOV-UHFFFAOYSA-N	480.004	6.582	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97994411	JPKVKNDBMQFUPY-INIZCTEOSA-N	473.297	6.190	30	50	JKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N2CCOCC2)c(N)c1	100969862	PESPQZOGKWBKAF-UHFFFAOYSA-N	481.747	5.865	30	50	JKEA	
CC(=O)O/N=C(/C)[C@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C	253499386	FVBBCEGWZXAGFB-PEMGAKDVSA-N	491.628	5.861	30	50	JKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)[C@]3(CC[C@]4(O3)[C@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)C[C@@H]3O[C@@]342)C1	257349158	MAEFYARHNICCEE-GLEISZHXSA-N	472.710	6.692	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781245	RGVRSVNSYCTZOW-VOIUYBSRSA-N	475.566	5.168	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O	1155585	IPSHTUJRJRRVPR-ZLOXQWCVSA-N	497.414	6.204	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)sc2c1CCCCC2	1430173	PRFHWXKRLPEXFW-SFHVURJKSA-N	484.543	6.435	30	50	JKEA	
Clc1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1	8386786	FMXKFJFONBKMMO-YZSQISJMSA-N	465.989	5.212	30	50	JKEA	
O=C(/C=C/c1ccccc1Cl)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1	25558071	LGWLCLAZWRUTOE-VGOFMYFVSA-N	477.763	5.766	30	50	JKEA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(C(=O)OCC)cc1	101016041	GKFZHQSEYJEFJU-UHFFFAOYSA-N	457.567	6.870	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	717482	UPLNYDVMBKHCPY-BXKMTCNYSA-N	451.563	5.735	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)cc1	797833	SAGAEJFJFHKLCA-DEOSSOPVSA-N	455.485	5.146	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	1107179	ADWOICVCYRZZCG-CBZJRKILSA-N	471.513	5.592	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(C)cc2)cc1OC	1217775	AFPVZZSKVSWGFM-CHJDUVSTSA-N	482.580	5.933	30	50	JKEA	
Clc1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1	8872308	KGTLEYODXDKGIX-OGLMXYFKSA-N	481.947	6.718	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O	9176508	OFXIUARDXBRISC-OAQYLSRUSA-N	469.415	5.203	30	50	JKEA	
CCOc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2	12412456	KLEOVCFPJKWHOY-FQEVSTJZSA-N	488.653	6.451	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1	14742029	VQYRHNSMGBNOHC-SIKLNZKXSA-N	490.604	5.411	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760455	TYADCZUONSYQFA-KDYSTLNUSA-N	486.568	5.832	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	257350547	YHJLHWNJZIEBNI-WQCPKWSCSA-N	484.658	5.416	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2774589	HRNIPXWAAHLMOL-MHECFPHRSA-N	470.396	6.308	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2792794	XXUYJCYBONORAW-QMHKHESXSA-N	457.617	5.139	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC	2814417	MXSHXPDUJXMSKL-HAVVHWLPSA-N	485.536	5.235	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1	9235633	KPMMGPZCUMRVSG-JOCHJYFZSA-N	483.351	5.484	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416405	NLAHVCONVHWDLH-OYLFLEFRSA-N	464.587	5.949	30	50	JKEA	
COc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)cc2Br)cc1OC	19893651	MMOJMXAKPDLGNF-AATRIKPKSA-N	486.156	5.142	30	50	JKEA	
C=CC[C@@H](C(=O)N(CC=C)Cc1ccc(OC)cc1)c1ccccc1I	43214616	CZKXLQHXKGCDSO-HXUWFJFHSA-N	461.343	5.174	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N/O)[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	257350497	XVMUKKUTHYOZKD-HLBRKFCLSA-N	457.699	7.400	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	651956	NYHUOVDGHFNILE-IADCTJSHSA-N	499.607	5.849	30	50	JKEA	
CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	657991	ZILNSNAOJHRWIG-UHFFFAOYSA-N	457.998	5.721	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	1201920	MHSHLKOFHPUNPT-SKNUGPPASA-N	461.558	5.104	30	50	JKEA	
O=S(=O)(c1ccc(/N=C/c2ccccc2Cl)cc1)c1ccc(/N=C/c2ccccc2Cl)cc1	2161784	VFUGEVYQDXSIKC-YAGSLNJISA-N	493.415	7.327	30	50	JKEA	
C[C@H](c1ccccc1)N1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2404340	PYBIVMQQUMNHIC-SGANQWHYSA-N	488.481	5.103	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F	2776102	DYULDBTVRKHHRN-KBMIEXCESA-N	465.590	5.484	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(Br)ccc1F	4617422	AITRKWKKHANSIN-ZSEKCTLFSA-N	490.394	5.574	30	50	JKEA	
C=CC[n+]1cccc(-c2cc(-c3ccc(Br)cc3)c3c(ccc4ccccc43)n2)c1	6192766	QMEKFJRFTMUQQZ-UHFFFAOYSA-N	452.375	6.958	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cccc(OCc3ccccc3)c2)C1=O	6378672	WQBCUAUAOYNPQB-ULJHMMPZSA-N	487.577	5.818	30	50	JKEA	
Cc1nn(-c2ccccn2)c2c1C(=N/c1ccccc1Cl)/C(=C/Nc1ccccc1Cl)CC2	8387196	LAZQRUHEHKIIQV-AXBCNCRSSA-N	474.395	6.946	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1	8443832	NWNZNPKRSXQYGO-AREMUKBSSA-N	470.525	5.808	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nccc(-c4cc(Cl)cc(Cl)c4)n3n2)sc2c1CCCC2	13644869	PKKHSXSFTJGJJV-UHFFFAOYSA-N	468.369	5.767	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c2ccccc21	263586232	ROQQCFZQKZXXGH-SPEMGEGKSA-N	488.499	5.489	30	50	JKEA	biogenic
Cc1cc(Oc2ccc(CNc3oc(COc4ccc(F)cc4)nc3C#N)cc2)ccc1Cl	1857800632	MHWUOXCCFCYBBB-UHFFFAOYSA-N	463.896	6.631	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc23)cc1	1143454	CKUFYMAAKFPTAS-JOCHJYFZSA-N	471.538	5.181	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1	1445923	BFVDFZIKBBKTIB-MNNSJKJDSA-N	462.593	7.237	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1	2190486	PAUMZUYVXBNOEQ-DEOSSOPVSA-N	467.512	5.191	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1	2775256	BBLWDVJIXBQFOU-AREMUKBSSA-N	477.626	5.530	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2784322	ZMPXKDDDPQKLDF-BTYSJIOQSA-N	495.575	5.376	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1	9046510	CKPXAMREKCCELD-HSZRJFAPSA-N	486.549	5.405	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(OC)c(OC)c2)cc1	9058959	CUIQSYULMXNJDN-DFXYEROKSA-N	498.579	5.633	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013573	NWBJTZQCIDKQJU-DCFHFQCYSA-N	486.974	6.479	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	1221323	KIMJOGAPCJQOOT-DEOSSOPVSA-N	494.975	5.638	30	50	JKEA	
CC1=C(OS(=O)(=O)c2ccc(C)cc2)C(C)(C)[C@H](c2ccc(Br)cc2)OC1=O	2321445	IKPXAUIVECDOFG-IBGZPJMESA-N	465.365	5.061	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12	2775373	DLIHXJVNVQFYOR-RNWIMVQKSA-N	481.592	5.781	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O	9851110	CLEFBRWOUPPWTB-DEOSSOPVSA-N	492.487	5.116	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	16293768	OEHXTJOFLMLLCM-HSZRJFAPSA-N	479.418	6.000	30	50	JKEA	
CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1	16730219	SEFNFGZGFWHZMV-UHFFFAOYSA-N	485.531	6.549	30	50	JKEA	
C/C(=N/OC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)c1ccc(C(C)(C)C)cc1	20562387	CDQJVQXKKSOKKT-QXPFVDMISA-N	450.582	7.397	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	101016833	IFODRVJDFJCAOU-UHFFFAOYSA-N	490.688	5.497	30	50	JKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(Br)cccc4c3)n2)cc1OC	2325866444	LDQUFIZRJQKZGP-GOSISDBHSA-N	493.382	6.233	30	50	JKEA	
CC(=O)Oc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	718104	XLODKTCTUZNULE-ZTOMLWHTSA-N	466.537	5.532	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(O)c2)cc1OC	1122895	PVMFXSODUXWBND-ADXZGYQBSA-N	486.568	5.788	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2879842	PMHUSDMZRWATIA-UHFFFAOYSA-N	496.942	5.755	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3ccco3)CC2=O)N1	16294155	PXNKFBJRHXCRJP-DNOBIOAJSA-N	499.563	5.542	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	97950761	XGUDXQFPCMDMGE-DEOSSOPVSA-N	491.975	8.619	30	50	JKEA	
C[C@H]1[C@H]2C[C@@H](C/C2=C2C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])/[C@H]3C[C@H]/2C(C)(C)[C@@H]3C)C1(C)C	225300106	URLXFCSQYNJUIV-ZGYCSKDHSA-N	466.582	6.582	30	50	JKEA	
CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253501635	GXDRQKRSEWVQDF-HJKXMAOMSA-N	481.633	5.381	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	1122171	HCUVFUWSRLXEFP-QTEAWJPNSA-N	462.549	6.319	30	50	JKEA	
CCOc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C=O)ccc1O	1165521	MQGXRUKDKNWIJF-WRONEBCDSA-N	484.552	5.330	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC	1431988	SIWVMCVMWLBSQT-SFHVURJKSA-N	476.598	5.433	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F	2775564	XNDIAJUPNYILCA-AFMDSPMNSA-N	495.616	5.492	30	50	JKEA	
O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	6996998	HKLRJXIQZJHLAR-WQRHYEAKSA-N	456.932	6.412	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1	20323646	AAEZKSQJJOVEJY-MUUNZHRXSA-N	482.555	6.011	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O	253501632	COCUESNLFPKATM-SKIBBPJXSA-N	454.611	5.883	30	50	JKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525137	RYQULPXHTIMWNN-FOWUDOCBSA-N	456.755	9.028	30	50	JKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	1077929	RIRMVDIRMSDVAC-XGCWNURASA-N	454.482	5.124	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC2CCCCC2)c(OC)c1	1441281	FBIJWAOGGQEIPA-RUZDIDTESA-N	467.606	5.574	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1Cl	2544453	BUAGGBVUNIQQAM-RWPZCVJISA-N	494.403	6.686	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	8413908	ZCXXZPUHCVRVDO-OAQYLSRUSA-N	494.414	5.665	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OCc3ccccc3)c2)cc1	16294119	QOWOCFODGFPMGB-LJAQVGFWSA-N	494.591	5.881	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	19939609	JIEVOPXGKXCCSW-SANMLTNESA-N	486.568	5.018	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(Cl)c(C)c3)c(OC)c2)SC1=S	22257397	QACDEKBNVHSGQA-PXLXIMEGSA-N	490.046	5.892	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97950814	VMTSKDTYXAKTDY-QHCPKHFHSA-N	477.948	8.311	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl	97950895	ZVJRSADUHCDJER-QFIPXVFZSA-N	498.366	8.656	30	50	JKEA	
CCCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC	100924638	KUDUKDRCPULRCR-UHFFFAOYSA-N	480.822	8.621	30	50	JKEA	
C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C[C@H]12	253508440	KRKZQUNPYMHJMV-QDSIQVGHSA-N	463.061	8.595	30	50	JKEA	
CC(=O)O[C@]12C[C@@H]3CC[C@H]4[C@H](CC[C@]5(C)[C@H]4CC[C@@H]5[C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]1O2	257348487	FXSMCIIJTCSGGX-UUIOFDRHSA-N	458.727	7.766	30	50	JKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCOc1ccccc1	2865490	AEEABPQYWFYAEZ-JOCHJYFZSA-N	453.369	6.755	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2OC)cc1	4132978	TWVVTFDTUWOAMN-JMQGSBJISA-N	456.542	5.692	30	50	JKEA	
CC(C)CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1	8426789	DOQNULAAVYUFKO-TYPSIBJGSA-N	499.942	5.610	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762631	JSWLGXVJSXIICK-QDPGVEIFSA-N	480.564	5.065	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1	983556	AYTWURGVMIGRII-UHFFFAOYSA-N	478.537	5.396	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	2544448	MHYDJRXYZHOZBC-OGLMXYFKSA-N	469.566	5.697	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccc3ccccc3c12	3091039	UTGOUNIWICZNKQ-NDEPHWFRSA-N	464.521	7.318	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	12428378	DSXDNORUXCGWQJ-INIZCTEOSA-N	483.008	6.599	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N/O)[C@@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	257350498	XVMUKKUTHYOZKD-SNIIGSEQSA-N	457.699	7.400	30	50	JKEA	
COc1ccc(/N=C2\C(=O)N3c4c(cc(F)cc42)C(CSc2nc4ccccc4[nH]2)=CC3(C)C)cc1	1740816758	TXPRICMEGBWMQU-KRUMMXJUSA-N	498.583	6.146	30	50	JKEA	
CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21	1857524415	ALMMLSQBERCMRB-UHFFFAOYSA-N	477.696	7.717	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	654603	HZFCNLBMSULBAM-DCFHFQCYSA-N	453.498	5.515	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)c1C#N	2738011	GSPRKSKPDJFYOU-UHFFFAOYSA-N	483.519	6.088	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Cl)c1OC)N(C(C)=O)c1ccccc1-2	2825137	ZRUQOGYNQOAVGJ-OAQYLSRUSA-N	489.384	5.576	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	2925640	IQDBOZQEKZMKMQ-DVECYGJZSA-N	496.401	5.000	30	50	JKEA	
CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@H](c3ccco3)C4)ccc21	4398102	QAGWIFIUBORYRA-GDJIYFAZSA-N	480.564	5.942	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)c(Cl)c1	8809605	OSHZWTMHYUKMSV-UHFFFAOYSA-N	465.380	8.025	30	50	JKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1	14742030	VQYRHNSMGBNOHC-DENIHFKCSA-N	490.604	5.411	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1	16212735	PZAHWHZVEBIDPL-RUZDIDTESA-N	481.589	5.187	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1	36007856	YEEVSZGFDDBJKC-CFSSXQINSA-N	485.535	5.854	30	50	JKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@@H]4CC[C@]23C)OCCO6)cc1	257349472	OJMNATGGORNTTE-VFRHVODBSA-N	488.690	5.855	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	856566	HIPSWMMSPZNITG-PVPMGCCUSA-N	479.363	6.702	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(-c2ccccc2)cc1	1148909	MRUZRVBJEPZNKI-LVXARBLLSA-N	455.579	5.950	30	50	JKEA	
Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCCCCCC4)o2)c(C)c1Cl	2111913	HZVQFJJUWGWUDM-UHFFFAOYSA-N	499.080	7.200	30	50	JKEA	
COc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(O)c(OC)c4)cc3)cc2)ccc1O	2894938	TXUFQGIKWPGCGD-YAGSLNJISA-N	452.510	6.283	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	4077726	HIHNQKOFUMHHPW-CLYVBNDRSA-N	460.961	6.337	30	50	JKEA	
C1=CC2=N[C@@]3(c4ccccc4)C[C@@H](c4ccccc4)C=C(c4ccccc4)N3C2=CC1=Nc1ccccc1	252679919	SXLNDPHCVCMBHL-WJVKJDHCSA-N	489.622	8.051	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O	628263	UIWZJZMYXUZOKS-UHFFFAOYSA-N	462.552	5.015	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	1172898	ZBBFPUTUCRMBFQ-JOCHJYFZSA-N	488.569	5.447	30	50	JKEA	
N#Cc1c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)sc2c1CCCCCCCCCC2	2766890	SVDQWWNWZPFSAO-YYADALCUSA-N	468.666	8.018	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1	4209473	IIHOULTYWYZFHR-UHFFFAOYSA-N	491.576	5.925	30	50	JKEA	aggregator
COc1ccc(OCc2nnc(SC/C(=N/O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1	4528555	XEERREQJTFXWSO-SLMZUGIISA-N	480.977	5.479	30	50	JKEA	
CN(C)c1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCCC3)cc1	6393420	DFWIEYMLVUARBW-UHFFFAOYSA-N	462.541	5.428	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	19912912	SXSBNOGYHWRFPY-JOCHJYFZSA-N	493.909	6.396	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	25783228	FLVLNJQDCOSNPN-NDEPHWFRSA-N	495.579	5.276	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	100503769	GTUGKPSGIYCKEQ-UHFFFAOYSA-N	480.862	11.492	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	847669	GFRPUCYBNXOADN-NFQMXDRXSA-N	491.584	5.113	30	50	JKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Br)c2)C2=C1CC(C)(C)CC2=O	1158056	CNEAKPKMNDXVEB-UHFFFAOYSA-N	458.396	5.470	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c1	2542594	CZBHIIAJXUCAOJ-AFUMVMLFSA-N	482.403	5.606	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	9472194	OMWZNMAJSMNZAP-NRFANRHFSA-N	487.314	5.315	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013698	LGKVQCRWNYCUOJ-MUAVYFROSA-N	480.583	6.388	30	50	JKEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC	13568683	OACUZFPONIGWPH-FXAWDEMLSA-N	463.574	5.014	30	50	JKEA	
CN1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccccc3)c2C1	15229183	DBNWVEMIAVSLJD-UHFFFAOYSA-N	478.415	5.346	30	50	JKEA	
Oc1ccc(Br)cc1/C=N/c1ccc(/N=C/c2cc(Br)ccc2O)cc1	18068250	QFCXAUDCWUSXQG-ASIDMNOUSA-N	474.152	6.124	30	50	JKEA	biogenic
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	27547217	NETSHIJARFEVOU-LYZGTLIUSA-N	482.555	5.835	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21	60290459	BVLPUXWTTMJZDO-UHFFFAOYSA-N	496.824	9.970	30	50	JKEA	
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	256432267	IHTMWCSSFCOBDV-WUBKPWFPSA-N	485.651	7.186	30	50	JKEA	
COc1ccc(NC(=O)CSc2nc(C)c(C(C)=O)c(/C=C/c3ccccc3)c2C#N)cc1	951723452	LDXUICOJDXYYEF-NTEUORMPSA-N	457.555	5.374	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)sc2c1CCCC2	1430899	LEZCYOJXGZLADW-KRWDZBQOSA-N	470.516	6.045	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9246903	GFZAFDXZORLWKJ-MNNSJKJDSA-N	460.533	6.490	30	50	JKEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)cc(OC)c1OC	9358278	LBGDFQCYVXQPCU-JFLMPSFJSA-N	470.554	5.822	30	50	JKEA	
CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@@H](c3ccco3)C4)ccc21	16294266	QAGWIFIUBORYRA-VKGTZQKMSA-N	480.564	5.942	30	50	JKEA	
CCCCCCCCCCCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C	100692830	GVKYBLBNPGSSPK-UHFFFAOYSA-N	474.646	5.776	30	50	JKEA	
CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC	101012050	FFBIRENCNBBTSF-UHFFFAOYSA-O	467.847	8.801	30	50	JKEA	
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O	263585099	FAOVMIIETAXJSV-WZRHPCBOSA-N	496.515	5.470	30	50	JKEA	biogenic
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Cl	1075213	ZKQVCXVBDTYCEA-NFQMXDRXSA-N	492.015	6.196	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1	1155583	BISNXSWTUBMOGQ-PPHZAIPVSA-N	492.015	6.196	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	1204487	XWGUQDPBSHLKEI-HRFSGMKKSA-N	492.015	6.196	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1	1431222	IINUICUEPWMUFS-WINIVTDRSA-N	492.015	6.196	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	2758124	ATTQDYODEDXOKH-DEOSSOPVSA-N	465.977	5.566	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccc(Cl)c(C)c2)SC1=S	2882499	GWFNJYZYOXVJJF-RCCKNPSSSA-N	460.020	5.884	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC	2925261	YOTDXZXFQJXATM-HFJWLAOPSA-N	496.003	5.672	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C2\SC(c3ccccc3)(c3ccccc3)c3ccccc32)c([N+](=O)[O-])c1	4577862	CEWFBBJGGANJLM-FVDSYPCUSA-N	482.521	6.315	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	9042760	GDHNDNCDYUECQN-MRXNPFEDSA-N	475.751	5.342	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(C)c3)c(OCC)c2)SC1=S	13897098	IRUMGUVIXHEUQH-HAVVHWLPSA-N	469.628	5.629	30	50	JKEA	
Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1	16345553	NEJZMWJVWOAKAT-HXUWFJFHSA-N	463.990	5.589	30	50	JKEA	
Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N3)cc1	16346378	NIEVUWQYSNGWTM-QFIPXVFZSA-N	472.614	5.001	30	50	JKEA	
O=C(Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1Cl	252499614	SCUVFDOUXCEAKD-LGJNPRDNSA-N	468.365	6.782	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@]12C	253534048	XLWMRUYWHMZZTI-AJWSMQCOSA-N	482.690	5.905	30	50	JKEA	biogenic
O=C1[C@H]2[C@H]3C(=C(c4ccccc4)c4ccccc4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@]12O[C@@]31[C@H]1CC[C@H]2C1	257355967	DYMAOHOFSOGZSB-LGNFYPAVSA-N	485.583	5.492	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@]13[C@H]1CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@@H]1O[C@]123	257358085	RNDSCFXAHGRQTL-UIGSXPNXSA-N	488.709	5.663	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)sc2c1CCCCCC2	1429759	LHFHBRIAFHFFRY-GOSISDBHSA-N	474.582	5.535	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1	2727230	JDZBMXGBJWSMSX-HFJWLAOPSA-N	481.614	5.087	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757827	PIHPOYKBHVBJPV-AFMDSPMNSA-N	461.989	6.187	30	50	JKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	8837067	VIWXAMNZZKQEFL-GOSISDBHSA-N	496.610	5.380	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@H](c2cccs2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1	16266335	IJVOGADXLBXBAC-HSZRJFAPSA-N	471.538	5.320	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19762206	HGNDQIPXSAHXRX-KOSHJBKYSA-N	480.948	5.561	30	50	JKEA	
S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1cccc(Oc2ccccc2)c1	19833861	BKFWZNHBEZLHDK-OEAKJJBVSA-N	451.349	6.045	30	50	JKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	218226720	KTAGXEHDXOANDO-GOSISDBHSA-N	464.558	5.525	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c2ccccc21	253407012	JLJVRARKGQUSCN-XGFHMTJNSA-N	475.500	5.663	30	50	JKEA	biogenic
CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(Br)cc2)C2=C1CCCC2=O	2998397	CRMSIQYLLQFUJX-UHFFFAOYSA-N	492.413	6.071	30	50	JKEA	
CCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCC	101016410	UIBVVDIHOYLANG-UHFFFAOYSA-N	496.905	11.940	30	50	JKEA	
CCCCCCCCCCCC[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	169818340	GVDITBRAVBKBPB-UHFFFAOYSA-N	470.817	9.702	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492751	FZUSLKUNPSJCMU-AQXIIBJTSA-N	498.861	10.135	30	50	JKEA	
COc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)o2)cc1OC	1857800621	KVMZTBASUPCSTA-UHFFFAOYSA-N	475.932	6.597	30	50	JKEA	
C=CCCO[C@@H](C)C(=O)NCCN(Cc1cccc(Cl)c1)C(=O)[C@H](CCC=C)c1ccccc1	1875295245	VAATXIVQRPXIFL-BKMJKUGQSA-N	483.052	5.516	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1	812880	KFKSXBDXVHNGBS-JMQGSBJISA-N	464.521	5.781	30	50	JKEA	biogenic
CC(C)(C)c1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	900424	PKAPOUCWXRKOIV-UHFFFAOYSA-N	454.543	5.336	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)c1C#N	1064213	JGXNLGZILSUSEU-CVEARBPZSA-N	493.942	6.253	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175241	WDAZRLNSUPFLLT-DCFHFQCYSA-N	486.974	6.479	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	2367523	WFRXYQBHAGGVAZ-IWIPYMOSSA-N	489.666	6.270	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)cc(Cl)c1OC)N(C(C)=O)c1ccccc1-2	2825136	ZRUQOGYNQOAVGJ-NRFANRHFSA-N	489.384	5.576	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O	6197055	MECLGBRZOKGECQ-BGOLNKOXSA-N	490.559	6.236	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O	6378674	RAMXPRHDWXGNRR-QJOMJCCJSA-N	473.550	6.031	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1c(F)c(F)c(F)c(F)c1F	12343299	WRNCLGJMXOLCTP-JJKQSNDFSA-N	454.402	6.342	30	50	JKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	252517731	QABLZIUPUILGKC-CJDUJLPGSA-N	494.676	5.137	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	1453841	UOYYLPOGQYNCST-BKMJKUGQSA-N	459.542	5.169	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2926162	SJOPIKKFEZBHNY-CLOONOSVSA-N	484.423	6.554	30	50	JKEA	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCCCC2)cc1	6142198	VXIRYSYAJGWXEA-OJEZVBBGSA-N	484.625	5.842	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1	8817700	IXRRGUVMAQIMRC-JOCHJYFZSA-N	474.513	5.535	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	9302141	SVAPJUOFTYQPFQ-HHHXNRCGSA-N	485.540	6.408	30	50	JKEA	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	16225331	BUYVLISKTUABQN-WHOPKGIQSA-N	489.487	5.081	30	50	JKEA	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@H]12)[C@@H]1C(=O)C(Cl)=CC(=O)[C@H]41	245339182	RBMXOEUCEBPGAY-BVTWUBENSA-N	459.026	5.491	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)c(OC)c1	253412088	PUZMUQIEKZWYPF-WHSZKSQWSA-N	481.504	5.253	30	50	JKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C	257347964	AAJXVQUPOZZQLH-AETHOFSXSA-N	458.727	7.369	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	717206	PHFAGHSVRVOJRD-SANMLTNESA-N	473.569	5.002	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)ccc1O	1134682	GWHDOFYCLSGREG-UHFFFAOYSA-N	483.486	6.038	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(Br)c1	1140901	ZJKKBWOAIPPDDE-ZUOKHONESA-N	476.367	5.184	30	50	JKEA	
Cc1c(/N=C/c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3)cc2)c(=O)n(-c2ccccc2)n1C	1446672	KAMRSDBKBXUGFS-NPMXAOQSSA-N	471.944	5.507	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2sc3c(c2c1=O)CCCC3	1836160	YBMCIRKJPALZPP-UHFFFAOYSA-N	471.456	5.866	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757731	CHDLRQNXTGFNAS-CCLHPLFOSA-N	492.015	6.283	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccc(Br)c4)c3c2C1	9014084	TYPYRPNVTQBBDX-ZXGJNYTGSA-N	457.441	6.441	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)c(OC)c1	9015051	DRBIKDIZYLAQAV-QFIPXVFZSA-N	494.341	5.249	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2	9861089	SVVHPDWVAMEHJU-RUZDIDTESA-N	460.574	5.337	30	50	JKEA	
CCOc1ccc(CSc2nc3c(cc2C#N)CCCCC3)cc1-n1nc2ccccc2n1	12412255	ZSHYZDKLQCGWOG-UHFFFAOYSA-N	455.587	5.647	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	18178922	RXYHNQSTRPUBKZ-MHZLTWQESA-N	465.553	5.789	30	50	JKEA	
O=C(N[C@@H](c1ccccc1F)[C@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F	25694361	NGVGKVUGCWNYSO-QHHPLLGSSA-N	476.473	6.575	30	50	JKEA	
COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F	253531312	UYITYRCVDQMGBD-LYWIYBMYSA-N	458.589	7.292	30	50	JKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]12C	257347967	AAJXVQUPOZZQLH-GXJCBKHJSA-N	458.727	7.369	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]432)C1	257349200	MKVNYXUNIOWZTN-BIGYGOBLSA-N	488.709	5.711	30	50	JKEA	
CC(C)NC(=O)N1CC[C@H](/N=C2/Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	473088484	OINGHOPGNMYCAB-INIZCTEOSA-N	479.934	5.247	30	50	JKEA	
Cc1ccc2nc(COc3cccc(C(=O)Nc4ncc5c(c4C#N)CCCCC5)c3)cn2c1	1875352183	WQXZIDIGRGZYQI-UHFFFAOYSA-N	451.530	5.010	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1	987303	FZECXMTYXRLBFV-DEOSSOPVSA-N	453.513	6.269	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccccc1	1250550	SVLJDVLFGSUWDI-KPURRNSFSA-N	451.570	5.673	30	50	JKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(O)cc2)cc1	2030062	PHJKQEZQCJUGTP-CAQRMWTPSA-N	489.615	7.791	30	50	JKEA	
COC(=O)c1cc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)cc([N+](=O)[O-])c1	2865427	BMBBFDJBNKMQAZ-HXUWFJFHSA-N	498.322	5.904	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1OC	4081722	FDZNRUBWUYUDNE-OQRWROFFSA-N	495.406	6.990	30	50	JKEA	
CC(C)(C)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1	12381694	XZVKCKRUEZIBBR-NDEPHWFRSA-N	450.582	6.801	30	50	JKEA	
C#CCOc1c(Br)cc(/C=C2\SC(Nc3cccc4ccccc34)=NC2=O)cc1OC	15799796	ICJVWVFPFBIZKL-STZFKDTASA-N	493.382	5.705	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	19880555	NGHNNCLUXBGQGW-IADCTJSHSA-N	479.576	5.800	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	20057965	YKIHJURQRMLENS-MUUNZHRXSA-N	498.623	5.276	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCCC(=O)Nc1c(C(C)C)cccc1C(C)C	64858718	BKTMBORCFLZCDA-YPKPFQOOSA-N	455.771	10.300	30	50	JKEA	in-vitro
COc1cc(Br)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	821162	NSTXZNRTRBMSSY-UHFFFAOYSA-N	488.422	5.440	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	1221322	KIMJOGAPCJQOOT-XMMPIXPASA-N	494.975	5.638	30	50	JKEA	
Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2c3c(sc2n1)CCC3	1801779	PWRUGHRHQZOPDS-UHFFFAOYSA-N	454.646	5.421	30	50	JKEA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2	2860861	OGOIEHSROAUFMT-JTQLQIEISA-N	454.404	5.086	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	8214650	WTWWXOGTJWMJHI-UHFFFAOYSA-N	498.958	6.348	30	50	JKEA	investigational
CSc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013715	AVWSGCBPJOLNJH-QHCPKHFHSA-N	450.579	5.790	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	12428490	XQPYNKWVTNMMDE-SFHVURJKSA-N	499.463	7.113	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	18286335	SOIPOQINGZPRQF-HHHXNRCGSA-N	497.620	6.429	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1C(F)(F)F	20235534	PZNRPQPRYKVIOC-OSPHWJPCSA-N	485.502	5.639	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100551970	BTOCGHPSDSNZPH-AFMDSPMNSA-N	477.988	5.893	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CCC[C@@]5(C)CC[C@H]43)C2)cc1	254304435	XLJAYIUDMNKNJE-PWKDOZMESA-N	472.735	7.491	30	50	JKEA	
O=C1[C@H]2[C@H]3C(=C(c4ccccc4)c4ccccc4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@@]12O[C@]31[C@H]1CC[C@H]2C1	257355966	DYMAOHOFSOGZSB-AZTLJGTBSA-N	485.583	5.492	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2	673761	AQCBUMBLDPOOBX-PKOBYXMFSA-N	471.508	5.608	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2cccc(OC)c2o1	1122755	QUJOQIBJTDLTLH-UHFFFAOYSA-N	484.375	5.623	30	50	JKEA	
C=CCn1c(SCCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccc(F)cc3)c2c1=O	1130665	VTQVDFJZXOARNX-UHFFFAOYSA-N	495.601	5.580	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	3639406	YUTOJLSLIOJTMJ-RACUQHKRSA-N	489.612	5.797	30	50	JKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(C)cc3)n2)cc1	8657438	CHJFNVUVPCQLNW-UHFFFAOYSA-N	480.589	6.588	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1	20103082	HUOQFEDPSDCVNR-JOCHJYFZSA-N	491.415	5.231	30	50	JKEA	
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@H]2C(=O)C(CC=C(C)C)=C(O)[C@]1(C(=O)C(C)C)C2=O	27644194	JPZOVUTUYMWIOY-SFYJVUIZSA-N	468.678	7.263	30	50	JKEA	in-vitro
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118915801	SWKQXKCKMLECFJ-FLALWUPLSA-N	456.755	8.391	30	50	JKEA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	169617378	MLPGAKGZEUFMJF-FELJWZHWSA-N	468.510	5.323	30	50	JKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525100	DKOKIPCDIIUAMV-NIDPCWKRSA-N	498.836	10.198	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	1082043	ZKWBSCFWIXQZRI-ICUZJZPDSA-N	493.987	5.772	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1	1156568	CRFXPYYMGXBVHA-UHFFFAOYSA-N	457.570	5.708	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	1201945	ZPVBCBQFHTUBQH-DFBJGRDBSA-N	461.558	5.017	30	50	JKEA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1	1434801	SWIBZQLXQNJJBO-HRFSGMKKSA-N	454.526	5.461	30	50	JKEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1C(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	2871632	UJLFDFZLCUBRPU-UHFFFAOYSA-N	483.334	5.925	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(F)c1	8846347	HJVDHUXLZCNWGS-GPNASLBKSA-N	496.626	7.615	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)cc1Br	8846474	PRZODZPINUTKNJ-OAQYLSRUSA-N	498.760	5.899	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccs1	8846656	CJNDZWYVXKAJGG-XRHLQHRESA-N	460.599	6.822	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	15836651	NGDLOANOXGZKDD-OAQYLSRUSA-N	474.548	6.318	30	50	JKEA	
CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@@H](c3ccco3)C4)ccc21	16294264	QAGWIFIUBORYRA-HMILPKGGSA-N	480.564	5.942	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97994412	OMOJWZLCMIACIL-MRXNPFEDSA-N	483.849	5.444	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)c(Cl)c3)C2)[C@H]1c1cccnc1	718092	RGUVBVAYJBKQDS-WXTAPIANSA-N	478.379	6.309	30	50	JKEA	
C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1c(cn3S(=O)(=O)c1ccc(C)cc1)C2	1080324	HTRQMXZSQBNYEH-UHFFFAOYSA-N	460.511	5.520	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)c(Cl)cc2Cl)c1C#N	2798336	RIWJYHFZDFQZIP-UHFFFAOYSA-N	474.435	5.080	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3977872	MPDGHEJMBKOTSU-DUHIADLHSA-N	470.694	6.413	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	4133502	UGSMEWWJXHUCIG-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1c(F)c(F)c(F)c(F)c1F	12343320	GPOARPIIBXSJFA-JJKQSNDFSA-N	454.402	6.342	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccc(F)cc1	12402385	ZNHZFSOCLCHLPM-FQEVSTJZSA-N	476.617	6.582	30	50	JKEA	
N#Cc1ccc(Sc2ccc(Cc3ccc(Sc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N	15636544	VTXSMTLVTYJHFF-UHFFFAOYSA-N	484.609	7.067	30	50	JKEA	
O=C(Nc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1	43191287	MOSWHDMUIZTVMW-UHFFFAOYSA-O	450.440	5.673	30	50	JKEA	
COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)cc4)c(Cl)c3)cc2Cl)cc1	100015116	JWTLKDNURNVSBN-LTTYKRRRSA-N	489.402	8.179	30	50	JKEA	in-vitro
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)cc1	217753529	AIAIGNNBZFUUSD-HRGKPLJHSA-N	480.472	5.167	30	50	JKEA	biogenic
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	245226790	KZFCFRZONSOCFZ-QOOAILMYSA-N	490.390	5.383	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c(OC)c1	2452371	NNJVWFBJJHXZKE-UHFFFAOYSA-N	488.609	5.725	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	2731845	FPLJXPQMQPIJDQ-HSZRJFAPSA-N	452.551	5.465	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925920	MKCQXXASFVUZMX-FIPFOOKPSA-N	483.995	6.445	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1	8914487	OJGMQBTZUIUSBV-QHCPKHFHSA-N	462.933	5.301	30	50	JKEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1	12125651	IHUYHQDKGHRTIX-AZIXZEHSSA-N	474.670	5.855	30	50	JKEA	
O=C(Nc1ccc(Cl)cc1)c1ccsc1/N=C/c1cn(Cc2ccccc2)c2ccccc12	20522996	OZFOSUBWZBDMBQ-MUFRIFMGSA-N	469.997	7.407	30	50	JKEA	
CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1	96170445	DPLMXAYKJZOTKO-UHFFFAOYSA-N	470.532	7.039	30	50	JKEA	in-vitro
C[C@@H]1CC(C)(C)N(C)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	230144260	DQQOJCJTMMZWBX-QUGAMOGWSA-N	454.618	6.416	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1	257359244	ZEXMJPXGJRWQQK-XVLTVWLESA-N	454.695	7.113	30	50	JKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccccc1)N(C)CC4	263585605	KOZWRBYWZGEVBM-UHFFFAOYSA-N	483.564	5.739	30	50	JKEA	biogenic
CCNc1ccc(C(=C2CCC(=[N+](CC)CC)CC2)c2ccc(N(CC)CC)cc2)c2ccccc12	504687190	JJJMALNAHNBWBU-UHFFFAOYSA-N	482.736	7.987	30	50	JKEA	
C[C@H]1CN(/C(=N\c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)C[C@@H](C)O1	2050025176	XYROXIYMFJQMQU-XDCOZHGSSA-N	471.601	6.804	30	50	JKEA	
CN1CCN(/C(=N/c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)CC1	2050025202	ZKVLAMYJAHLSAE-QCWLDUFUSA-N	456.590	5.942	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1123856	SLQQTPUVLYJSQC-GDJIYFAZSA-N	485.540	5.982	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1	1158601	UGSOVHUGWBGUAH-UHFFFAOYSA-N	492.015	6.361	30	50	JKEA	
O=C(CCc1ccccc1)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	2192591	FCVIBMASYNPQFQ-UHFFFAOYSA-N	474.323	5.567	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1	2532187	JLOJVFKDTSKPHW-AFUMVMLFSA-N	498.402	5.306	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2scc(-c3ccco3)c2c1=O	2830402	HQHSNPGYYNYVNL-UHFFFAOYSA-N	467.572	5.034	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2	5928489	SPSDARWZYQSLRY-OAQYLSRUSA-N	488.625	6.307	30	50	JKEA	
Cc1ccc(S(=O)(=O)/N=C(/NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1	6198850	SSWTYSDVLRRJBU-UHFFFAOYSA-N	485.634	5.843	30	50	JKEA	
COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]54C)[C@@]3(C)CC[C@@]2(C)CC1	12384203	GSIDIGLXCWJQPN-DCFVDNHOSA-N	480.689	6.629	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccncc2)cc1	19761000	ZNSRYKOOOBMWBH-ZBLYBZFDSA-N	472.585	5.328	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1	20029347	AEEAMMQNSIVFTJ-VWLOTQADSA-N	464.606	5.011	30	50	JKEA	
O=C1c2ccccc2/C(=N/Nc2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc(Br)ccc1[N+](=O)[O-]	23549929	OSRKHWUTAWTXQR-HDNKBODISA-N	481.262	5.062	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccc(Cl)cc2)c1	25695005	BBBSVFQCTJIVHL-DEOSSOPVSA-N	465.977	5.696	30	50	JKEA	
COC(=O)C#Cc1ccc(/C=C/c2ccc3ccc(/C=C/c4ccc(C#CC(=O)OC)cc4)cc3c2)cc1	43763758	CORILWMIICKRRA-PHEQNACWSA-N	496.562	6.230	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(N)c1	100970000	VJJAXXWFWQDOBJ-UHFFFAOYSA-N	495.774	6.207	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	847670	GFRPUCYBNXOADN-HRFSGMKKSA-N	491.584	5.113	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1	1204009	VGOHTPLBNNMKHL-BTYSJIOQSA-N	497.566	5.939	30	50	JKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2	1213595	DPXWFDJGILDODV-XDBZFTIUSA-N	454.526	5.794	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)cc1OC	5224870	SMTNMKAGXARTRH-UKTHLTGXSA-N	488.381	6.886	30	50	JKEA	biogenic
CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1ccc(C#CC(C)(C)O)cc1)CCO2	14879596	GRDLZZJJJLWDBQ-GDLZYMKVSA-N	455.598	5.330	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2F)cc1	16426583	PJGQWASYXLLCFD-DXPJPUQTSA-N	493.376	6.576	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@H]3c2ccccn2)cc1	71787267	OQIXNGMPGJYSDF-PIKZIKFNSA-N	466.585	5.267	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97950695	GBUAIZVTILITJB-OAHLLOKOSA-N	469.822	5.054	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	97950792	CWIBVKVLHSKXFR-IBGZPJMESA-N	451.822	5.838	30	50	JKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C	252679936	TXJDQLXYLPFIEE-NEORWOPRSA-N	477.649	5.238	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1	808755	NUGZFEXELJHCJC-RBSBEOHCSA-N	486.568	5.701	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1	1129690	DKCQRACCIACMCJ-QFIPXVFZSA-N	483.381	5.831	30	50	JKEA	
COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191781	OZAOSKACZKBUBJ-NPMXOYFQSA-N	493.551	5.044	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	2531836	LQGAUZSVEDEQPB-MTDXEUNCSA-N	488.565	5.079	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2757290	WFRKCJJZTFUDRP-OSPHWJPCSA-N	469.940	5.030	30	50	JKEA	
CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2	8444249	SHUGUJZESGPCLW-WRHNGFHOSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1	9262576	TVLKTOBCJQBWEY-UHFFFAOYSA-N	467.809	5.898	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19762403	ZHHJIELRLNMQFU-FQRUVTKNSA-N	477.004	5.973	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	19770811	VLTSWXSDSBENGT-SANMLTNESA-N	475.585	5.094	30	50	JKEA	
COc1ccc(F)cc1CN1CCN(c2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)CC1	20082592	LFAHWWWMDDHSBX-UHFFFAOYSA-N	499.634	5.726	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccc(C)cc2OC)SC1=S	22358320	ODRALKKGEAPSGW-STZFKDTASA-N	476.019	5.502	30	50	JKEA	
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	256432256	IHTMWCSSFCOBDV-MYYSICFRSA-N	485.651	7.186	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC(O)=C1[C@H](C1=C(O)C[C@@H](c2ccccc2)CC1=O)c1ccc(O)c(O)c1	828609065	KEIBIPIFRVZVAO-CYRLLPBJSA-N	496.559	6.099	30	50	JKEA	
C[C@](NC(=O)N1CCCCC[C@@H]1c1ccc(C(F)(F)F)cc1)(c1ccc(F)cc1)C(F)(F)F	1875306224	YALUUERZWRSTMG-CTNGQTDRSA-N	476.436	6.949	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	861375	BTOCGHPSDSNZPH-BCHFMIIMSA-N	477.988	5.893	30	50	JKEA	
C=CCSc1nnc(CCc2nnc(SCC=C)n2-c2ccccc2)n1-c1ccccc1	2701977	QTOHUYFAVPRFRD-UHFFFAOYSA-N	460.632	5.189	30	50	JKEA	
Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1	8451003	HVHQTWGHDVADCX-ASXFNGKXSA-N	451.661	5.803	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	8837139	JKEZDEFIOJYTBA-HXUWFJFHSA-N	490.341	5.227	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(NC(C)=O)cc2)CC1	12190090	XGILMXAVCWUJGN-UHFFFAOYSA-N	496.080	5.748	30	50	JKEA	
O=C1C[C@@H](S/C(=N/c2ccc(Cl)cc2)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1	18006364	UNRGCVNDXHWMQB-JOCHJYFZSA-N	481.980	5.364	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	20562240	LZWNWPHDJXTCEG-BVZFJXPGSA-N	450.604	5.127	30	50	JKEA	
COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O	35349220	PCQLQWAJGXLKJC-UHFFFAOYSA-N	482.577	5.023	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100857313	DTJFYCUNRSZRGL-SFHVURJKSA-N	466.906	6.153	30	50	JKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccc(OCc2ccccc2)cc1	239009520	ATLAYYSADJPFQP-UHFFFAOYSA-N	455.370	6.002	30	50	JKEA	
CC(/C=C1/SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Br)cc1	334157272	NILTZMFPRFEQDL-OAYYZINKSA-N	465.416	6.482	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cccc(F)c2)cc1	1201736	AZQRADFHUDGCHG-IADCTJSHSA-N	497.566	5.939	30	50	JKEA	
O=C(NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F)C1CCCCC1	2192592	OWXXUQKMUDFSPZ-UHFFFAOYSA-N	452.317	5.515	30	50	JKEA	
CCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2773553	QJSBEMYYQDOCOE-UHFFFAOYSA-N	477.589	7.527	30	50	JKEA	
O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12	2792603	KKTVNPLURQIUPT-UHFFFAOYSA-N	454.305	5.282	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415447	WXBYEKIDGNAOMG-IBVKSMDESA-N	453.517	5.221	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(Br)cc3)c2C#N)cc1	8809687	QTCBKHPRRDLAEH-UHFFFAOYSA-N	487.422	7.351	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O	9861365	JFGGVPUWRGWPKT-MUUNZHRXSA-N	482.580	6.244	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C	253499884	QOSWRJIBJZXASV-OIJJEZOSSA-N	496.698	9.180	30	50	JKEA	biogenic
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349262	MUUMNSLXXLKUGS-RMDUESBYSA-N	454.739	8.365	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	781706	FTUZWDGZDCZPJY-SIBVEZHUSA-N	475.635	5.957	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c1	1163363	QBTYOCNPTCSULN-MHZLTWQESA-N	454.526	5.521	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccccc3C(F)(F)F)C3=C2CCCC3=O)sc2c1CCCC2	1430884	SNQMCTVPZWEWQZ-MRXNPFEDSA-N	470.516	6.045	30	50	JKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1	4045881	ZTMOJQSECDDVNN-UHFFFAOYSA-N	469.532	6.667	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccnc1	4133020	IMKSLXSGJSYQAV-HHHXNRCGSA-N	471.988	6.121	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	4635669	SDCUHIQYUYMYGL-QFIPXVFZSA-N	456.920	5.861	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O	6173530	NLAFRSFOQGDGSI-MOSHPQCFSA-N	496.928	6.052	30	50	JKEA	
O=C(C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)N=C1O)Nc1ccccc1C(F)(F)F	8385035	ODWOLQNMRLYCNO-GBYSFBBLSA-N	460.481	5.203	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	13553072	XFRSZQFSPLVBPC-MHZLTWQESA-N	492.531	5.661	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@@H]2c2cccs2)cc1	16426337	HLLCHJSCALCDHH-KPURRNSFSA-N	499.632	6.170	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19762197	HGNDQIPXSAHXRX-MHECFPHRSA-N	480.948	5.561	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492078	PPCBNQNNGKVDBA-SIROSKBWSA-N	477.649	5.238	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1	634261	VOUMWJZNPMKKEP-MRXNPFEDSA-N	464.305	5.075	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1141031	NWWSKWRTDHVZIK-HOYKHHGWSA-N	467.656	6.437	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1215502	ROYPHJDDHJOVRQ-HLADLETHSA-N	471.560	6.292	30	50	JKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccs1)N(C(=O)c1ccccc1)c1ccccc1N2	4171942	LAOJAVFARSXSCB-XHCCPWGMSA-N	466.562	6.556	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\CCC/C(=C\c2c(C)nn(-c3ccccc3)c2C)C1=O	8454825	XRYIVTXKTASVRC-SIHVKLMXSA-N	462.597	6.512	30	50	JKEA	
Cc1ccc([S@](=O)C[C@H](O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1	16276215	MDJYXOWSTPYSAT-BPJXYHRLSA-N	490.675	5.918	30	50	JKEA	
O=S(=O)(/N=C(\Nc1ccccc1I)c1ccc(Cl)cc1)c1ccccc1	16319338	NPDLYMPTGLEQQV-UHFFFAOYSA-N	496.757	5.192	30	50	JKEA	
COc1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	16513037	CSZJIUHLUJYAPG-WGOQTCKBSA-N	459.347	6.028	30	50	JKEA	
O=C1/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCC1	225387036	SHGPGIJXDQTTEH-YMDMOTAHSA-N	495.623	7.375	30	50	JKEA	
CSC(=Nc1ccccc1)NN=Cc1cc(C)cc(C=NN[C@H](Nc2ccccc2)SC)c1O	252678046	CQSBUOCVPAJYGX-DEOSSOPVSA-N	492.674	5.357	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1	263586467	USXCCMLOFQSHNM-MHZLTWQESA-N	480.652	7.903	30	50	JKEA	biogenic
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)NC2CCCCC2)cc1	2544458	CUDAOVXNIPUNHH-MTDXEUNCSA-N	475.614	5.588	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	2845001	JCOWTPNZQQDCGX-XDHUDOTRSA-N	498.392	5.901	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)sc2c1CCCC2	2873709	ALYWCJXIIWDOFE-UHFFFAOYSA-N	489.960	5.810	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	8903765	ZLRZKDZEJTWFPF-IBGZPJMESA-N	480.542	5.128	30	50	JKEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)cc1Br	9560063	PMEUQDROPYJCKH-WFASDCNBSA-N	490.781	5.124	30	50	JKEA	
O[C@@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1	13643045	ZDEJHWIURVMLMQ-QGZVFWFLSA-N	476.377	5.228	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2	16346248	XCLFRLMOSBRLLD-QFIPXVFZSA-N	471.582	5.192	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)c(OC)c2)cc1	19855293	BCOGXURRRVNMRV-HRFSGMKKSA-N	491.584	5.026	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	20146425	MILXDAKWVSPOIY-AMBFMVRQSA-N	484.423	6.697	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(=C)C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O	250524590	OCFWERYSZNWGQD-RGAAFHQASA-N	470.694	7.350	30	50	JKEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533305	FVYCOTAPXWJMBP-QYBMFEIDSA-N	492.635	5.142	30	50	JKEA	biogenic
O=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)C1=C(CCCC1=O)O2	1156865	UGAYSMJPJQVLBK-UHFFFAOYSA-N	479.370	6.156	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1	1175079	BSOHFERRGDVHMA-NRFANRHFSA-N	478.873	6.105	30	50	JKEA	
COc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(Br)c1O	2320768	VKWZNXJKCLWTCF-SSDVNMTOSA-N	461.385	5.264	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2792804	FFOWBENPJQXHQE-HOYKHHGWSA-N	486.033	5.731	30	50	JKEA	
Cn1ncc(/N=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)c1C(=O)NCc1ccco1	2798348	RDCFNSANRIMARG-OPEKNORGSA-N	473.316	5.173	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)OCc1ccccc1	8448582	UFMKZEVFJFOWSP-UHFFFAOYSA-N	454.526	6.262	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9015103	JDFISVXSNMRDCM-QHCPKHFHSA-N	479.916	5.149	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	9380579	VYWNUJKQKZJQJR-VWLOTQADSA-N	473.525	5.102	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	13598948	KQFKTXNBFRNWSG-VWLOTQADSA-N	490.625	5.166	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3Cl)nc(=O)c1[C@H]2c1cccs1	16293186	QLVNWOWAHKGHEB-IBGZPJMESA-N	484.046	5.978	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(CC)cc3)c(OC)c2)SC1=S	22257353	FRDPFUAAHAGHKU-HAVVHWLPSA-N	469.628	5.493	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	25763219	SNZTVWMNELWGQT-OAQYLSRUSA-N	455.327	5.195	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOc2ccc(C)cc2)CC1	52538855	ROHVQTKJAJHUIB-UHFFFAOYSA-N	481.644	5.520	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2[C@@H]1CC=CCC1	226620083	BCRFWEFLTAXQDV-WHLCRQNOSA-N	490.047	6.579	30	50	JKEA	
CCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C)n1	2049513500	MDTLCUFDBXNCJB-UHFFFAOYSA-O	465.706	6.752	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	853717	ZLGFRQDQXPSRLJ-LYZGTLIUSA-N	487.596	5.638	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	952991	PLATXPYMQCWYSC-VWLOTQADSA-N	463.549	5.572	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(CC)cc2c1=O	1162335	XBKAFTYABHOGDN-UHFFFAOYSA-N	454.404	5.244	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	2190630	WVEKRYWOMUDKCU-NRFANRHFSA-N	476.411	5.023	30	50	JKEA	
CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	9261354	WZSWZUMTDSRULX-UHFFFAOYSA-N	495.674	5.025	30	50	JKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)c1ccccc1N2	9301790	OCVLJZYSDAGPFK-WNSKOXEYSA-N	497.429	5.651	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	15836431	XMTAFMSIQAJZBL-JOCHJYFZSA-N	483.381	5.831	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1C)C(Cl)(Cl)Cl	97950799	LMFKZXKXGQGZRG-JOCHJYFZSA-N	463.921	7.921	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl	100558809	OWXHAFTYVZGHGM-BVZFJXPGSA-N	465.977	5.663	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1	100561999	IYASPGXQVGMFOY-CJAUYULYSA-N	481.976	5.369	30	50	JKEA	biogenic,in-vitro
CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(OCCc4ccc5c(c4)CCO5)cc2)CC(=O)O3)C1=O	217731254	XTNWOWZDYYBJBG-HSZRJFAPSA-N	482.532	5.553	30	50	JKEA	biogenic
C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253590237	SLJTWDNVZKIDAU-OAZUFVHHSA-N	454.695	7.298	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)C[C@H]32)C1	1857666628	QTCHKJHHOXJVTN-HEKXCNPPSA-N	463.574	6.052	30	50	JKEA	
N#C[C@@H](C(=O)c1cc([N+](=O)[O-])ccc1SCC1CCCC1)c1nc2cc(Cl)ccc2s1	2325866866	CISYNHHLRSBWAH-KRWDZBQOSA-N	471.991	6.630	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O	832970	DWKIGRRXRTZSPG-MHZLTWQESA-N	457.526	5.621	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1Br	1130113	KPJMPLGLSBRROJ-WAIKUNEKSA-N	484.365	5.513	30	50	JKEA	
N#Cc1c(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)sc2c1CCCC2	2067285	UJNVPBBSIMTZLI-QGZVFWFLSA-N	463.217	5.690	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc2c(cc1Br)OCO2	2067820	AKXGYSBGECMNGJ-RUZDIDTESA-N	476.370	6.641	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3sc4cccc(Cl)c4c3Cl)c2C#N)C1	2758972	QSMPLJMZOIMLPJ-LLVKDONJSA-N	463.455	7.545	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	2829851	GFHDNHMPNXAMIZ-HSZRJFAPSA-N	481.614	5.002	30	50	JKEA	biogenic
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	8400025	LIHYSKAJVRXUJX-MMTVBGGISA-N	495.579	5.099	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	8739932	PJNJEVQHTUSNKR-LJQANCHMSA-N	459.285	5.081	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)cc1Br	8846475	PRZODZPINUTKNJ-NRFANRHFSA-N	498.760	5.899	30	50	JKEA	
CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3I)cc2)cc1	9355174	OSOSACWXQDNCJJ-OVCLIPMQSA-N	499.373	6.162	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccco1	9934326	DIBOZPIMPHUNRQ-ONOMSOESSA-N	454.570	6.761	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OC(=O)c3cccs3)c(OC)c2)SC1=S	15012075	CKFNUNLYOUHZMI-XNTDXEJSSA-N	496.429	5.126	30	50	JKEA	
Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1	19817883	SMLZWXZIUGVMKC-UHFFFAOYSA-N	469.625	6.547	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1OCc1ccc(Cl)cc1)CCCCC2	20602296	WVLVTEVQDFBGND-UHFFFAOYSA-N	482.809	6.466	30	50	JKEA	
CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)(F)F)cc(-c2ccco2)c1C#N	20607455	VIKMBHRWPZKQSA-UHFFFAOYSA-N	494.520	5.732	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253499399	GCYZHONUJBNDJH-BAMYYJHFSA-N	455.727	7.465	30	50	JKEA	biogenic
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@]4(C)CC[C@@H](O)[C@@]3(C)CO)[C@@H]12	253607823	HXWLKAXCQLXHML-QHINXOKBSA-N	472.710	6.062	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	255249850	NYJYXELDYSTZFI-SLXQDPSNSA-N	456.711	7.090	30	50	JKEA	biogenic
N#C[C@H](C(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1nc(O)c2c3c(sc2n1)CCCC3	1875252621	WGHNVPZMODTTBS-LJQANCHMSA-N	483.597	5.220	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccc(F)c2)cc1	720400	MWGVHSOXKNUHFL-JOCHJYFZSA-N	496.332	5.688	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Br)c1)C1=C(CCCC1=O)N2	1012743	LBGBZNIPLODINR-UHFFFAOYSA-N	496.376	5.868	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OCC)Nc1ccccc1-2	3460394	GIOXHBIOOCBPMM-LJQANCHMSA-N	471.380	5.481	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)ccc2O)CC1	14986803	SAKTYGVZOOAODE-UHFFFAOYSA-N	485.053	5.504	30	50	JKEA	
CCCSC1=N/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)S1	15016473	GWFGDWLXXJMJOW-BOPFTXTBSA-N	478.433	6.150	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br	19535443	IKBVXNDSGOZXCS-JOCHJYFZSA-N	474.395	5.302	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19955268	AJDIJQYZAPMCFC-VUMVONDWSA-N	484.017	5.485	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2ccc(CC)cc2)SC1=S	22257431	NKKCJYWUKAONSO-OQKWZONESA-N	469.628	5.493	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	253498102	KESBUZBXJMXUNA-LISZYMNYSA-N	495.704	5.785	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccccc1)C1=C(CCCC1=O)O2	1156308	ZXUPVYXCIORWQD-UHFFFAOYSA-N	479.370	6.156	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2061486	KJOYDTXFNBVFHD-OUTSHDOLSA-N	498.022	6.488	30	50	JKEA	
Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1	2383736	JFXBLEQTHXPFFE-UHFFFAOYSA-N	468.629	5.093	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2927603	SAUFFGPUSLPGEA-WXVAWEFUSA-N	490.669	5.411	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1	4635588	WBVDORHSYVXKOL-VWLOTQADSA-N	497.561	6.158	30	50	JKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(Br)c2)C3)cc1	9348938	INRNOCKTSUVHJQ-AFMDSPMNSA-N	459.387	6.737	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	13153326	PHMQXJYTWWJABT-HSZRJFAPSA-N	460.917	5.053	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2	16294088	BMTWDQARBLWGBO-RBTNQOKQSA-N	483.564	5.783	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1	20110016	CJADHLDESAHMAU-UHFFFAOYSA-N	495.978	6.158	30	50	JKEA	
C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(OCc2ccccc2)c1	2866542	YZBMMCWCTBMDMG-DEOSSOPVSA-N	457.913	5.757	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4047858	WZIDIYBPIAROLK-CHJDUVSTSA-N	467.613	6.521	30	50	JKEA	
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2c1	6429640	ACMBXBKZKOCLGV-HNNXBMFYSA-N	452.583	6.224	30	50	JKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCC	8398604	QTQQHGWRKUOZFQ-UHFFFAOYSA-N	478.747	6.797	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(Cl)cc1	8441479	DOTURBYBXGFDJW-SANMLTNESA-N	456.973	6.793	30	50	JKEA	
Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)cc1	8614938	FLROELCYZPOCEU-UHFFFAOYSA-N	474.948	5.674	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccccc1OC	9319353	BSEOAQFKXDBYJX-ACCUITESSA-N	467.315	5.582	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013737	SLUYCPRINZRGES-ZTOMLWHTSA-N	495.598	5.892	30	50	JKEA	
O=[N+]([O-])c1cccc(C=Nc2ccc(Oc3ccc(N=Cc4cccc([N+](=O)[O-])c4)cc3)cc2)c1	254462182	FZBHREQRCQGHNR-UHFFFAOYSA-N	466.453	6.797	30	50	JKEA	
N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775976649	SMGCFNQTIXRJBP-CLJLJLNGSA-N	478.571	5.868	30	50	JKEA	
CCCCCCCCCCCCCCCCCCSCCN=Cc1cc2ccccc2cc1O	1857513960	KVQAPAOSQYKKRV-UHFFFAOYSA-N	483.806	9.959	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	673725	XOQCXPLBVAENSH-MHZLTWQESA-N	485.540	6.408	30	50	JKEA	
CCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CC)[C@H]2c1ccc(OC)cc1	681811	ATPUWYIQMHFFMZ-UKPGIYTDSA-N	496.607	6.405	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Br)cc1	685677	UHTFOCJLPISSAC-QLXKLKPCSA-N	475.386	6.437	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	1187265	GZODWGLEENPGPY-NDEPHWFRSA-N	487.596	5.728	30	50	JKEA	
Cc1c(Cc2ccc(Cl)cc2)c(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N	1805964	BUNNEGYBNWJMGB-UHFFFAOYSA-N	493.014	5.633	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2925341	DBXTTYNSLREUHE-KOSHJBKYSA-N	486.395	5.545	30	50	JKEA	
CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC	8398608	NKBKFTTXGBVKMY-UHFFFAOYSA-N	450.693	6.017	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	13571587	OOVLMEFOTCOBFV-IBGZPJMESA-N	469.722	5.280	30	50	JKEA	
CN(/N=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1	16310148	BKZLHRBYSUUVER-WGOQTCKBSA-N	488.345	5.952	30	50	JKEA	
CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1	19800253	DRQPSVORTBONLQ-PXGAOIJESA-N	487.503	5.528	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2nc3ccccc3s2)cs1	19874417	OZBZPQQODBHAOI-QFIPXVFZSA-N	482.652	5.791	30	50	JKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2ccccc2)cc1	25694354	POLJGOBPSXMVPV-RYQLWAFASA-N	490.602	8.813	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC)C2=O)cc1	33351044	JGGNSFDLLDPHJU-CJLVFECKSA-N	461.612	5.715	30	50	JKEA	
C=C(C)COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1	263586745	XMGLLNPZSYPRIQ-VWLOTQADSA-N	455.558	5.377	30	50	JKEA	biogenic
CC(C)(C)[C@@H]1C/C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1	1500944698	CPLUBBLPZZPOMW-VGWFTRJYSA-N	472.541	7.108	30	50	JKEA	
CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC	1501017352	QQHWOWPZJROANK-VYQUXUJXSA-N	491.650	6.169	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	654590	NHGGMQREABJAAP-MMTVBGGISA-N	467.525	5.905	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	848073	LNTKNAOVHRVITB-BTYSJIOQSA-N	465.593	6.401	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2542068	CDDLSPCRYBWBGS-NFQMXDRXSA-N	486.974	6.479	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCc1cccc(Br)c1	8857534	AEIXHVGNGXGXAM-UHFFFAOYSA-N	481.415	7.543	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013690	YSGAPHGZNDVIDV-UZTOHYMASA-N	453.517	5.221	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013691	YSGAPHGZNDVIDV-WINIVTDRSA-N	453.517	5.221	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(Cl)c(C)c2)SC1=S	13941900	OALCMTOITRPCRY-MOSHPQCFSA-N	490.990	5.402	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	19890197	NGJDKESZEKWEHB-HSZRJFAPSA-N	484.518	5.957	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)SC1=S	20160845	OWKIKUVKPFNROB-MOSHPQCFSA-N	452.004	5.639	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl	100499138	WCEHKVUQAAOKAL-FQEVSTJZSA-N	488.912	6.689	30	50	JKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)c3ccccc3C2=O)cc1	217811552	BTZRLEVHVFGPST-QHCPKHFHSA-N	464.558	5.964	30	50	JKEA	biogenic
Cc1ccc(NC(=NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1	252679950	UBPZFTXOVFFVGL-UHFFFAOYSA-N	455.565	6.741	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1OC	1445928	BHCDBEFQUGWPLB-XHCCPWGMSA-N	451.522	6.408	30	50	JKEA	
CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC	1552570	KPRTURMJVWXURQ-UHFFFAOYSA-N	451.257	5.339	30	50	JKEA	in-man
C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@@H](C(C)C)OC3	2213499	NNDZBSUINHDZTG-HNNXBMFYSA-N	486.692	5.324	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1	2925292	BKVNTSHZIQASQK-KOSHJBKYSA-N	451.950	5.360	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4044053	GMZNPKUHFWFKNY-FIPFOOKPSA-N	472.629	5.846	30	50	JKEA	
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	8214635	AHLBNYSZXLDEJQ-FWEHEUNISA-N	495.745	6.882	30	50	JKEA	biogenic,fda
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	9730693	HTOWWHLHOHKLTH-BVZFJXPGSA-N	481.976	5.282	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)cc(Cl)c2O)C(=O)C1	100004693	HYPXKULHEOOXLG-SFHVURJKSA-N	453.362	5.558	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	100702086	CMBGPRYQMRBKFZ-KRWDZBQOSA-N	452.879	5.926	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC	629331	WPTFVXPMUQKZKS-MZNJEOGPSA-N	451.950	5.273	30	50	JKEA	
N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1	787725	CAAZVBAGXISFFF-UHFFFAOYSA-N	456.461	6.139	30	50	JKEA	
CC(=O)Oc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1	1322927	QDDJSEAYBYPIGH-NDEPHWFRSA-N	480.564	6.069	30	50	JKEA	biogenic
COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1	8451075	FCMPDIBNLHZMBA-UHFFFAOYSA-N	471.607	5.766	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8854966	IXKFSBNKDQVWAY-HHHXNRCGSA-N	497.591	5.491	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2sccc2C)cc1	16265960	XLKUEBKIOXSQHT-SIBVEZHUSA-N	485.609	5.460	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1	16294170	VRGKTSHGUKMGRB-FQRUVTKNSA-N	462.565	5.207	30	50	JKEA	
C[C@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c(C#N)c2C1	18175507	KASVCBMQFRDCIL-QXLJXCASSA-N	450.563	5.141	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19762203	HGNDQIPXSAHXRX-HOYKHHGWSA-N	480.948	5.561	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253530649	OSJWUPILPXIQLP-NNFXNUTCSA-N	497.764	8.036	30	50	JKEA	biogenic
CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@H]([C@H]2CCCSC2)CC1=O	256068882	KRQUFUKTQHISJB-BZSNNMDCSA-N	466.043	6.214	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525132	QLNPHOFFQQFVKE-IHKKVMTKSA-N	484.809	9.808	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1OC	812910	NKQSOOLNQUGKHI-JMQGSBJISA-N	486.568	5.701	30	50	JKEA	
C=C(C)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4	1127391	JJFWKPGBDCPRIV-SFHVURJKSA-N	466.632	5.169	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2061490	MTDFQUMFMFLPDF-IADCTJSHSA-N	498.022	6.488	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1	2771888	VMBBLJRKDHJQOB-SIBVEZHUSA-N	496.003	5.672	30	50	JKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccs1	8856127	JLYAGVJOKHVVCE-SGANQWHYSA-N	462.527	5.107	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	10013771	RCXZMIQGFIMJBS-NDEPHWFRSA-N	496.582	6.861	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416402	NLAHVCONVHWDLH-OWJWWREXSA-N	464.587	5.949	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100077388	XFHYVCDDYXHKIV-SKCUWOTOSA-N	499.994	6.151	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(C)=O)c1	101022705	WZPAVJYPMMLXMU-UHFFFAOYSA-N	451.095	8.498	30	50	JKEA	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl	170007903	NWBDMITURCGILU-UHFFFAOYSA-N	453.772	5.316	30	50	JKEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	222220984	MHZMNJZWAJXWCN-SOUSUCNVSA-N	469.501	6.166	30	50	JKEA	
COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCCC5)cc3n2)c1	1056862	HRMGWMUZTGOJJZ-UHFFFAOYSA-N	497.502	5.488	30	50	JKEA	
O=C1CCCC2=C1C(c1ccccc1OCc1ccc(Br)cc1)C1=C(CCCC1=O)O2	1158686	XCHWFPITGBOLIS-UHFFFAOYSA-N	479.370	6.156	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1	1214474	DAGIFLQVGWBHKM-XBBWARJSSA-N	478.548	6.090	30	50	JKEA	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	2757324	SKHDFBNOYVQELW-DWXRJYCRSA-N	496.003	5.672	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1	4064992	OYTYIPZCTOOVHO-CLYVBNDRSA-N	456.542	5.692	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4067779	FSBNZSKYWAQZFY-DFHRPNOPSA-N	489.612	5.797	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CC(C)(C)C2	8413174	GTTPWDFHVAUUCU-QHCPKHFHSA-N	473.598	5.548	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C(=O)O)c3ccccc3)c2C#N)cc1	8451023	IFMGTLTZCRHHQT-RUZDIDTESA-N	452.535	6.214	30	50	JKEA	
Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)c3ccccc34)c2)cc1	8969596	YWDRMBFBCDMLMT-AREMUKBSSA-N	489.571	6.152	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013723	GJXDKUJFKIJQNR-KMRXNPHXSA-N	498.623	6.548	30	50	JKEA	
CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F	14115100	KYQNYMXQHLMADB-UHFFFAOYSA-N	492.632	6.967	30	50	JKEA	in-vivo
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@H]3c2ccccn2)cc1	71787269	OQIXNGMPGJYSDF-KMRXNPHXSA-N	466.585	5.267	30	50	JKEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	245226789	KZFCFRZONSOCFZ-PLTCLBSDSA-N	490.390	5.383	30	50	JKEA	
Cc1cccc(/C=C/c2cc(C(=O)NCc3ccc(C#N)cn3)c3cc(Br)ccc3n2)c1	2325855960	WYYDPAKOEDBPJM-VMPITWQZSA-N	483.369	5.673	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2cccc(Cl)c2)c1	627317	KZIBUSBYGDBMPE-XMMPIXPASA-N	465.977	5.696	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	648738	MAQPPYLTTHWECM-RUZDIDTESA-N	499.966	5.598	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	717205	PHFAGHSVRVOJRD-AREMUKBSSA-N	473.569	5.002	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1	781089	HVAVXJBBVSTSPM-ACSYHNTCSA-N	454.570	6.462	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCCc1ccccc1	1119392	OXZYTTKEPQOZRZ-UHFFFAOYSA-N	499.651	6.290	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O	1129857	QBUBTGKATIXMIP-OWJWWREXSA-N	493.918	5.120	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	1140968	WTCKMRGBIJJNQE-ZBLYBZFDSA-N	485.605	5.862	30	50	JKEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	1208959	ZPWGXGJNLZELOL-HSZRJFAPSA-N	463.965	5.329	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1	2844357	XUUHUZHEKIAJOS-NFQMXDRXSA-N	483.520	5.113	30	50	JKEA	
O=C(CSc1nnc(/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)o1)c1ccc(Cl)cc1	25575156	OJFFSZVXHWOVAJ-YYADALCUSA-N	493.932	5.471	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	96295142	MHNRPFLKBAEXEC-MZNJEOGPSA-N	481.976	5.369	30	50	JKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	781093	RISRGOPCJLNIQE-WGDIFIGCSA-N	478.470	6.414	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccncc2)cc1	853789	PUARWPKLEFMKBM-NEKDWFFYSA-N	480.564	5.195	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2185583	ZTSDKBHUKUTMGP-NFQMXDRXSA-N	494.031	6.440	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	2768151	IEWQIPCJDPQHDM-AREMUKBSSA-N	491.584	5.060	30	50	JKEA	
C=CCn1c(SCc2ccc(OC(C)C)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3	2833712	MTMRGTWAIWBYEO-UHFFFAOYSA-N	456.633	5.575	30	50	JKEA	
C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	6142113	YUFGSGXXJHTMGL-BNEICHJSSA-N	479.989	5.671	30	50	JKEA	
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C#N)c2c1	6429629	IOQOLGRUKDROMY-UHFFFAOYSA-N	474.589	7.075	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	19798671	AHZWYDUEOASUBI-IVZQSRNASA-N	476.787	6.181	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)cc1	101122806	XIIZGDFYPLQGGI-YTVAGWOFSA-N	481.705	5.833	30	50	JKEA	
CC[C@@H]1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1	251643634	MWEKATHLTNDNCZ-HLDJKUPTSA-N	460.209	7.068	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccccc2F)c2nc3ccccc3nc12	1776005343	HYDNPYMSMZKFRN-UHFFFAOYSA-N	469.907	5.744	30	50	JKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(OC(C)C)c(OC)c3)n2)cc1OC	2325703158	GFNDMXQVFVSOCD-QGZVFWFLSA-N	452.532	5.113	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC	624446	HBJKJMJSTQURPS-PMACEKPBSA-N	489.399	5.519	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC	1176071	IPDJGQPHKVUYLL-UHFFFAOYSA-N	457.998	5.673	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1	2731727	PGEJBZKVJUYABY-XHCCPWGMSA-N	491.584	5.027	30	50	JKEA	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCc1ccccc1	2885049	PNLJFLGRORSHEG-DEOSSOPVSA-N	462.933	5.282	30	50	JKEA	
Cc1c(CCC(C)C)c(N2CCN(c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	5354728	BWGGAGYQCASXLP-UHFFFAOYSA-N	472.036	6.236	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Oc2ccccc2)c1	239174134	PITWDGFWPAQRPW-WSNNEZGNSA-N	489.568	5.044	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(C)cc3)n2)cc1	1857798685	WUIXAWMTIHQZFS-UHFFFAOYSA-N	471.504	5.478	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	648735	MAQPPYLTTHWECM-VWLOTQADSA-N	499.966	5.598	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	648790	MWMLIXCWNYSLAG-XMMPIXPASA-N	485.939	5.208	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1	2542759	GGXGISDDTPYHKD-MFKUBSTISA-N	453.951	5.278	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1OC	4081728	FDZNRUBWUYUDNE-RKOGDMNLSA-N	495.406	6.990	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC	6459013	QDOWIUVNSRXKBY-AREMUKBSSA-N	483.520	5.271	30	50	JKEA	
O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Br)cc1	8765894	GGNHXXMZBFZYML-UHFFFAOYSA-N	451.171	5.341	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F	9262585	SEZHNYWSWHPOFD-ZDUSSCGKSA-N	465.381	5.693	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc(F)c1	12384448	FOLPHNZNHRSFSN-AREMUKBSSA-N	471.601	6.839	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(CC)cc2)C3)cc(Cl)c1O	16426727	HNOQQALMXJTCNH-CJAUYULYSA-N	496.003	5.541	30	50	JKEA	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	20249570	BNYQLFHZFSLLHT-UHFFFAOYSA-N	494.598	5.196	30	50	JKEA	
Cc1cc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)o2)ccc1[N+](=O)[O-]	705281	ZQFVYCJJKKLWKW-UHFFFAOYSA-N	475.541	6.563	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2	710640	INSVBKASFRTAHE-CRICUBBOSA-N	463.350	6.568	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	718102	ALJFDROAVDRWKD-QUGAMOGWSA-N	496.554	7.078	30	50	JKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-]	861527	ZIPJUSUJBLFLKU-WXTAPIANSA-N	459.933	6.536	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1003423	DKBIUUGVAZOSRV-XHCCPWGMSA-N	487.943	6.169	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	1122212	ZEXQKTWHKKGFCX-NRFANRHFSA-N	486.307	5.136	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2059503	BNSRQJJDJVKWHB-HOYKHHGWSA-N	470.396	6.307	30	50	JKEA	
CC(=O)c1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)cc1	2857747	WDZICLCGLMTROU-UHFFFAOYSA-N	482.352	5.754	30	50	JKEA	
Cc1ccc([S@@](=O)C[C@@H](O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1	16276207	MDJYXOWSTPYSAT-NLINSNCNSA-N	490.675	5.918	30	50	JKEA	
COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1	16425714	IDVNQNXJIIYYGT-UHFFFAOYSA-N	477.895	6.032	30	50	JKEA	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1cccc2ccccc12	252428734	XOEFHDXZUDPHKM-FYYOKQIOSA-N	492.575	5.205	30	50	JKEA	
N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775977285	XOQWYHGBZCHBDL-IZZNHLLZSA-N	478.571	5.868	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781246	RGVRSVNSYCTZOW-GYCJOSAFSA-N	475.566	5.168	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	1204485	XWGUQDPBSHLKEI-NFQMXDRXSA-N	492.015	6.196	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(C)(C)C)cc1	2532898	QDMQGSKYRLIXAP-UHFFFAOYSA-N	485.451	5.922	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCC)c(OC)c1	2923404	SWJNYDHVUFEQOL-IDISGSTGSA-N	475.585	5.409	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC	4064055	GMCNUWBIVULFRT-VWLOTQADSA-N	453.579	5.328	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	10013525	XMXUFDXZBYSWQF-DEOSSOPVSA-N	464.537	5.086	30	50	JKEA	
CSc1nsc(N/N=C/c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)c1C#N	12371877	OQWGWZLHOMKLAS-BRJLIKDPSA-N	465.007	5.748	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)O	100858220	UARHOJJJGJUEQS-UHFFFAOYSA-N	455.617	6.548	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)c2C#N)C1	220951649	HKCNOJAEYXPBMA-CQSZACIVSA-N	486.066	5.940	30	50	JKEA	
C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2scc(-c3ccc(C)o3)c2c1=O	1075548	PWLDDTVVEXGOAV-UHFFFAOYSA-N	475.595	5.977	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F	1124164	NEFDPVKQARTRAE-XMMPIXPASA-N	474.532	5.305	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2185586	ZTSDKBHUKUTMGP-DCFHFQCYSA-N	494.031	6.440	30	50	JKEA	
Fc1ccc(Nc2nc(N/N=C/c3ccccc3C(F)(F)F)nc(N3CCCCC3)n2)cc1	16667580	NPEQJHISCIARSF-MZJWZYIUSA-N	459.451	5.209	30	50	JKEA	
Cc1ccc(SCc2cc(=O)nc(/N=C(/N)Nc3ccc(Oc4ccccc4)cc3)[nH]2)cc1	18096747	MDKCZBGKSIBOQQ-UHFFFAOYSA-N	457.559	5.221	30	50	JKEA	
CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3cccnc3)C1=O)OCO2	252624190	PIPPHHATDQLSAT-XQKCVHSKSA-N	459.527	5.013	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1	1156207	MXGHLBYJKISTFE-MRDQGFSESA-N	463.599	5.604	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2scc(-c3ccccc3)c2c1=O	1927118	HZHDHMQXIUCFGK-UHFFFAOYSA-N	459.423	6.910	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	2055397	NOVRGCHOSXCPSJ-OAQYLSRUSA-N	462.417	6.473	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2779782	XOYZLAXRYTWLIB-CPJSRVTESA-N	492.597	5.253	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2	5928442	SPSDARWZYQSLRY-NRFANRHFSA-N	488.625	6.307	30	50	JKEA	
CC(C)(C)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N	8809554	PNHZEWGVVCJONU-UHFFFAOYSA-N	465.416	6.757	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416407	GIRVLPDMTXJFNH-IZHWHUGBSA-N	464.587	5.949	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(C#N)cc1	18136889	ZMLGDYGIDZKQKD-LYZGTLIUSA-N	451.501	5.618	30	50	JKEA	
Fc1c(F)c(F)c(CO/N=C/CCC/C=N/OCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F	60272230	YAGVMVPKFZBARN-IBLZLIEZSA-N	490.297	5.953	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1	100550458	OSTTYVXBISCDIN-MHECFPHRSA-N	451.950	5.360	30	50	JKEA	
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1)C3=O	217693302	IKJJLAGPDKJIBV-QERUCQRHSA-N	468.505	5.707	30	50	JKEA	biogenic
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC	662420	NBINDRAJLBIWMB-MHZLTWQESA-N	454.526	5.521	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1	673583	DPFOSHOCVXXCGH-MHZLTWQESA-N	489.612	5.750	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	861398	WGDSMXVQUOJQML-RXFWQSSRSA-N	490.556	5.164	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	861404	MHTZYNYKCHSJND-LYZGTLIUSA-N	487.596	5.551	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC	1199102	GVTYCMUGGLAXPI-QFIPXVFZSA-N	483.442	5.506	30	50	JKEA	
Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c(C)c([N+](=O)[O-])c1	2067132	ZJZQKLBVBCKJRW-PMERELPUSA-N	492.575	7.934	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757728	CHDLRQNXTGFNAS-NFQMXDRXSA-N	492.015	6.283	30	50	JKEA	
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC	2965161	WUWLZUOFOZYJMV-UHFFFAOYSA-N	450.575	6.050	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O	2997879	KSPNMFPAOSVAGG-UHFFFAOYSA-N	496.434	7.006	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	5944468	PNESNXQSNILGIQ-LQKURTRISA-N	463.578	5.439	30	50	JKEA	
CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2	8444246	SHUGUJZESGPCLW-JMQGSBJISA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	8920983	UZWQKYXSNUKBOH-IBGZPJMESA-N	497.370	5.253	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	9600937	XHAWPWKLQFZLOS-PPHZAIPVSA-N	489.593	5.633	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	15836363	NIFQHYDHJXGSSX-HSZRJFAPSA-N	450.579	5.790	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97950879	OJFUYQLSRJOZGN-KRWDZBQOSA-N	462.676	7.359	30	50	JKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)N(C)C)cc1N	101017619	UJEULBGDIKRCNF-UHFFFAOYSA-N	481.791	7.217	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	239347271	MPDGHEJMBKOTSU-KMJQRZEISA-N	470.694	6.413	30	50	JKEA	biogenic
C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3C)c3ccccc23)ccc1C	2191545	XNKHXCZHBSYCQE-UHFFFAOYSA-N	470.598	5.347	30	50	JKEA	
C#CCSc1nnc2n(-c3ccccc3C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1	2898787	ALCDRQOBDJCXQE-UHFFFAOYSA-N	466.610	5.339	30	50	JKEA	
C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC	2999485	OFYAUVBYCMPROH-UHFFFAOYSA-N	459.336	5.151	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	4133487	WZJNZTYDUDVWBF-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C)C1=O	6574800	VQTMXQAPTIECNA-XSFVSMFZSA-N	490.444	5.466	30	50	JKEA	
COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S	19861033	JYXRFOAAERAAAY-DJKKODMXSA-N	468.174	5.023	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19881123	HOXDDGUHMYOCCH-KCWPFWIISA-N	450.538	5.187	30	50	JKEA	
CC(C)N1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1	20470082	QMJZTFWCEMDUOV-VNIJRHKQSA-N	475.224	5.972	30	50	JKEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	252679691	QABLZIUPUILGKC-VGFYBFODSA-N	494.676	5.137	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1OC	709699	NAJZQLGAXXCHNT-WRGVRERRSA-N	484.596	6.471	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	781258	YNUDRUSAHYCTBC-BCHFMIIMSA-N	491.609	5.521	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1	808761	DNJSOFUUTTWBAD-OQRWROFFSA-N	474.944	6.057	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2758787	WLMYQHLJEJRMEJ-BXKMTCNYSA-N	467.587	5.080	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2779784	XOYZLAXRYTWLIB-NLFFAJNJSA-N	492.597	5.253	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1	2779896	CXLBAKWDCNLGON-ATIYNZHBSA-N	461.627	5.653	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC	2993489	URAGOPIIIIIBDU-WAIKUNEKSA-N	467.587	5.080	30	50	JKEA	
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	8437455	PXDJXZJSCPSGGI-UHFFFAOYSA-N	480.862	11.492	30	50	JKEA	biogenic,in-man
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)s1	8996386	CWBFHMIWJLTONJ-IBGZPJMESA-N	469.950	5.070	30	50	JKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	9994363	PMAMVPXZPVCDAK-MHZLTWQESA-N	498.579	5.522	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1F	16426044	KWYYPNIRZLDTSS-UHFFFAOYSA-N	465.859	6.162	30	50	JKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1	19800444	KAIJDCAMFVVWKJ-NLRVBDNBSA-N	453.608	5.215	30	50	JKEA	
CCOC(=O)C/C(=N\c1cc([N+](=O)[O-])ccc1Cl)NNc1c(Cl)cc(Cl)cc1Cl	19898923	IMFDUANUXOSYEE-UHFFFAOYSA-N	480.135	5.808	30	50	JKEA	
CCCCOc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O	100982205	RFJVSISNBNRACS-ZGGJALHESA-N	473.598	6.030	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118927398	QCXNNNINRUAKEF-PEKKHVCLSA-N	470.657	6.375	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)cc2OC)cc1	666728	RMGPISMGZDWPCV-UZTOHYMASA-N	491.584	5.026	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1	1155580	BISNXSWTUBMOGQ-XHCCPWGMSA-N	492.015	6.196	30	50	JKEA	
COc1cc(C(=O)Nc2ccc(/C(C)=N/OC(=O)Nc3ccc(C)cc3)cc2)cc(OC)c1OC	1196398	PLWDHVHXXCAPRX-STBIYBPSSA-N	477.517	5.246	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458980	OKYRPVOIYOZDOI-CHJDUVSTSA-N	490.559	6.503	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(OCC)cc2OCC)C1=O	2971464	OETHRHQQPGNUIF-JCMHNJIXSA-N	483.586	5.426	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8444478	YTCJNVGEBCRONS-WGDIFIGCSA-N	457.486	5.498	30	50	JKEA	
COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c(Br)cc1OC(C)=O	15016590	NHPYAMHXVWNWFC-PXNMLYILSA-N	478.389	5.287	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19850890	PXHCHIKOQWHYOY-SIBVEZHUSA-N	471.507	5.360	30	50	JKEA	
CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(N(CC)CC)cc1	100500500	CCLBVWQOVMMKLY-QPRJYHLLSA-N	466.676	6.307	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccc(OC)cc5nc3O)CC(=O)O4)C2=O)cc1	263586937	ZWXFZFRCOZFFGI-BJTQHKIYSA-N	495.487	5.015	30	50	JKEA	biogenic
CCCCCCCCCC[N@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	1772492981	KIXWKGKZSPFKJN-GMUSYQAHSA-N	467.718	5.210	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	1202063	SJZHCIHELLKMAI-NGQVCNFZSA-N	493.603	5.843	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCCC2	1430166	ICVWKRQELYVTEP-OAHLLOKOSA-N	468.981	6.209	30	50	JKEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc(Cc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	1821682	HUZMGSGILFPQAL-UOSOPFLXSA-N	464.481	6.595	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1	2069338	OXESXFBETCKJKL-RUZDIDTESA-N	451.607	5.954	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1	8413236	DTKYZMSDGRVEPV-QFIPXVFZSA-N	480.952	5.194	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	8440560	QVQRKNPQRLWUMP-JIPXPUAJSA-N	475.585	5.409	30	50	JKEA	
COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	9296481	BDFWCGUATAKYNK-WSDLNYQXSA-N	465.447	5.360	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	19848836	QVVYMWRUKPCXDT-DEOSSOPVSA-N	451.563	5.285	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccco3)CC2=O)N1	20322551	WULMMTRKDDXFQQ-WTYVLRPYSA-N	467.565	6.280	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547427	QPQHNPDJSFCADC-HRFSGMKKSA-N	470.519	5.965	30	50	JKEA	
C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681688	YSQGYEYXKXGAQA-UHFFFAOYSA-N	454.129	5.090	30	50	JKEA	in-vitro
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)C2=C(O)C(=O)c3ccccc3C2=O)cc1	217811636	BTZRLEVHVFGPST-HSZRJFAPSA-N	464.558	5.964	30	50	JKEA	biogenic
CC(=O)O[C@@]1(C#C[C@@]2(OC(C)=O)C[C@H](C)S[C@@H]3CCCC[C@H]32)C[C@H](C)S[C@@H]2CCCC[C@@H]21	253489421	FELDDAOYJBZONA-URHKNMPWSA-N	478.720	5.762	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1	257348777	ISNIOROLAGBPRX-BOFSNHMVSA-N	470.694	6.228	30	50	JKEA	
CCOC(=O)CO[P@](=O)(OCCC#N)OC1CCC(c2ccccc2)(c2ccccc2)CC1	585662398	YKFCBIQNANZBIM-XIFFEERXSA-N	471.490	5.550	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccsc2)cc1	1140773	LKZMVNCIUVMVMF-CLOONOSVSA-N	491.634	5.923	30	50	JKEA	
COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191782	OZAOSKACZKBUBJ-IQMFZBJNSA-N	493.551	5.044	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8415481	JFSMCVXNKWKQKR-FNZWTVRRSA-N	453.517	5.221	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(Br)cc3)n2)cc1	16513019	KROTWXSDVRKJTI-WGOQTCKBSA-N	459.347	6.028	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC2CCCC2)cc1	20161269	MBSQVDHRFQXBDG-UHFFFAOYSA-N	491.642	5.793	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	29463019	XNZIMRUZBOZIBC-JVRMVBBZSA-N	470.738	7.178	30	50	JKEA	biogenic,in-vitro
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	97977039	PCKZUNRDEKISMB-SFHVURJKSA-N	466.906	6.235	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)[C@@H]12	253501070	WLCHQSHZHFLMJH-HOAGCRITSA-N	486.693	6.010	30	50	JKEA	biogenic,in-vitro
O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccccc2Cl)CC1	328578992	GDFANBFVMSRDTM-UHFFFAOYSA-N	490.987	5.502	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1	2055436	JFRZMYLSGWQQCQ-OAQYLSRUSA-N	462.384	5.159	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2059179	IZIDYDIQSXVJIV-HXOBKFHXSA-N	470.396	6.307	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2775750	UDHZHXKJURZATN-NBGIEHNGSA-N	492.597	5.253	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)c(OC)c1	2852149	CQWANCZLNRGSNM-STZFKDTASA-N	476.019	5.366	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	8440555	QVQRKNPQRLWUMP-KDYSTLNUSA-N	475.585	5.409	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)CC(C)(C)C2	15836890	KURZEBOSNXGDAQ-QHCPKHFHSA-N	484.518	5.957	30	50	JKEA	
CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@H](c3ccco3)C4)ccc21	16294267	QAGWIFIUBORYRA-WHLCRQNOSA-N	480.564	5.942	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)c1	16447528	FJLRUXSSTBNVPZ-RXAIFQJESA-N	462.496	5.962	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1	17124392	DAZGISSTKRXSQZ-QUGAMOGWSA-N	457.486	5.498	30	50	JKEA	
Brc1ccc(-c2cs/c(=N/N=C/c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1	100052967	RFSZQRGZHHIHLJ-OYTNLALESA-N	478.371	5.632	30	50	JKEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21	226074683	ROLHJJFLLIADON-HXUWFJFHSA-N	480.652	6.680	30	50	JKEA	
CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@@H]4[C@H]3CC[C@@H]2C1	257347585	LTOKGLVQQWOVDK-DCZGOETNSA-N	474.638	5.875	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)s2)cc1	672590	QEGDCNLTYXOKIF-OYLFLEFRSA-N	481.415	6.499	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)=C(C)NC2=C1C(=O)CCC2	689636	STRWGZAOMREOPD-QFIPXVFZSA-N	490.909	5.974	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C(N)=O)c3ccccc3)c2C#N)cc1	754741	DASWLPKCDMTXAM-VWLOTQADSA-N	451.551	5.615	30	50	JKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(Cl)c1)C2=O	2062839	QOQFMASDFRSECX-UHFFFAOYSA-N	455.982	6.747	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	2771860	UVKAKEHHGFTVQA-IQGLISFBSA-N	496.003	5.759	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4065040	XZTUWZDWXFFOKB-DFHRPNOPSA-N	489.612	5.797	30	50	JKEA	
CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1	8440586	UGXVLZAYNHZDIN-UHFFFAOYSA-N	471.504	6.077	30	50	JKEA	
C=C(Cl)CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(OC)cc1	11787383	YLEUVEJXBBCWNO-UHFFFAOYSA-N	482.915	5.069	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1	12285196	BNPLJGBQUAPUSS-IFCRBKQASA-N	498.579	5.505	30	50	JKEA	
O=C(NCc1ccco1)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12	20495181	TTYCYGSCLYVTLT-IPPBACCNSA-N	457.530	6.164	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)cc1OC	25584657	OFCOWEVKFPSOIL-GDLZYMKVSA-N	472.654	6.074	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccccc5)o3)CC(=O)O4)C2=O)cc1	217739448	KMDAFTLMHYUFSJ-QEMKNDADSA-N	464.473	6.012	30	50	JKEA	biogenic
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C	252679645	PPCBNQNNGKVDBA-NEORWOPRSA-N	477.649	5.238	30	50	JKEA	biogenic
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccs1	718137	IKQRYZMCLVNHLZ-WRONEBCDSA-N	484.665	7.356	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl	2999200	MYPMTFXENBBYHJ-UHFFFAOYSA-N	491.027	7.319	30	50	JKEA	
COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1	4179997	VCMGVYBZFHQPJD-MZJWZYIUSA-N	490.541	5.183	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	8996923	GMFLBOHNLMOINS-QFIPXVFZSA-N	493.357	5.021	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(F)cc1	12402401	CWXNWUHWGNYFEX-NDEPHWFRSA-N	472.560	6.635	30	50	JKEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC	13568685	OACUZFPONIGWPH-YLJYHZDGSA-N	463.574	5.014	30	50	JKEA	
O=C1/C(=C2\S/C(=N\c3ccc(Cl)cc3)N=C2O)c2ccccc2N1Cc1ccccc1Cl	15016618	JSEBXGQGQGXDLZ-MRCUWXFGSA-N	480.376	6.642	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccncc2)cc1	19760744	QSIMVHYUETVKLU-GIGWZHCTSA-N	494.591	5.238	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	19770158	MGIWMBVAJDGKFO-BVZFJXPGSA-N	481.976	5.367	30	50	JKEA	
CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]4[C@]3(C)CC[C@@H]1O2	257348486	FXSMCIIJTCSGGX-IUGHABGNSA-N	458.727	7.766	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	853892	XDQBBUGOILMFQN-GIGWZHCTSA-N	479.576	5.800	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)c2C#N)C1	2729105	GZDAYWMUQJBQPE-YADARESESA-N	460.668	7.243	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1cc(Br)ccc1O	2852515	PGHLNIBBRBUMNG-UHFFFAOYSA-N	493.814	5.292	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8414891	CIQFOLJJJDAKOJ-PPHZAIPVSA-N	486.974	6.479	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccc(F)cc1	12402386	ZNHZFSOCLCHLPM-HXUWFJFHSA-N	476.617	6.582	30	50	JKEA	
CC(C)(C)O[C@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@H]1c1ccccc1	25784016	QYVPAJLNVIFYBJ-LXANVCGNSA-N	458.601	7.675	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c1OC	218006767	KQISWUIHTMPTKH-ANQVYJHKSA-N	482.410	5.178	30	50	JKEA	biogenic
O=C(/C=C/c1cccc(Cl)c1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	225498005	YTYMWFHDPZQZIH-FMIVXFBMSA-N	454.740	7.051	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	2806032	IDGRTRSFAZCIQN-OSPHWJPCSA-N	499.654	5.120	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4417625	XTMZXQQSYZEIJB-GIGWZHCTSA-N	469.625	6.487	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc(OC)cc4)sc3n2)cc1	9805275	GEHQCPHDQBNJSN-UHFFFAOYSA-N	484.499	6.369	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	97994405	SESVREKBNLLHQM-KRWDZBQOSA-N	452.879	5.845	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1	100307162	AGXGBNCGGADFTM-UHFFFAOYSA-N	478.717	9.341	30	50	JKEA	
CCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O	104208493	RXQFFVFJNOFWJW-UHFFFAOYSA-N	484.465	5.103	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	716176	WFLUHNDHWHERFC-VWLOTQADSA-N	481.976	5.459	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1F	882709	QONFSWCLFRZNND-VWLOTQADSA-N	469.512	5.536	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	970063	YIHAYLTWOMMOSQ-ZTOMLWHTSA-N	480.564	5.784	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1	1156205	MXGHLBYJKISTFE-WGDIFIGCSA-N	463.599	5.604	30	50	JKEA	
CC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(OC(=O)c2ccccc2Br)C1	2584068	KEAKRXNYODRNKE-UHFFFAOYSA-N	476.348	5.907	30	50	JKEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCCO[C@H]3CCCCO3)c2C#N)cc1	2863406	DWRVEMJZTOAVDU-QHCPKHFHSA-N	452.601	5.993	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1I)Nc1c2ccc2ccccc12	2896842	UYGBPAQSPSAZQT-XMMPIXPASA-N	479.361	6.754	30	50	JKEA	
O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(Cl)cc1Cl	3667225	LCNJPHVTJGNBEY-LHHJGKSTSA-N	494.568	6.313	30	50	JKEA	
CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4065158	ORNLUXKJFDLMNT-VKGTZQKMSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
COCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1C#N	6428934	JUKZEPGOLZXEBG-MRXNPFEDSA-N	468.648	5.223	30	50	JKEA	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O	8396275	PMVWSJIVJKHUMM-ZHZULCJRSA-N	479.941	5.462	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Br)cc1	8990110	ZTZQECIOIHQRMC-UHFFFAOYSA-N	455.324	6.755	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C	9046375	SVOWXUNCAXXSBN-FQEVSTJZSA-N	476.554	5.028	30	50	JKEA	
[N-]=[N+]=Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(N=[N+]=[N-])cc4)cc3)cc2)cc1	15636542	HDUFRWUXJBBDHD-UHFFFAOYSA-N	468.567	9.665	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97950806	ZMPKWTKADMRLIO-VWLOTQADSA-N	499.954	8.765	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	100135001	LMZGTKSIJNHFDR-IBVKSMDESA-N	471.578	5.559	30	50	JKEA	
C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@@+]1(C)CCCC[C@H]1C	253389820	LSPUOZQEYNSVSJ-YLJGBCEASA-N	456.691	6.683	30	50	JKEA	biogenic
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC	681790	VPIVXYCDUKJDGZ-WRONEBCDSA-N	470.569	6.082	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1	9601167	VCNMKYKOIUSGGM-VWLOTQADSA-N	461.517	5.516	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416373	XWOJXXBVJCCKEX-AVRWGWEMSA-N	458.558	5.888	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731097	SKWRURCMACNSMZ-DEOSSOPVSA-N	460.505	5.096	30	50	JKEA	
O=C(/C=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(O)=C/C(=O)c1ccccc1)c1ccccc1	100314777	RXINWZPBUSVQJH-WHYMJUELSA-N	494.334	6.177	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O	217985594	GAFPEUNPQRYZDG-BRTCBXNNSA-N	469.493	5.102	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1	2506020	CMTJKPBGEKHDGV-NRFANRHFSA-N	463.311	5.878	30	50	JKEA	
O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl	2584983	DZBUIEXAPCNPHK-WYMPLXKRSA-N	483.760	5.178	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	2844608	SVTDODDXBIIGLB-CCLHPLFOSA-N	469.537	5.997	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1	8739188	GBWUZWPTYJHACR-VWLOTQADSA-N	473.525	5.021	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	9008757	NHPXMSLWGBZUOD-FQEVSTJZSA-N	468.387	5.397	30	50	JKEA	
COc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(F)cc3)NCc3ccc(Cl)cc3)C2=O)cc1	15658830	NIYQWXCGPCYAIY-QFIPXVFZSA-N	497.979	5.330	30	50	JKEA	
COc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)ccc1COc1ccccc1Br	18172709	JGQLVVFUSNOWBT-UHFFFAOYSA-N	492.417	6.212	30	50	JKEA	
O=c1c(/C=N/CCc2cnc[nH]2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1	18244261	IDLFOTACVZPOIE-BRJLIKDPSA-N	495.033	5.106	30	50	JKEA	
Cc1ccc(Cn2cc(/C=N/NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1	20367446	PMDKDUDEULRMOY-OGLMXYFKSA-N	459.615	5.608	30	50	JKEA	
N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc(-c2ccccc2[N+](=O)[O-])o1	20814307	BVSJBLYEIRHIIY-UHFFFAOYSA-N	453.483	5.535	30	50	JKEA	
CN(C)c1ccc([C@@H]2NC[C@@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1	55212188	NHAFLDDHDMHTGN-HRAATJIYSA-N	490.576	5.546	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@@H]3O[C@]32C1	257348279	DBUSNWUAWNYISA-KXYZKABYSA-N	454.695	7.113	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)c4c(c32)CCC4)cc1	263585199	GGMUUXGZWDTTJO-DEOSSOPVSA-N	474.597	6.770	30	50	JKEA	biogenic
COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(C#N)c1C	1200745	XGKKVXBLISSEJO-UHFFFAOYSA-N	461.930	5.836	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	2844992	NFCUSWWLFUQVKX-AJTFRIOCSA-N	453.538	5.871	30	50	JKEA	
COc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(O)c(OC)c4)c(C)c3)cc2C)ccc1O	2894942	OWOWBNJOROBZQD-LTTYKRRRSA-N	480.564	6.900	30	50	JKEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(F)cc1	15072846	XYHSGTAQXZWTIB-UHFFFAOYSA-N	484.906	5.242	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762537	VRVYMIQDHOYEAQ-LXFBAYGMSA-N	480.564	5.065	30	50	JKEA	
CCCCCCCCCCCCCCCCSc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	100815719	XJJVMYIWUWQKTC-UHFFFAOYSA-N	458.690	6.816	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C	253507440	XFJLKJQWWVLROM-OPDBOCPVSA-N	488.625	5.329	30	50	JKEA	biogenic
COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1	718076	FCXMYSOIAGWBFT-CHAGWJKLSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	971482	NEHYSBZEJANGFV-UHFFFAOYSA-N	478.565	5.812	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl	2923117	VYTSWELJAGMVQE-CLOONOSVSA-N	482.045	5.998	30	50	JKEA	
N#Cc1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)nc2c(c1C(F)(F)F)CCCC2	6456746	ASMOSEQJXNPFMO-UHFFFAOYSA-N	474.335	5.566	30	50	JKEA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1OCc1cccc(Br)c1	8781312	OSPGOUDTVGJORX-RPPGKUMJSA-N	494.267	6.401	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccccc4)sc3n2)cc1	16732036	PAFWIDKYVSQYRH-UHFFFAOYSA-N	454.473	6.360	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(C)cc1	18172551	LULZNRUTKWRQKJ-UBOZLPQGSA-N	492.663	7.784	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1	19809006	WBORJUFEOBSVPB-WAIKUNEKSA-N	473.685	5.776	30	50	JKEA	
CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2c(nc3ccccc32)c1C#N	20057549	JYENNBZLEHDNER-UHFFFAOYSA-N	489.623	5.666	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)c(Cl)c1	20406827	XQGNXCNTKJGAAO-DRAMBROLSA-N	492.399	5.092	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2ccc(C)c(C)c2)SC1=S	22257644	DPRXZCWPGFQWET-CJLVFECKSA-N	469.628	5.547	30	50	JKEA	
O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	43127669	ZIXNJVGTAXRKAP-UHFFFAOYSA-N	484.371	5.847	30	50	JKEA	in-vitro
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97952429	CUNIPPSHVAZKID-UHFFFAOYSA-N	470.069	6.261	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCOCCOCCOCCO	225994394	YRZKBYUVHVPTOG-UHFFFAOYSA-N	458.768	7.850	30	50	JKEA	in-vitro
O=[N+]([O-])c1ccc(C=Nc2ccc(Oc3ccc(N=Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	252438318	XPFXAVZTOAXBIC-UHFFFAOYSA-N	466.453	6.797	30	50	JKEA	
COc1ccc(-c2c(C#N)c(SCc3nc(O)c4ccccc4n3)nc(C)c2C(C)=O)cc1	951723500	WQMPLNBGVSTSEQ-UHFFFAOYSA-N	456.527	5.081	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccccc2Cl)c(C)cc1C	2728744	OPSGRTOHLQCUDS-SANMLTNESA-N	480.004	6.067	30	50	JKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	4177975	QAANDYPHGAULJT-UZTOHYMASA-N	450.494	6.087	30	50	JKEA	
C=CCn1c(CN(C)Cc2ccc(OC)c3ccccc23)nnc1SCc1cccc(F)c1	11881314	UTQFRTJQBVIUOS-UHFFFAOYSA-N	462.594	5.689	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1Br	13775310	GFXPFOLVYQBWBK-WYMLVPIESA-N	473.370	6.515	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97977053	MKTQHLVVIDAQON-SFHVURJKSA-N	482.905	5.935	30	50	JKEA	
COc1ccc(/N=C(\NCCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	104671849	GBBZABMKMJLTAP-HSZRJFAPSA-N	494.016	5.234	30	50	JKEA	
CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1	227091548	NZWBMIPQEFUQQW-VJBWXMMDSA-N	476.798	5.501	30	50	JKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1	230023230	YCNRLQPJOYYMIL-REWPJTCUSA-N	467.388	6.318	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	1857524677	SHGJAPHTPAAVEC-ZCKPZOIHSA-N	453.667	5.214	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	1018024	DWZOHIGONPAZLY-DEOSSOPVSA-N	453.579	5.184	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC	1214950	OZDYSMFTQQHNRK-XGCWNURASA-N	460.961	6.337	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2185584	ZTSDKBHUKUTMGP-HRFSGMKKSA-N	494.031	6.440	30	50	JKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1N2	9041061	WEYSXVKKUBNLON-IQMFZBJNSA-N	497.429	5.651	30	50	JKEA	
CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@](C#N)(c1ccccc1)C2	9860893	PPWMUQZDTAQAON-SANMLTNESA-N	460.555	5.136	30	50	JKEA	
Brc1ccc(/N=N/C(=N/Nc2ccc(Br)cc2)c2ccccc2)cc1	15635846	NFDDFZWHDCFSDK-WDGDOUNGSA-N	458.157	6.769	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OC	20322849	SCNHEDRIYNOEPR-SSOJOUAXSA-N	477.557	5.144	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97977050	AYBFPIRHQXTZIQ-GOSISDBHSA-N	482.905	5.935	30	50	JKEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)C=C[C@@]3(C)[C@H]21	257348960	KJIRZJKRURWDIA-NAWBDTRSSA-N	456.711	7.240	30	50	JKEA	
COc1ccc(/C=C/C(=O)[C@@H]2CCC[C@@H](C(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC	585662386	XMVTVEIUXFTDHJ-NFPADZQZSA-N	464.558	5.392	30	50	JKEA	in-vitro
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1	846446	KVMSFQOHOZMRPR-QFIPXVFZSA-N	472.522	5.096	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC	1209046	CRVNGVZOCVRMHV-QFIPXVFZSA-N	494.341	5.249	30	50	JKEA	
Cc1ccc(-c2nnc(SCC#CCOC(=O)c3sc4ccccc4c3Cl)o2)cc1	2184297	BAHZAEKUDJXNBK-UHFFFAOYSA-N	454.960	5.866	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1	2188264	HZPIJHFCYWZMRD-QHCPKHFHSA-N	479.020	5.883	30	50	JKEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)ccc1OCc1ccccc1	2248533	ILDZABSSMZQOLJ-AFUMVMLFSA-N	450.951	5.357	30	50	JKEA	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC	2971680	PUXPPONFMFYTRX-XYOKQWHBSA-N	497.787	5.052	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	8221066	UNRFDARCMOHDBJ-UHFFFAOYSA-N	450.836	11.518	30	50	JKEA	endogenous,in-man
Cc1ccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	8386691	BMJNAAHPQORAQR-MWAVMZGNSA-N	477.616	5.829	30	50	JKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)sc2c1CCCC2	8451101	JYWBYVWVYGVHOI-UHFFFAOYSA-N	483.537	5.128	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccc(Br)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12	8783417	MIVSBIPIKKWISN-FSSWDIPSSA-N	460.375	5.466	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1	9009498	OYPYVEKFUAKXHK-QHCPKHFHSA-N	462.933	5.301	30	50	JKEA	
O=C(O)c1ccccc1/N=N/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1	22017934	ZZBKBTOLFLEMHW-MNYSYKPMSA-N	498.546	7.066	30	50	JKEA	
CN(/N=C\c1ccccc1Cl)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	23115463	YXVMVNUPVZJREO-YUMHPJSZSA-N	477.793	6.697	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cccc(OCc3ccccc3)c2)C(=O)C1	100070763	AFMYPXRUXAYTFM-SANMLTNESA-N	474.597	6.125	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	100499150	CCQVWSNSCCPXFX-GOSISDBHSA-N	495.904	5.495	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccc(-c2ccc(Cl)cc2)cc1	101020066	FTHFNLZTOCAYKA-UHFFFAOYSA-N	455.126	10.451	30	50	JKEA	
COc1ccc(/C=N\Cc2ccc(O)c(OCc3ccccc3)c2)cc1OCc1ccccc1	102311922	JOWCQNPFYIOTHJ-FSGOGVSDSA-N	453.538	6.178	30	50	JKEA	
CC(C)(C)C1=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C(C(C)(C)C)C1=O	685944736	UFJLTTAJLMJQCH-UHFFFAOYSA-N	462.633	8.479	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc(-c3ccccc3)cc2c1=O	710368	MQQQTIPNRWCQIK-UHFFFAOYSA-N	463.584	5.050	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	998683	JYZZRWLIWGIAGZ-XJFCNFDWSA-N	479.624	6.453	30	50	JKEA	
CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2	1157935	LHLBGECHCYJMIT-UHFFFAOYSA-N	473.407	6.248	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	2788686	VXHJHVFOLDQHDX-CJFMBICVSA-N	482.045	5.998	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O	2987885	UFAXHRFIBIDXCE-HYARGMPZSA-N	463.942	5.750	30	50	JKEA	
C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC	13306185	JMSBVGDHGJMJDB-RMEKRLHFSA-N	477.615	5.159	30	50	JKEA	
COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1OCc1ccccc1	16267668	XVUGNFRMCYQBSN-XKZIYDEJSA-N	464.974	6.128	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97994408	FAERHQFEMYNVSO-QGZVFWFLSA-N	468.878	5.545	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1175637	ZSYNGCUICMZORB-JOCHJYFZSA-N	483.381	5.831	30	50	JKEA	
O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)C(Cl)=C1Nc1cccc(C(F)(F)F)c1	2143480	GMWLXXMECBKEPT-UHFFFAOYSA-N	495.206	6.301	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)c1	2543742	MOAMIOCINRNKHH-ZVHZXABRSA-N	468.376	5.297	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)c1	2544454	UFVRXPQYLXYDIR-DHRITJCHSA-N	458.370	5.842	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2792793	XXUYJCYBONORAW-MWTRTKDXSA-N	457.617	5.139	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(Cl)c(C)c3)cc2)SC1=S	2878375	MVDXWPCBZWHQNF-RCCKNPSSSA-N	460.020	5.884	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2927145	VLJFJZOVYAGSAC-IBVKSMDESA-N	461.989	6.187	30	50	JKEA	
c1ccc2c(c1)-c1ccccc1C2(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	31334033	LCSAOPVSVLGDLE-UIOOFZCWSA-N	462.545	5.605	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	101016711	WJASRFRWSRLPJC-UHFFFAOYSA-N	454.677	6.916	30	50	JKEA	
CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1	985529	FGVMSGZDOANVQA-UHFFFAOYSA-N	471.645	6.410	30	50	JKEA	
CC1=C(OS(=O)(=O)c2ccc(C)cc2)C(C)(C)[C@@H](c2ccc(Br)cc2)OC1=O	2321446	IKPXAUIVECDOFG-LJQANCHMSA-N	465.365	5.061	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl	3000340	FXUCFMZIZAQBJJ-UHFFFAOYSA-N	488.227	6.476	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	8413446	DUHYQHRSBOQYJS-MUUNZHRXSA-N	495.579	5.276	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9019339	RDJMUURHXNDDQK-NRFANRHFSA-N	464.861	5.040	30	50	JKEA	
O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1/N=C/c1ccc(Br)cc1	16310574	PBNDRBQSEFEHCD-ZMSCOZPXSA-N	482.222	5.447	30	50	JKEA	
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CCCC1=O)N2	16346342	XOANOLMARMISCQ-KRWDZBQOSA-N	474.424	5.235	30	50	JKEA	
CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	94979092	YPJIXVIHRPTUOE-VWLOTQADSA-N	491.563	5.116	30	50	JKEA	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n21	239038540	DJYHQUPQCQXQSB-NDEPHWFRSA-N	496.632	5.109	30	50	JKEA	
CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253501652	LSIDWNBKDSCZRU-ADGBBFSKSA-N	470.738	8.207	30	50	JKEA	
N#Cc1ccc(OC(=O)Nc2c(Br)cc(Br)cc2Br)cc1	641007	LSHRLVCUNCOMMQ-UHFFFAOYSA-N	474.934	5.457	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	970190	YIHAYLTWOMMOSQ-MNNSJKJDSA-N	480.564	5.784	30	50	JKEA	
CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)s1	1422409	IUJANJMAGSHUGO-CYBMUJFWSA-N	468.431	5.873	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1Br)Nc1ccccc1-2	3001057	WIYAQPDEFGKOQA-SFHVURJKSA-N	457.353	5.091	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2ccc3ccccc3c2)[C@@H](C#N)c2c(Cl)cccc2Cl)cc1	4546619	PFIWTYNMAXZESF-BJKOFHAPSA-N	474.387	7.819	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1	6457318	CBDXXHGBHMYGCC-VWLOTQADSA-N	482.561	5.501	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1	8456255	CSSQURDWQNAZTQ-SANMLTNESA-N	456.973	6.797	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1	13881932	YYDCEOONTZBHIU-HSZRJFAPSA-N	474.047	6.143	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	18244267	SELXHWILDMMDPY-NDEPHWFRSA-N	481.552	5.981	30	50	JKEA	
CO[C@@H]1C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1OC	95851253	MDLQEORKYVBTDV-OZKQNUOHSA-N	456.667	7.021	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	97950689	UXGSUVCYENSNFS-MRXNPFEDSA-N	499.848	5.063	30	50	JKEA	
C[C@H]1CCC[C@H](C)N1C(=O)C[C@](C#N)(CC(=O)N1[C@@H](C)CCC[C@H]1C)c1nc2ccccc2s1	239415397	UJCLWBBFSZLZRJ-LBYYDUDXSA-N	480.678	5.417	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2993906	SOTPHDAWMWIEOH-HXOBKFHXSA-N	498.626	5.314	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O	6378661	FTAZQLXJJOKQTR-JLPGSUDCSA-N	489.568	6.257	30	50	JKEA	
CC1=CC[C@@H](C[C@@H]2Nc3cc([N+](=O)[O-])ccc3C(=O)N2/N=C/C[C@H]2CC=C(C)C2(C)C)C1(C)C	8444124	KPUWTCIJZQUNEE-HDJNSIALSA-N	464.610	6.539	30	50	JKEA	
CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O	16269579	IRQJHUBPRAPSRP-QGOAFFKASA-N	459.281	5.048	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731155	ABBJJERFDXFRMK-RUZDIDTESA-N	482.596	5.233	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1	100864242	FNXJEQANBWIXSM-VZQSHRDHSA-N	497.682	6.323	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(F)c(F)c3)CC(=O)O4)C2=O)c1OC	218029601	LJPKLUGFLZHLNE-NBZOHKLQSA-N	464.420	5.039	30	50	JKEA	biogenic
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21	226074670	QIXLXONGXDQKHS-UHFFFAOYSA-N	478.636	6.590	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc2c(cc1Br)OCO2	636855	ARIYRXZKXAJWQF-UHFFFAOYSA-N	472.379	5.151	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC	672655	YLBUQRGAXWKIGL-UHFFFAOYSA-N	485.624	6.594	30	50	JKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC	1429655	XYASTTIAYPOZBE-GOSISDBHSA-N	490.625	5.679	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	2190623	MEIRECCTHBPYPR-RUZDIDTESA-N	468.638	5.107	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1Cl	2731802	AFGBAWUTJIXXJK-HJPURHCSSA-N	488.074	6.059	30	50	JKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2F)cc1	8695637	CAELDANLKUNNJS-PRAQEBQASA-N	498.554	5.900	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccnc2)cc1Br	8846432	AZJVCTMBIYLVPF-FQEVSTJZSA-N	483.749	5.589	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416332	HTWKILCZZJQQNH-GKVSMKOHSA-N	476.548	6.027	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	19855535	ZKWBSCFWIXQZRI-SRPFZCJZSA-N	493.987	5.772	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1OC)C(Cl)(Cl)Cl	97950752	CXGPOSMSJGHPQO-JOCHJYFZSA-N	479.920	7.621	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	100734503	FKJYMKUCDUHAMV-HNNXBMFYSA-N	459.270	5.799	30	50	JKEA	
C=CCN1CCN(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)CC1	1775976089	OGNPZCFMSHBNFV-TVKQRKNISA-N	464.638	6.359	30	50	JKEA	
Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCc3ccccc3C#N)cc2)ccc1Br	1875351976	OQQOFVLCWJOZEA-QGZVFWFLSA-N	493.357	5.392	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O	707694	PWAURRFDVVIRQS-UHFFFAOYSA-N	468.546	5.029	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	781705	FTUZWDGZDCZPJY-AFMDSPMNSA-N	475.635	5.957	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2)cc1	1201764	IBDCQPONYFIXBR-KDYSTLNUSA-N	457.570	5.543	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	1204779	JINPOIRZGZRVAF-AREMUKBSSA-N	471.513	6.018	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1	1215292	ZPCJZMPUNXESFE-DWXRJYCRSA-N	464.487	6.694	30	50	JKEA	
CCOc1ccc2c(c1)/C(=C1/SC(C(C)=O)=C(c3ccccc3)S1)C(=S)C(C)(C)N2	2909677	KYKJACLUFQMYCS-FCDQGJHFSA-N	453.654	6.766	30	50	JKEA	
O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCCCC2)c1ccc(Br)cc1	8765893	VGRZCDSPCVKBDI-UHFFFAOYSA-N	479.225	6.121	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C	8838039	GOBIJYHLFXPBLN-AREMUKBSSA-N	470.569	5.656	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	9805129	GRNOOQWONBBKLI-PUAOIOHZSA-N	489.955	5.289	30	50	JKEA	
CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccc3ccccc3c2)C(=O)C1	12402129	YWWYKPOWNZOYPL-UHFFFAOYSA-N	480.564	5.540	30	50	JKEA	
CCCCN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	12420042	JFVLLNVGDPYIEM-NRFANRHFSA-N	491.337	5.310	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	19761545	BDIRTTXPYYSWFV-BCHFMIIMSA-N	461.558	5.017	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1	20057884	BEOPBKVJABBFDM-RUZDIDTESA-N	478.633	5.221	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2ccccc2Cl)SC1=S	22257499	GBCKTNJYNLJXLJ-HMMYKYKNSA-N	476.019	5.584	30	50	JKEA	
CCOc1ccccc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1	25694819	XMTJQFQYGGIPGI-UHFFFAOYSA-N	459.586	6.319	30	50	JKEA	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	31350059	SFEUTIOWNUGQMZ-ZHLOSDGBSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
C1=CC2=N[C@]3(c4ccccc4)C[C@@H](c4ccccc4)C=C(c4ccccc4)N3C2=CC1=Nc1ccccc1	252679918	SXLNDPHCVCMBHL-JADSYQMUSA-N	489.622	8.051	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	257350739	ZTNVWNSFOFWHAJ-WSZNPBRBSA-N	486.674	5.496	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1ccc(Cl)cc1Cl	1079616	HZOJBXLIIBADBB-OAHLLOKOSA-N	450.312	6.435	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2520879	ULOHJNTYUAHSON-PIIWDFAUSA-N	496.538	5.555	30	50	JKEA	
CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2	4082808	XBFJCGNIGDUVKW-BGOLNKOXSA-N	498.623	6.862	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC	6355717	OHCJDSHHOCUMRP-HSZRJFAPSA-N	465.502	5.147	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	16732902	YKBGZPZWOPHWNK-BDYUSTAISA-N	499.563	5.635	30	50	JKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	59576028	MOQRKBVEMYSZBB-IXTGJRFUSA-N	470.675	6.237	30	50	JKEA	
Cc1ccccc1[C@H](C)c1noc(C2CCN(c3oc(-c4cccc5ccccc45)nc3C#N)CC2)n1	238950809	ZRDCWWIGIGHNQA-FQEVSTJZSA-N	489.579	6.594	30	50	JKEA	
COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]54C)[C@]3(C)CC[C@]2(C)CC1	244646956	GSIDIGLXCWJQPN-DFSZIQRSSA-N	480.689	6.629	30	50	JKEA	
O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(OCc2c(F)cccc2Cl)cc1	2325809631	QYCLUEPNWLKWNG-UHFFFAOYSA-N	470.924	6.272	30	50	JKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C)c(C)c4)c3C#N)c3ccccc3n2)o1	2111584	KZJMYZRHQBCOJB-UHFFFAOYSA-N	477.589	7.581	30	50	JKEA	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	2164716	NGJOGZSUNDNNLN-YVLHZVERSA-N	480.767	5.917	30	50	JKEA	
CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCc1ccccc1Cl	2773805	DLDFSKHIKQKQHZ-SANMLTNESA-N	476.960	5.672	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1	2779893	CXLBAKWDCNLGON-NVQXNPDNSA-N	461.627	5.653	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2784321	ZMPXKDDDPQKLDF-RNWIMVQKSA-N	495.575	5.376	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(Cl)cc3Cl)c2)SC1=S	3463793	HAYXTDVOYOGVGX-UNOMPAQXSA-N	466.411	5.838	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccs2)nc1C	8779269	BCQYEAOLEDGQDS-MRXNPFEDSA-N	488.974	5.126	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2)cc1	18123326	DIUKLAVPJZFJAJ-HMILPKGGSA-N	456.542	5.692	30	50	JKEA	
C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccccc2C)n1	20419160	FYPMDDHGFOCKPY-UHFFFAOYSA-N	490.698	7.065	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(Cl)cc(Cl)c1	100856267	MPPBTXRDISEIQS-UHFFFAOYSA-N	457.530	9.376	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	101016990	YASHBPCZOQFLFE-UHFFFAOYSA-N	482.731	6.755	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC	861247	WRYDWHIBPUMGRL-SOKVYYICSA-N	490.987	6.345	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1	890740	JTQFWFVVSIOJCV-UHFFFAOYSA-N	490.532	5.324	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC	1481060	QOMGRRPMWDCDNA-WHLCRQNOSA-N	485.540	5.900	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1	2772091	IJCIWXCNCLPGJW-NBGIEHNGSA-N	465.590	5.484	30	50	JKEA	
Cn1ncc(/N=C/c2ccc(COc3c(Cl)cccc3Cl)o2)c1C(=O)NCc1ccco1	2797986	QCSBJMNLWPBNSO-OPEKNORGSA-N	473.316	5.173	30	50	JKEA	
CC(C)CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1	8426788	DOQNULAAVYUFKO-MLIREZTKSA-N	499.942	5.610	30	50	JKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	8430923	UJUJCRDHJGVOHF-RUZDIDTESA-N	470.535	7.039	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013757	NIHSWWDEHXAREF-ZBLYBZFDSA-N	452.529	5.826	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)SC1=S	16196056	GHKCMFOJNHBFAA-NHDPSOOVSA-N	469.628	5.204	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	19799000	DAHADZRPPHWWRU-WAIKUNEKSA-N	472.368	5.537	30	50	JKEA	
CCCCCCCCCCCC(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97976995	PSICXPSWNJNPSC-HSZRJFAPSA-N	471.900	7.985	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253507435	XFJLKJQWWVLROM-CWLLEFFYSA-N	488.625	5.329	30	50	JKEA	biogenic
C=C[C@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	1857790229	KHTGOHDIOFYLDP-FISSIKFESA-N	483.554	5.907	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	709533	HIHNQKOFUMHHPW-DNOBIOAJSA-N	460.961	6.337	30	50	JKEA	
C[Si](C)(C)C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)cc1	169982908	OAZPAZSOEZAXID-UHFFFAOYSA-N	474.679	7.115	30	50	JKEA	
C[C@@H]1CN(/C(=N\c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)C[C@@H](C)O1	2050025175	XYROXIYMFJQMQU-LPQCRAQPSA-N	471.601	6.804	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Br)cc1	685678	UHTFOCJLPISSAC-QUGAMOGWSA-N	475.386	6.437	30	50	JKEA	
O[C@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cn1c2ccccc2c2ccccc21	2349426	FSEGUWHCTLRWKP-LBPRGKRZSA-N	473.335	5.640	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C	2757603	ZHJORMNPSIMQCL-LYZGTLIUSA-N	489.612	5.797	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2925345	DBXTTYNSLREUHE-MHECFPHRSA-N	486.395	5.545	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1	8590148	MRSNBFWRUDTURN-UHFFFAOYSA-N	457.477	5.687	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1CSc1nc(C(F)F)cc(C)c1C#N	13959793	FSFWIHAQXKHTLE-MWRNPHMMSA-N	496.515	5.200	30	50	JKEA	
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	14089759	YIMHGPSYDOGBPI-YZCVQEKWSA-N	470.694	6.269	30	50	JKEA	endogenous,in-man
CN(C)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	18285674	JDGYVPXJQPMSSF-MUUNZHRXSA-N	465.597	6.206	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1	19881140	GHBPDCCDZKATCA-QFIPXVFZSA-N	499.348	5.003	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ccc2nnc(-c3ccc(Br)cc3)n2n1	20038031	OAMPIDJQKDTICU-LSFURLLWSA-N	478.137	5.012	30	50	JKEA	
C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1	20159586	AUPYXSHCRVWHIO-KBKYJPHKSA-N	493.333	5.283	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(=O)c3ccc(C)cc3)c(OC)c2)SC1=S	32670972	OBPPBAFPIXQIMO-PDGQHHTCSA-N	459.976	5.263	30	50	JKEA	
C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC4(N=N4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	95100104	ZJMZIZZWLLQHJO-QODLNEMZSA-N	482.709	6.541	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100306394	QQBXBWOSIILNOU-QDPGVEIFSA-N	465.549	5.497	30	50	JKEA	
CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1	144293869	FYJLDICZGDFWKP-UHFFFAOYSA-N	481.630	5.538	30	50	JKEA	investigational
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	848112	KXVVEVYGAVLCCG-NWBLWUIWSA-N	475.585	5.494	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc(Br)cc2)o1	994269	IVYTWYDQSTVDGF-XMMPIXPASA-N	463.375	6.931	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC	1186068	MUKMFQBGGUXOAW-JOCHJYFZSA-N	494.341	5.249	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	9272603	DFTBZGXRMHEFCM-XYOKQWHBSA-N	482.286	5.481	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1	13196286	WREMQRJLUMVNCI-GTQUEGJOSA-N	465.977	5.749	30	50	JKEA	
Cc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1	16426393	DZDNNJMLGREJLW-WRHNGFHOSA-N	482.605	6.759	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1	19831198	PAJSQDJOQZZVTF-DEOSSOPVSA-N	479.960	5.416	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)/C(=N\O)C[C@@]34C)[C@@H]12	25549677	HBQJTIRACWIIGL-KAXIBHJWSA-N	455.727	7.753	30	50	JKEA	
O=C1C[C@@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12	95395294	NXJWJCWKUJMRGK-XMMPIXPASA-N	451.551	6.005	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	253498131	SHGJAPHTPAAVEC-URGMOTSCSA-N	453.667	5.214	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1	681715	INPCCUYFMCUOJH-YHAMSUFESA-N	475.932	6.236	30	50	JKEA	
COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC	718037	NSNQQXFSYVUFLB-DEXQXJORSA-N	490.987	6.345	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(Br)cc1	844317	FRWBIXHXZYUUFA-QRQCRPRQSA-N	486.793	5.637	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1	1213347	LJLRXKHWUPBPDS-MHZLTWQESA-N	457.570	5.719	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458983	OKYRPVOIYOZDOI-YKGWIAGDSA-N	490.559	6.503	30	50	JKEA	
CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N	6378703	MDYYRTUAZYWVPZ-UHFFFAOYSA-N	450.947	5.555	30	50	JKEA	aggregator
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	6844256	AHUMDLIBMIYQMU-UHFFFAOYSA-N	495.951	5.753	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	8415323	XCKVSQYTYXBRCS-XMMPIXPASA-N	498.545	6.347	30	50	JKEA	
CCN(CC)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccccc2)cc1	13475659	NSTJEVPMCRKUSG-GZCDXWOBSA-N	486.666	6.712	30	50	JKEA	
COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1	15836865	FXHQLTBTCMICEW-QINSGFPZSA-N	459.343	6.207	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	2155860	OOKMCIFREIPKIY-XLNRJJMWSA-N	466.603	5.475	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1	2542999	YYWZBMCMRZFIHT-VULFUBBASA-N	488.396	5.932	30	50	JKEA	
CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1	8590158	QKRCYNFKJWLIMU-UHFFFAOYSA-N	475.467	5.908	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	8816892	SDBRMROCHBVHGM-MHZLTWQESA-N	499.567	6.654	30	50	JKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@H]3c2ccncc2)c1	16426758	ANYDWTLFGIKHNA-VKGTZQKMSA-N	455.558	5.695	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1cccc(C(F)(F)F)c1	18197020	AZLXNGAKUNZOLG-UHFFFAOYSA-N	467.491	6.078	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1	18324932	DMWDXODJVBEXCB-WINIVTDRSA-N	457.599	5.735	30	50	JKEA	
O=C1CCc2cc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4oc3=O)ccc2N1	112537710	XGCBNOCLHVJCFM-SDNWHVSQSA-N	487.515	5.427	30	50	JKEA	
CC(C)c1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccccc1	239121140	JJIVDIAZLPRLAH-UHFFFAOYSA-N	490.357	5.384	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	253498129	SHGJAPHTPAAVEC-PAKXHTBSSA-N	453.667	5.214	30	50	JKEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	253508389	FXBIRHRIYHYRSO-JQCGPBJZSA-N	460.536	6.471	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1	648551	RVRCHXNWHVSBGD-RUZDIDTESA-N	479.548	5.190	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(SC)cc2)cc1OC	812858	YTUDGGDPIZUYGU-HMILPKGGSA-N	472.610	6.405	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1456170	QQBXBWOSIILNOU-LXFBAYGMSA-N	465.549	5.497	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1	2775879	QCBVFVUXVRXABN-RUZDIDTESA-N	465.546	5.034	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1O[C@@H](C)CC	8444394	MDYYBDCIRXDYDJ-JRPXNJEYSA-N	488.672	7.587	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	9380556	CTABYCHOQWVHKE-RUZDIDTESA-N	457.526	5.402	30	50	JKEA	
COc1ccc2c(c1)C=CN1[C@@H]2C(C#N)(C#N)[C@@H](c2ccc(SC)cc2)[C@@H]1C(=O)c1ccccc1	13881987	VEDLPEFOHVTTIE-REUBFRLUSA-N	477.589	5.827	30	50	JKEA	
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O	16673088	WFXRNAXCCFRNKJ-AKZVPZLLSA-N	491.550	5.115	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1	18286769	MLASCQDFELZPIC-KPURRNSFSA-N	465.597	6.300	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12	20159168	OSYCOFVSIRMMKT-XHVTZDQBSA-N	495.619	6.552	30	50	JKEA	
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC	60291134	NACZPBOVCXPUJN-UHFFFAOYSA-N	452.876	10.855	30	50	JKEA	
Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl	245226966	UOCUAURUGNTJOU-CLFJKUAKSA-N	469.972	5.038	30	50	JKEA	
C#C[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@H]1O	252695447	ZZCNSZHRBUQFSV-WSKJGKCVSA-N	464.734	6.921	30	50	JKEA	biogenic
Cc1ccc(S(=O)(=O)N/N=C/c2nc(-c3ccccc3)n3cc(C(F)(F)F)cc(Cl)c23)cc1	263639837	LCIPVSCTIQGXCE-KKMKTNMSSA-N	492.910	5.294	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1C#N	1064209	JGXNLGZILSUSEU-HZPDHXFCSA-N	493.942	6.253	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F	1156368	CKTATOYLZBRPCO-UHFFFAOYSA-N	495.978	6.110	30	50	JKEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1	2341044	GCZQEDYGYFHWIG-LGJNPRDNSA-N	485.396	6.010	30	50	JKEA	
C=CCN1C(=O)[C@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccc(OC)c(OC)c1	2669203	YMECEIKDYMOJIW-PQSQLZRBSA-N	478.401	5.073	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl	2772028	BFWSYKPRSBAJEF-QMHKHESXSA-N	472.006	5.343	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccc(Cl)cc1	5917804	POANNVAKCGNANT-UHFFFAOYSA-N	450.966	6.130	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	5918228	ULOHJNTYUAHSON-MMTVBGGISA-N	496.538	5.555	30	50	JKEA	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1Cl	9601186	OTSDRSRWXUIOPO-UHFFFAOYSA-N	478.430	5.332	30	50	JKEA	
CCOc1ccc(/N=C2\S/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)N2c2ccc(OCC)cc2)cc1	19912173	BUVRGUPLWVVXBM-UINIZAEWSA-N	489.553	6.201	30	50	JKEA	
CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC	85810523	KUVAEMGNHJQSMH-UHFFFAOYSA-N	456.708	7.276	30	50	JKEA	
COc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@@H](C#N)c2ccc(Br)cc2)cc1	624481	XAVSKTZZLNLNQK-ZEQRLZLVSA-N	464.359	6.130	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1	781631	GEZUYJWXMVRHHQ-PPHZAIPVSA-N	475.560	5.682	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	2860775	WLSBMUHYMZHRIP-UHFFFAOYSA-N	467.809	5.746	30	50	JKEA	
COc1cc(Br)c(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC	2931656	HPLRRNSDOTUINU-DDOPLPCHSA-N	495.398	6.275	30	50	JKEA	
CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC	2996830	KIKNRBFTPFJXDG-UHFFFAOYSA-N	474.395	5.290	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8424922	PJOGJEMEZVEDPT-FIPFOOKPSA-N	455.598	6.233	30	50	JKEA	
C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O	8738891	YUUBALUVTGESIQ-PXLXIMEGSA-N	453.995	5.006	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	8934923	WQOGOCSPRKPQCH-SIBVEZHUSA-N	459.567	5.755	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	9015102	JDFISVXSNMRDCM-HSZRJFAPSA-N	479.916	5.149	30	50	JKEA	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3F)cc2)C2=C1CCCC2=O	16265366	NBSIWCCBIOGRKQ-UHFFFAOYSA-N	489.543	5.293	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	27546925	NFUHHUIGNIHWIH-NRFANRHFSA-N	460.883	5.965	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1	253500051	VHSUWQHYYVDVEW-HFEMEIFLSA-N	486.674	5.963	30	50	JKEA	biogenic
CCN1/C(=C/C=Nc2ccccc2)N(CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21	334157155	NOBVYUAFIVGCEC-NEVHREGESA-N	454.379	5.162	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1	2190455	NBZFKLMQBRZSPD-OAQYLSRUSA-N	476.411	5.021	30	50	JKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1cc(Cl)ccc1OCc1ccccc1	2823771	DITXZFQUSWQZIO-STZFKDTASA-N	452.000	6.823	30	50	JKEA	
COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1	3672429	FXHQWVIJDKUUEE-UHFFFAOYSA-N	470.297	5.154	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1	8450787	RNDFNMJQZQDEQD-UKJJDJLKSA-N	478.636	7.476	30	50	JKEA	
CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2[C@H]1c1cccnc1	12384911	XLFANSUNKUGQQY-KRWDZBQOSA-N	458.370	5.684	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	13571584	OOVLMEFOTCOBFV-LJQANCHMSA-N	469.722	5.280	30	50	JKEA	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1	15220890	WWJUVYLUEOPOHJ-HZHRSRAPSA-N	464.974	6.209	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1F	16731216	HMXLWHSAOLJGBD-DEOSSOPVSA-N	460.505	5.131	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97950938	OAHFYPMLCIRBKW-NRFANRHFSA-N	484.339	8.266	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	98052550	JFACETXYABVHFD-CRWSXXAXSA-N	464.646	6.786	30	50	JKEA	in-vitro
CO[C@H]1[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@@H]2[C@@H]3C(=C[C@H]4[C@H]5C=C[C@H](C5)[C@H]43)[C@H]3C(OC(C)C)=C(OC(C)C)C(=O)[C@]132	101142547	PEBOIXSAFUPQGV-LSWHSULTSA-N	474.641	5.325	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)c(OC)c1	101903833	BNPLJGBQUAPUSS-YFCOXDMTSA-N	498.579	5.505	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253500226	ZTCKLNAEULJWDY-TXENLYQTSA-N	460.812	9.434	30	50	JKEA	biogenic
CO[C@H](Cn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21)c1ccccc1	1776005415	IOVDDPVBBGQYJO-HSZRJFAPSA-N	481.943	5.750	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)N(C(=O)Cc1ccccc1)c1ccccc1N2	718120	KPACZAZGZJXFKY-SLGOVJDISA-N	490.628	6.891	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	997813	KBBYLZOEDSNLOJ-SANMLTNESA-N	471.513	6.018	30	50	JKEA	
CC(C)Oc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)c1	2868173	OPCYTSSQKBYENK-UHFFFAOYSA-N	453.567	6.363	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cc(C)sc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4003268	WFTFVNFDKOGMMQ-IDISGSTGSA-N	483.637	6.069	30	50	JKEA	
COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC	4110520	WNRPXUVZAKVTPL-SOKVYYICSA-N	488.540	5.226	30	50	JKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1	8424593	SDMAXARYBIFTEC-UHFFFAOYSA-N	491.101	6.138	30	50	JKEA	
Cc1cc(-c2ccc(/C=C3\C(=O)S/C(=N\c4ccccc4)N3c3ccccc3)o2)ccc1[N+](=O)[O-]	8809731	VZOHVEJMYTZTJT-BDOZFWBASA-N	481.533	6.972	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC	9559956	WGXJLNCYBRTXNW-NZQKXSOJSA-N	469.537	5.500	30	50	JKEA	
Cc1cccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCC(C)CC3)n2)c1C	16675743	JEIHOVAYVNCVEE-CVKSISIWSA-N	494.441	5.677	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c1)C1=C(CCCC1=O)N2	20109990	VJXDHDKSLUFWLY-UHFFFAOYSA-N	478.932	5.528	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1OC	20322865	SCNHEDRIYNOEPR-NSYGIPOTSA-N	477.557	5.144	30	50	JKEA	
CCCCCCCCCCC[N@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	1772493049	ZFDBVXHVLAYZFS-KLLBICKCSA-N	481.745	5.600	30	50	JKEA	
N#Cc1ccccc1COc1cccc(C(=O)Nc2n[nH]c(-c3ccc(Br)cc3F)n2)c1	1875351694	FTPZHPVKTFXPOF-UHFFFAOYSA-N	492.308	5.076	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCC3	628469	NJMLHRSKVSHHBA-UHFFFAOYSA-N	466.415	5.170	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccccc3)c2c1=O	632090	UIHQRMKHGGBYEO-UHFFFAOYSA-N	451.548	5.181	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(Cl)c1	647978	YNSQPHWOCNCFRS-RBTNQOKQSA-N	456.973	6.569	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	709413	MMMVLXUCHWWCIQ-CBZJRKILSA-N	490.987	6.432	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccsc1	781671	ZNCPFHINWXHHQM-CJAUYULYSA-N	463.599	5.604	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2	2095465	ATUZEBOKNLMAMP-UHFFFAOYSA-N	477.029	6.093	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2772077	COTGBPVIOYXQPR-BVZFJXPGSA-N	483.967	5.420	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1C#N	2875485	NZMONLGVAHWSEI-ZWKOTPCHSA-N	459.497	5.600	30	50	JKEA	
O=C1CCCC2=C1[C@@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2Cc1ccccc1	12376404	HENGLVHGTJNJFG-QFIPXVFZSA-N	497.300	5.074	30	50	JKEA	
C/C(=N\N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccccc1O	12378744	CLNKIAJQLZLLCD-STBIYBPSSA-N	473.374	6.139	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1	13453152	VJBUUUDBNPBKAF-RJYGXOMWSA-N	483.655	5.456	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(Cl)c2)SC1=S	32670948	YWDWJLWHWGBNOD-STZFKDTASA-N	460.020	5.802	30	50	JKEA	
CCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	100498020	XWUYKPQQGOIKSQ-FQEVSTJZSA-N	494.960	7.015	30	50	JKEA	
C=C1[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@]2(C)[C@@H]1C=C1[C@H]2CC[C@@H](C(=C)C)[C@@]1(C)CCC(=O)O	299817526	GXLUGCOZQDLXAJ-SSEWOMRBSA-N	468.678	7.436	30	50	JKEA	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1F	1065926	HPLKVUBBUSECKR-UHFFFAOYSA-N	451.552	5.125	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1	2543012	YCCPLLWTOUNVAQ-LQKURTRISA-N	473.985	6.341	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1cccc(Br)c1	2543751	KPKOAJRNOQEGRM-AFUMVMLFSA-N	498.402	5.306	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)nc(SCn3nc(C)c([N+](=O)[O-])c3C)c2C#N)cc1	2785060	YWJQNXGMNYRFON-UHFFFAOYSA-N	463.441	5.119	30	50	JKEA	
COc1cccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2)c1	2793640	GXOQYEZOEOVKNC-HXUWFJFHSA-N	474.626	6.611	30	50	JKEA	
CCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)c1	2865375	ZANVEJLDDLRTGT-QFIPXVFZSA-N	480.395	6.948	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1	9086312	DLCPVUZKFDNGNY-NRESZANFSA-N	490.353	5.640	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1OC	14077399	SEYACWLRMDAUJR-QHCPKHFHSA-N	487.980	5.142	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C	96019726	LQFYQPOONUCHAS-UHFFFAOYSA-N	492.774	7.043	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	100499151	CCQVWSNSCCPXFX-SFHVURJKSA-N	495.904	5.495	30	50	JKEA	
C=CCc1cccc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O	198439497	PYGSWZHKIAJWDM-NRFANRHFSA-N	487.499	6.465	30	50	JKEA	
CC(=O)O/N=C(/C)[C@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253499383	FVBBCEGWZXAGFB-AIGZQHGQSA-N	491.628	5.861	30	50	JKEA	biogenic
N#C[C@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	4546562	QOGYSOYZVWRIPP-IZZNHLLZSA-N	488.812	7.920	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	4635343	PUDHDSNHHGNAGN-JOCHJYFZSA-N	491.365	6.514	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013748	XPIKHHMHPRQIHK-WTYVLRPYSA-N	496.538	5.555	30	50	JKEA	
C=CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1	15068284	DRKCWYBJHBYZQS-UHFFFAOYSA-N	474.601	5.107	30	50	JKEA	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1Cl	16267568	KCMOQANHCNMJPR-BNCCVWRVSA-N	451.729	5.031	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc([N+](=O)[O-])c1O	19794797	DMMXWKBYJTVHEB-MRDQGFSESA-N	471.513	5.679	30	50	JKEA	
O=C(Nc1ccc2ncccc2c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	33353308	BROQSKXUKUGCIS-LLVKDONJSA-N	456.211	5.208	30	50	JKEA	biogenic
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1140766	LZOWUIOBRYZYPC-XDHUDOTRSA-N	468.018	6.249	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1	2758184	IGDQTXZQCBFZPQ-NDEPHWFRSA-N	465.593	6.230	30	50	JKEA	
Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	8817031	TXXAPMZIVHGFTQ-OAQYLSRUSA-N	489.484	5.435	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C	9312945	YUTFNZGHPCRFMK-JOCHJYFZSA-N	491.415	5.229	30	50	JKEA	
CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	16286239	HCILPYIMPFJEKG-OSPHWJPCSA-N	451.588	5.462	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccs2)cc1	20322871	BKLBOQKPGQUKTD-HFJWLAOPSA-N	475.566	5.455	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1	100029538	POLSVAXEEHDBMJ-UHFFFAOYSA-N	466.706	9.264	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	101019846	QLMMQQSNXJQTTE-UHFFFAOYSA-N	481.677	9.831	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)c(C)c2c1=O	641593	QNZYMESYDZKWQS-UHFFFAOYSA-N	454.404	5.298	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC	2771967	USMWQQWZNCAKQV-XRHLQHRESA-N	491.584	5.027	30	50	JKEA	
C(=N/Nc1nc(N/N=C/c2cccnc2)nc(N(c2ccccc2)c2ccccc2)n1)\c1cccnc1	8986487	SBLDQGMLHLWUAJ-LVXWCJCWSA-N	486.543	5.023	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	8987437	VMUUXUPOOLFMDP-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1	11787387	FVCTXDUWXORQCQ-UHFFFAOYSA-N	486.974	6.862	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OCC	16393082	OUXZHJQYZQWIKH-FQRUVTKNSA-N	461.558	5.019	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	18143042	CQOZFFKFCBODKR-MUUNZHRXSA-N	482.580	6.157	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1	19943543	RWNZKIHAZNZGOB-HSZRJFAPSA-N	471.981	5.549	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1	85504777	UBNJQWYYWIBSGN-ZNTNEXAZSA-N	474.726	8.999	30	50	JKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OCc2ccccc2)cc1	100307144	UCRLEKRZANBRGU-UHFFFAOYSA-N	466.706	9.433	30	50	JKEA	
C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253499470	HRDICSRHUYHWAD-OJXXPVRESA-N	492.747	9.293	30	50	JKEA	biogenic
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	672290	RFPYKQVIALGMBE-LGGPFLRQSA-N	469.585	6.046	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)c(OC)c1	1170617	QIKSJXBGAXKCRI-QFIPXVFZSA-N	494.341	5.249	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)ccc1OC	2771966	USMWQQWZNCAKQV-MYUZEXMDSA-N	491.584	5.027	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCC	2923071	BDTSOMZMDIZDGL-ZBLYBZFDSA-N	475.585	5.027	30	50	JKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	8430922	UJUJCRDHJGVOHF-VWLOTQADSA-N	470.535	7.039	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1	8440735	DSMLUTBGVOHHBV-NLFFAJNJSA-N	465.977	5.200	30	50	JKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(Br)c2)C3)cc1	9348941	INRNOCKTSUVHJQ-BCHFMIIMSA-N	459.387	6.737	30	50	JKEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Br)ccc1OCc1ccccc1	9359304	BYUDIPQQZSUFBV-AFUMVMLFSA-N	495.402	5.466	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)s2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	9434521	QGZCXRGPBHLBND-VOIUYBSRSA-N	453.629	5.965	30	50	JKEA	
O=C(/C(=C\c1ccccc1I)c1nc2ccccc2s1)c1ccccc1	15685110	GWPJOGCRTGRLGO-SAPNQHFASA-N	467.331	6.324	30	50	JKEA	
CCCCOc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC	20500235	JIURBIUAMPBBKA-UHFFFAOYSA-N	488.422	5.728	30	50	JKEA	
CSc1ccc([C@]2(O)[C@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1	25560240	JWRDKALOBUJNMN-OMPOQIBKSA-N	468.647	7.236	30	50	JKEA	
Cc1c(C)c2c(C)c(C)c1C[S@@+](C)Cc1ccc3ccc4ccc(cc4c3c1)C[S@+](C)C2	25694428	SUXNWRVSKCHQDY-ROJLCIKYSA-N	458.736	7.437	30	50	JKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccco2)cc1	229963212	BOXWBDCIFYSOOC-REWPJTCUSA-N	451.320	5.849	30	50	JKEA	
C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253499469	HRDICSRHUYHWAD-IOIHTOGDSA-N	492.747	9.293	30	50	JKEA	biogenic
N#Cc1c(NC(=O)c2c(F)cccc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12	1875287372	HXOCLRQTKJLCFU-UHFFFAOYSA-N	469.907	5.744	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(NC(C)=O)cc2)cc1	1026726	SJEVBVCNNRYXNA-WTYVLRPYSA-N	453.542	5.633	30	50	JKEA	
COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1	1434798	SWIBZQLXQNJJBO-CCLHPLFOSA-N	454.526	5.461	30	50	JKEA	
CCOc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)ccc1OCc1ccccc1	2822733	FLWGFQGIVDAJIG-JCMHNJIXSA-N	461.608	6.568	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCCC	4065065	NSAXGXMHIDMEEE-KDYSTLNUSA-N	459.586	5.790	30	50	JKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4637258	OKNRQGVOSVGBKJ-FNZWTVRRSA-N	470.519	5.965	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1C	9070343	NTTIICDBPLZABM-VWLOTQADSA-N	482.596	5.233	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	9113372	NHUCYTQLMRBXEA-FQRUVTKNSA-N	461.558	5.019	30	50	JKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1	9428459	RNTCDTVJDIWCCC-URAOTHONSA-N	494.616	6.793	30	50	JKEA	
COc1ccc(/N=C2\NC(=O)/C(=C\c3cccc(OC)c3OCc3ccc(Cl)cc3)S2)cc1	16216056	ZZNCXUOFRDQJGZ-HYARGMPZSA-N	480.973	5.828	30	50	JKEA	
Cc1cc(Br)ccc1/N=C/c1ccc(/C=N/c2ccc(Br)cc2C)cc1	18140977	OPMCYVBWXGBRET-BKHCZYBLSA-N	470.208	7.330	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1	253412816	SDDBOXMUCJMOPH-MVOIGYSNSA-N	486.564	7.076	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)s2)cc1	672589	QEGDCNLTYXOKIF-IZHWHUGBSA-N	481.415	6.499	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	848019	NFXOEKCCTFJGGL-QCDSWUKFSA-N	493.603	5.843	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	2771857	UVKAKEHHGFTVQA-BVZFJXPGSA-N	496.003	5.759	30	50	JKEA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1	4283019	RPKQKIMWAFUBGB-SHXDQTRASA-N	486.435	5.199	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc2c(c1)OCO2	9861363	BQHNCFYBCIPRFS-MHZLTWQESA-N	466.537	5.868	30	50	JKEA	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	16392980	NDRXRLCPEOVRJJ-RUZDIDTESA-N	481.633	5.964	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(-c2ccccc2)cc1	20560988	PIMMQBJFTSQWFM-NREPNLDQSA-N	499.607	5.452	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	35973755	ASLDUKCWEUMMEJ-GTQUEGJOSA-N	484.423	6.697	30	50	JKEA	
FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	2053225650	YRUIBEKLLDGFKP-UHFFFAOYSA-N	494.279	8.090	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	648626	RFFFGPSNMBERMS-RUZDIDTESA-N	496.003	5.705	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OC)cc2)cc1	861407	MHTZYNYKCHSJND-KMRXNPHXSA-N	487.596	5.551	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1	1177810	IVUTYYYOFFFSBG-HSZRJFAPSA-N	469.507	5.378	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	2055187	GLNDGPGZTUIMBD-JOCHJYFZSA-N	472.423	5.929	30	50	JKEA	
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1	2544706	JLBCWDKOKHFDEE-UHFFFAOYSA-N	474.449	5.802	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccccc2Cl)c(C)cc1C	2728745	OPSGRTOHLQCUDS-AREMUKBSSA-N	480.004	6.067	30	50	JKEA	
O=C(Nc1ccccc1C#Cc1ccccc1NC(=O)c1ccccc1F)c1ccccc1F	2903248	LOMAQJXWYXIMTI-UHFFFAOYSA-N	452.460	5.869	30	50	JKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1	8430489	UXOGKCZHIMRWFU-WRONEBCDSA-N	462.549	6.389	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(C)cc1	18172547	LULZNRUTKWRQKJ-NYFMKLKXSA-N	492.663	7.784	30	50	JKEA	
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1	96014343	SNVFDPHQAOXWJZ-SANMLTNESA-N	477.560	5.249	30	50	JKEA	endogenous,in-man
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O	253499723	USYILRBKYRYHRW-LMBKNKKASA-N	455.436	6.335	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O	628471	NHWHAXZVPNLVDZ-UHFFFAOYSA-N	465.575	5.489	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccccc3)CC2=O)N1	848074	LNTKNAOVHRVITB-MUAVYFROSA-N	465.593	6.401	30	50	JKEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	1303808	WZTYGCZHFPXYMH-CVKSISIWSA-N	476.558	5.095	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1	2757379	MVVANODNUXCWDW-SANMLTNESA-N	461.558	5.064	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc3ccccc3s2)oc(-c2ccccc2)c1-c1ccccc1	2886501	UVBVMMOJEQCCMS-UHFFFAOYSA-N	467.575	6.826	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2926158	SJOPIKKFEZBHNY-KBMIEXCESA-N	484.423	6.554	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2	4065622	ZJXKQRGEILBXMA-PUAOIOHZSA-N	468.906	7.338	30	50	JKEA	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2cccc(F)c2)C2=C1CCCC2=O	4489268	YEYCGDDVNWLGLX-UHFFFAOYSA-N	489.543	5.293	30	50	JKEA	
COc1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1Cl	16226903	UBMYNKIZACAJIK-PKAZHMFMSA-N	496.015	5.220	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760452	TYADCZUONSYQFA-ZBLYBZFDSA-N	486.568	5.832	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20322540	WULMMTRKDDXFQQ-PIIWDFAUSA-N	467.565	6.280	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1	33359848	OFBANDBMHLEMFA-XRKRLSELSA-N	474.730	6.018	30	50	JKEA	in-vitro
Cc1ccc(S(=O)(=O)OCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1	1857777688	YGUQRAVYSJTWCT-UHFFFAOYSA-N	457.592	5.117	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2)cc1	1201768	IBDCQPONYFIXBR-IDISGSTGSA-N	457.570	5.543	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	3087847	BJHBSQKYEBKILT-YCPBAFNGSA-N	452.124	7.565	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC	9559954	WGXJLNCYBRTXNW-REWPJTCUSA-N	469.537	5.500	30	50	JKEA	
C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccc(Cl)cc1	14009214	BQVVQZFMAPVNQR-XYGWBWBKSA-N	472.972	6.462	30	50	JKEA	
C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC	20109858	JZLAECSRILHFJF-UHFFFAOYSA-N	472.379	5.114	30	50	JKEA	
CCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1	100854424	YHGNHNFZDZLFJN-UHFFFAOYSA-N	450.645	6.507	30	50	JKEA	
CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@H](Cc1ccc(C)cc1)c1ccccc1	169819982	NBYATBIMYLFITE-GDLZYMKVSA-N	465.798	8.634	30	50	JKEA	in-vitro
COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	709552	HHNXCEHQFRCPMZ-CBZJRKILSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	1176810	IPMXSMRTPQNPLK-FQEVSTJZSA-N	472.770	5.104	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1c(F)cccc1Cl	2758804	AQMPEZMRTLAXAR-FATZIPQQSA-N	475.969	5.092	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1	8809558	NTDIPBFVGIZDCF-UHFFFAOYSA-N	472.551	5.988	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9113729	AOEWJTIKSYNOJD-VWLOTQADSA-N	463.364	6.810	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760502	BZCMGWNRCVFGIK-IDISGSTGSA-N	457.570	5.630	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(F)cc1Cl	19841329	MUFUQZKCEFKWHO-UHFFFAOYSA-N	451.929	5.851	30	50	JKEA	
CON/C=N/C(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C	59114735	BPFUIWLQXNPZHI-IBGZPJMESA-N	474.266	5.204	30	50	JKEA	in-vitro
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	100552821	MHNRPFLKBAEXEC-XDHUDOTRSA-N	481.976	5.369	30	50	JKEA	
O=C(C(F)(C(F)(F)F)C(F)(F)F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	169795609	XFMXXCDEWNANAK-VKHMYHEASA-N	482.061	5.424	30	50	JKEA	
Cn1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c2ccccc21	253623870	ROQQCFZQKZXXGH-ORBAKXMTSA-N	488.499	5.489	30	50	JKEA	
O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Oc2c(Cl)cc(Cl)cc21	299738259	OQEUXMZZXKQKAQ-BASWHVEKSA-N	464.924	5.840	30	50	JKEA	
C#CC(F)(F)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(C4CC4)cc3)C[C@]21C	669678970	OWPPSPZDYGHPAN-IFJBLKETSA-N	462.580	6.463	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)sc2c1CCCCC2	866730	DRWBTEJWGSWYLE-KSSFIOAISA-N	491.564	6.059	30	50	JKEA	
COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c(OC)c1	16215439	RVVVLVDPSOSTHT-JVWAILMASA-N	489.373	6.036	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1C12CC3CC(CC(C3)C1)C2	16267239	GAHQDWWJUKWHRS-UHFFFAOYSA-N	450.652	5.588	30	50	JKEA	
CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC	60272259	VLHULKFZDRGQAJ-UHFFFAOYSA-N	466.903	11.245	30	50	JKEA	
CC1(C)CC(=O)C(=CNCCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)C(=O)C1	100424029	JNWRYAJGWQFNOV-UHFFFAOYSA-N	494.463	5.982	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCC)c3ccc(Br)cc32)SC1=S	100871559	VVSKAMYVFCSUBS-HNENSFHCSA-N	495.508	6.138	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Br)cc1	101016839	JCRHASYDGFLNJP-UHFFFAOYSA-N	474.549	7.551	30	50	JKEA	
CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1	252515390	JLMPXCWQQNZUJX-DZOTVWCASA-N	454.570	6.292	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	654595	NHGGMQREABJAAP-NGOKVRLYSA-N	467.525	5.905	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1	673589	DPFOSHOCVXXCGH-HHHXNRCGSA-N	489.612	5.750	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc1OC	709937	DVSIYWDOMYVZHA-RKOGDMNLSA-N	462.496	5.962	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)sc2c1CCCC2	854141	ZNFMGMCELMZSQQ-UHFFFAOYSA-N	498.457	5.232	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2	893621	JPHMYXDEOGYCSG-WAIKUNEKSA-N	468.500	6.211	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2scc(-c3ccc(C)o3)c2c1=O	947696	MCJWATCDDDWFSZ-UHFFFAOYSA-N	456.976	5.841	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)c(C)c1	1164790	HABVMCYCDCPLEX-QFIPXVFZSA-N	493.357	5.334	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S	2533083	FPHBLDNQTCUZCJ-IWIPYMOSSA-N	489.666	6.270	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3OC(F)F)c2C#N)C1	2791232	CNVHRXTXHYPTEZ-LLVKDONJSA-N	483.378	6.387	30	50	JKEA	
CCOC(=O)N1C/C(=C\C=C\c2ccccc2OC)C(=O)/C(=C/C=C/c2ccccc2OC)C1	4547548	AZUKFJBRKLFERO-DWUPUASMSA-N	459.542	5.324	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)cc1	12097432	ASHRMFIJAWLVNB-UHFFFAOYSA-N	460.883	6.074	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5cc(OC)ccc5nc3O)CC(=O)O4)C2=O)cc1	263586330	SRGOAOFJPZUFAC-BJTQHKIYSA-N	495.487	5.015	30	50	JKEA	biogenic
CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	1126777	SAGDTEXMBZADCX-HSZRJFAPSA-N	479.001	5.560	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCCOC(C)=O	2189319	BCBAPHBTROTDSW-GDLZYMKVSA-N	485.580	6.100	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C(F)(F)F)c1	2845172	KCMRFVOCQGRGHV-GAJHUEQPSA-N	473.466	5.769	30	50	JKEA	
CCCOc1cc(Br)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC	2859676	JXKBHUMRMFDTJG-JOCHJYFZSA-N	489.435	5.156	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccccc2C)SC1=S	2993424	XSHSHGUHEQLTEQ-ZHZULCJRSA-N	490.444	5.603	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1OC	4081719	FDZNRUBWUYUDNE-JWIGPWBQSA-N	495.406	6.990	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C(=O)OC)cc1	8846337	YIHAYLTWOMMOSQ-PZGXJGMVSA-N	480.564	5.784	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	22064049	NVTQCWQVFWEODO-KCWPFWIISA-N	450.538	5.187	30	50	JKEA	
O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253414048	WIAKLVGRLYKAGD-WQFTWXBESA-N	468.417	5.295	30	50	JKEA	biogenic
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)c([N+](=O)[O-])c1	712031	BCFMVXQQEZMFRA-UHFFFAOYSA-N	474.351	5.758	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])s1	1304065	XONRYUBXODFUQR-SANMLTNESA-N	487.581	6.042	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc1)C1=C(CCCC1=O)O2	2815526	MLUHBNBLLWQMDJ-UHFFFAOYSA-N	484.957	5.236	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	3812888	SGTNSNPWRIOYBX-HHHXNRCGSA-N	454.611	5.093	30	50	JKEA	biogenic,fda
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1coc2c(Cl)cc(Cl)cc2c1=O	4064330	XGAPCVBRQRLZNI-OAQYLSRUSA-N	455.341	6.322	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	8398511	ZBIMJYWEHQZVSP-HXUWFJFHSA-N	480.719	5.378	30	50	JKEA	
COc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	8854493	TXCISFRNGOMHIN-ZIOPAAQOSA-N	450.575	6.213	30	50	JKEA	
COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	10013639	XLVGVSVMSMGJRS-MMTVBGGISA-N	498.554	5.540	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1cccc(C(F)(F)F)c1	36046215	NVEUINBAXWRBSH-UHFFFAOYSA-N	481.518	6.468	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2-c2ccccc2)n(CCc2ccccc2)c2nc3ccccc3nc12	1776006772	ZZXUZQBLJAYXGR-UHFFFAOYSA-N	493.570	6.618	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	648481	QWHLJJBFXQGZHW-VWLOTQADSA-N	481.976	5.459	30	50	JKEA	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Br)c1	1074986	JVNWUHFBFDPSDS-UHFFFAOYSA-N	487.423	5.153	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc(F)cc1)C1=C(CCCC1=O)N2	1157948	DSMUMNUKOHYNDF-UHFFFAOYSA-N	451.925	5.759	30	50	JKEA	
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3OC)C3=C2CC(C)(C)CC3=O)cc1	1205414	JQMTUFBVPVQBCP-UHFFFAOYSA-N	485.624	6.594	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)cc1	2544535	CEWNRVIMKYTKEM-OGLMXYFKSA-N	485.565	5.397	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	4133483	WZJNZTYDUDVWBF-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC	9559955	WGXJLNCYBRTXNW-NFBKMPQASA-N	469.537	5.500	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	19772458	MTWHQAGVRJHPHU-HOFKKMOUSA-N	471.597	5.680	30	50	JKEA	biogenic
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857855	RHMGQKDHCDYNTO-UYGSHGSRSA-N	499.654	5.304	30	50	JKEA	
C/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100299612	KBNQBCQYQHNTPV-UAHQCSBISA-N	488.456	5.325	30	50	JKEA	biogenic
CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](/C=C/c2ccccc2)C2=C(N1)c1ccccc1C2=O	245239838	FLEZDLNBQLEVIA-RLRHFVFQSA-N	481.636	6.805	30	50	JKEA	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc3occc3c2)NC(=O)N1CCc1cccs1	1875321935	BKIQJMNMNMSERL-OAQYLSRUSA-N	492.578	5.175	30	50	JKEA	
Cc1sc(NC(=O)[C@]2(C)CC2(Br)Br)c(C#N)c1-c1ccccc1	2091301	KUQVVJCSKXDQJD-INIZCTEOSA-N	454.187	5.430	30	50	JKEA	
O=C(Nc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	8015266	DIFDCQXAPYQAEC-UHFFFAOYSA-N	496.260	5.582	30	50	JKEA	
Clc1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1	8872314	JEGVBPQWTYJFEH-WPWMEQJKSA-N	473.968	5.965	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1	8904821	FEZSKTJAKVABSS-MRXNPFEDSA-N	475.751	5.342	30	50	JKEA	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(Cl)cc1	12412080	VCPWUCVZNWDMFU-NMLDKSGZSA-N	488.343	5.488	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2	20568863	YDWUBOHPYJSUCL-CYBMUJFWSA-N	450.460	6.917	30	50	JKEA	
CCCCCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1	95828101	VZPQKRWFMVMLSI-UHFFFAOYSA-N	459.675	5.925	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	685710	JJPGTIZLYKLPGF-HMILPKGGSA-N	456.542	5.779	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	781260	YNUDRUSAHYCTBC-SIBVEZHUSA-N	491.609	5.521	30	50	JKEA	
COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1	1056904	WXSONDFAKQSPNW-APWZRJJASA-N	487.507	5.226	30	50	JKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1OCc1ccccc1	6143981	IIFUXBZLXYRZSW-NRFANRHFSA-N	489.597	5.221	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SC[C@@H]3COc4ccccc4O3)c2C#N)cc1	6405869	CJJPICIHEFSAJN-QFIPXVFZSA-N	466.562	6.228	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1	8818189	IXRRGUVMAQIMRC-QFIPXVFZSA-N	474.513	5.535	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)sc1C	9008402	PXCXQEBNDCNTOP-GOSISDBHSA-N	487.350	5.444	30	50	JKEA	
N#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccc(Br)cc1	19805691	DLSWKNOSYPJLOO-UHFFFAOYSA-N	455.768	5.782	30	50	JKEA	
CCOc1cccc(-c2cc(C(=O)O/N=C(/C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)c1	20562393	ROUNRYRHAPIPHI-RGXNXFOYSA-N	466.581	7.179	30	50	JKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=C/C(Br)=C/c1ccccc1	252320592	CDBJDCXPJGIOAM-XFUCFUDISA-N	454.180	5.811	30	50	JKEA	
CCCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	252463144	ZFDBVXHVLAYZFS-JHEIDAOLSA-N	481.745	5.600	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1175436	VSMGWHOQUJNRJS-KBMIEXCESA-N	458.558	5.888	30	50	JKEA	
C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1)c1ccccc1O	8927095	DNGWUAZBAPDRRY-LQKURTRISA-N	459.347	6.115	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	25783226	FLVLNJQDCOSNPN-MUUNZHRXSA-N	495.579	5.276	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@]4(C)CC[C@H]32)C1	253499229	QTCHKJHHOXJVTN-QELBYMHASA-N	463.574	6.052	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)c1	729534	JOZHLQIGIAJUEA-OQRWROFFSA-N	474.944	6.057	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)cc2OC)cc1	808757	NUGZFEXELJHCJC-YRVHBCJASA-N	486.568	5.701	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2sccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1002421	LCIHBDHIEMSISD-FQRUVTKNSA-N	469.610	5.760	30	50	JKEA	
C=C1CC[C@H](OCCCN)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	65743035	RAIPMHBURQASRR-BAUWAPLESA-N	457.743	7.107	30	50	JKEA	in-vitro
Cc1c(C(=O)Nc2cccc(C#Cc3cccs3)c2)nnn1-c1ccc(-c2ccccc2)cc1	1875352337	BTGGQJZMVLDWBC-UHFFFAOYSA-N	460.562	5.956	30	50	JKEA	
C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1	634042	UNDHJHICISFLLI-AREMUKBSSA-N	467.521	5.502	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(Br)cc1O	851460	VEABXXDMAWGCAL-RUZDIDTESA-N	478.386	6.626	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1sc2ccccc2c1Cl	1165428	AGKUVIGIJZFDQZ-UHFFFAOYSA-N	455.992	5.983	30	50	JKEA	
C=CC[C@@H](Nc1ccc(Cc2ccc(N[C@H](CC=C)c3ccc(C)cc3)cc2)cc1)c1ccc(C)cc1	2132028	JRVCPQZDJWRIRA-VSJLXWSYSA-N	486.703	9.353	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	2190651	UTXDHKLGCWHMSK-JOCHJYFZSA-N	492.012	5.018	30	50	JKEA	
Cc1sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(C#N)c1C	2737435	KVDRFDOAAXRRCN-UHFFFAOYSA-N	462.372	6.467	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	2792825	DWAMXDDWZNNXEQ-HSZRJFAPSA-N	452.551	5.465	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1	9362755	MKTSPPXARBQAMO-SANMLTNESA-N	487.552	5.411	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	9635707	UUWFDEVABYCSCA-DFBJGRDBSA-N	497.682	5.805	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1c(Cl)cccc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2	9680437	QFWAWIXSARREQF-VWLOTQADSA-N	463.364	6.810	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc1	12411782	ZMRAMRAQNCUELB-PIIWDFAUSA-N	463.581	6.632	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	18117444	YUKKGPMZXVCBGI-SBUREZEXSA-N	461.612	5.513	30	50	JKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1	18276134	CEBSZZPTBSXEMS-MHZLTWQESA-N	483.637	6.709	30	50	JKEA	
CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	20175578	PINDMLNUGUJJRF-QHCPKHFHSA-N	451.523	5.538	30	50	JKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	1077927	RIRMVDIRMSDVAC-CRYYWNKWSA-N	454.482	5.124	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(OC)c(OC)c2)cc1	1102334	BFJDXMNAVYJYFK-APYJYERMSA-N	491.587	6.933	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1175329	NJDNLAXXQYLKLL-NFQMXDRXSA-N	486.974	6.479	30	50	JKEA	
Cc1ccccc1[C@H]1CC(=O)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2	1445836	IGMCCZALCNFLJU-GOSISDBHSA-N	496.057	6.320	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1456172	QQBXBWOSIILNOU-FIPFOOKPSA-N	465.549	5.497	30	50	JKEA	
Cc1ccc(NC(=O)CC/C(CC(=O)C(C)(C)C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C	5891009	NIPPLOVLPVYPFT-NLRVBDNBSA-N	483.525	5.312	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1[S@@](=O)Cc1ccccc1	6457323	UZVVTLXRBVKNFD-SSEXGKCCSA-N	473.395	6.358	30	50	JKEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)cc1Br	9560061	PMEUQDROPYJCKH-DOMZBBRYSA-N	490.781	5.124	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1	12381392	UISYSNMVWLWOIA-MRXNPFEDSA-N	452.580	5.531	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	15836654	NGDLOANOXGZKDD-NRFANRHFSA-N	474.548	6.318	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760447	XPVGLNWTMINTRB-FIPFOOKPSA-N	494.547	5.700	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O	257349870	RYQLPEIHPPIGFM-DWZHFRIKSA-N	454.695	7.305	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc(-c6ccccc6)cc5)C(=O)[C@@]4(C)CC[C@@H]32)C1	390834837	GJRPLKXMJWYDAD-RRPDLUKYSA-N	494.675	7.811	30	50	JKEA	
CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccc(C(C)(C)C)cc3)N(C)C)o2)CC1	1857800057	ZRXVDIFYTXOCAV-XBEWDXHHSA-N	450.671	7.023	30	50	JKEA	
Cc1cc(Oc2ccc(CNc3oc(-c4ccc(Cl)cc4)nc3C#N)cc2)ccc1Cl	1857800853	WVKLAEBNZNDEHN-UHFFFAOYSA-N	450.325	7.233	30	50	JKEA	
N#Cc1c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCCC2	2111208	BCHVDQPQILZABM-UHFFFAOYSA-N	482.634	6.231	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OC	2925669	BLSJWNQRDLCLDX-IBVKSMDESA-N	477.626	5.353	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1c1ccc(Cl)cc1	2972397	LAXNTAFPPITJMQ-VWLOTQADSA-N	498.966	5.733	30	50	JKEA	
COCc1cc(C)nc(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C#N	8994541	PLQZLEHVIRQHIM-UHFFFAOYSA-N	461.631	5.607	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1	13548737	OLONXPOHKUYEKD-JOCHJYFZSA-N	493.357	5.414	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	13553071	XFRSZQFSPLVBPC-HHHXNRCGSA-N	492.531	5.661	30	50	JKEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	13564195	UPAVOFKNNOJCHR-MHZLTWQESA-N	484.596	5.022	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(SC)cc1	20482312	VTGSFKQTYOLWEN-BXKMTCNYSA-N	468.018	5.987	30	50	JKEA	
O=C1/C(=C\c2c(Cl)cccc2Cl)C(/N=C/c2c(Cl)cccc2Cl)=NN1c1ccccc1	25575967	ZPPQRFOIFUYCES-VZUKFKQUSA-N	489.189	7.163	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1	239433956	YULXTJZGDHMSME-KEKSMWEKSA-N	460.578	5.935	30	50	JKEA	
CCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	252461082	KIXWKGKZSPFKJN-OSKKDRMXSA-N	467.718	5.210	30	50	JKEA	biogenic
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCC[C@@H](Cc1ccccc1)c1ccco1	252693875	GOLCHXGJBJEBAJ-VILFDAGISA-N	463.618	5.113	30	50	JKEA	biogenic
O=[N+]([O-])c1ccc(C=Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1	254397793	DOOCNXDBUMXAHV-UHFFFAOYSA-N	468.556	7.728	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12	1776005255	FLXCKKUJZXSKKR-UHFFFAOYSA-N	469.907	5.744	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O	632056	CGCGISDYIBPWCA-UHFFFAOYSA-N	476.579	5.057	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1	1214477	DAGIFLQVGWBHKM-SONOPUAISA-N	478.548	6.090	30	50	JKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)cc1	1261079	YHUPLGOEEUCBGL-MMTVBGGISA-N	456.973	6.569	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2	2073776	WGSVGCBCCNNGPV-NRFANRHFSA-N	459.487	5.488	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cccc(Br)c2)C1=O	6378670	YXJQVWNAYDRRFG-ATVHPVEESA-N	460.349	5.001	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C(C)(C)C)s2)C2=C(CC(C)(C)CC2=O)N1	10013791	VYQAXASHKCAWOJ-DEOSSOPVSA-N	466.622	6.427	30	50	JKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)c1	16447526	FJLRUXSSTBNVPZ-QZXCRCNTSA-N	462.496	5.962	30	50	JKEA	
C/C(=N\OC(=O)c1ccccc1-c1ccccc1C(=O)O/N=C(\C)c1ccccc1)c1ccccc1	22016728	ZWVDICBPFQDNEP-RWRHWQIFSA-N	476.532	6.516	30	50	JKEA	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	25783891	IRKBOPBCDTWDDY-YQCHCMBFSA-N	467.616	8.066	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1	100552396	WREMQRJLUMVNCI-OKDKDVNESA-N	465.977	5.749	30	50	JKEA	
CCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	252461083	KIXWKGKZSPFKJN-QEPDICBOSA-N	467.718	5.210	30	50	JKEA	biogenic
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C	252679533	NTOCRBMSRJCASZ-BDPSOKNUSA-N	498.689	5.020	30	50	JKEA	biogenic
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	844195	VGAXDSXAFUCICB-OAQYLSRUSA-N	490.394	5.007	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(C)sc1SC	1142715	XRYKDIWCFLHMDO-VGOFRKELSA-N	453.629	5.703	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1cccs1	1429600	FFYVNNYUDYOMCO-QGZVFWFLSA-N	464.656	6.504	30	50	JKEA	
Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	2890316	OZYHMECNYOJGQC-CYBMUJFWSA-N	463.991	5.256	30	50	JKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	8432433	BRTVRXPAFKPDLP-NSYGIPOTSA-N	452.451	6.824	30	50	JKEA	
CC(C)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9266495	LFEKDBYQSHEXDW-LJAQVGFWSA-N	480.608	6.931	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	36008084	GDILGTLATOCCCK-GCOVDLRRSA-N	495.978	5.563	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1cccc(Br)c1	36046214	NVGFFPFVPLMHOL-UHFFFAOYSA-N	492.417	6.212	30	50	JKEA	
COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2cccc(C)c2)cc1	245253931	UAJHSNMNNVBGDC-UHFFFAOYSA-N	489.531	5.482	30	50	JKEA	
COc1cc(C=NN=Cc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	254730132	NIXVYGKEZUHDCD-UHFFFAOYSA-N	480.564	6.315	30	50	JKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@@H]3CC[C@@]12C	257347966	AAJXVQUPOZZQLH-BTVXRQQHSA-N	458.727	7.369	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C	257349784	RDNPJRPSJKHSGO-LGYVSKDISA-N	480.755	6.440	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(C)c1	633836	KNDAEELIJDYQOV-UHFFFAOYSA-N	479.350	5.211	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	6212214	VPOARTHDQRKUOB-HXUWFJFHSA-N	481.892	5.317	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	9013672	HTZHNPQQIUMXQJ-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1	9108960	XNDILDSXITXHRT-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013496	FLMOQEAUMQBNPS-XHCCPWGMSA-N	486.974	6.479	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760486	FLWOOBRCULHABD-ZBLYBZFDSA-N	457.570	5.630	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc(-c4ccccc4)cs3)nc21	2746254	GEJXITFHTGCGED-HXUWFJFHSA-N	486.626	5.798	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	2774578	GFERLEUKPIMZMB-AREMUKBSSA-N	475.585	5.059	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2sc(C)c(C)c2c1=O	2815178	LLMCIDOQLDQPPN-UHFFFAOYSA-N	467.616	5.295	30	50	JKEA	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	8426786	HOUSPCKRYABFGE-ZMRQUTOFSA-N	481.952	5.452	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013749	XPIKHHMHPRQIHK-NGOKVRLYSA-N	496.538	5.555	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013785	BBLKVUBWIIRLDM-FNZWTVRRSA-N	453.517	5.221	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	16729414	DWFJWITYNXJKEN-HSZRJFAPSA-N	491.613	5.932	30	50	JKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC	18323471	CWRHJPQXJULNQG-VWLOTQADSA-N	478.589	5.511	30	50	JKEA	biogenic
O=C1CCCC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)N(C(=O)c1ccccc1)c1ccccc1N2	22229448	NDNRUSSZBWMXHX-RUZDIDTESA-N	463.364	6.814	30	50	JKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21	245312504	VCZNNQKWGFMFQI-OWWCKCFISA-N	477.564	5.022	30	50	JKEA	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12	253610368	HFXIUQXSRMWQMD-ZROWTGGZSA-N	456.755	7.530	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1	263588622	WHHKDGJGKCUONP-MHZLTWQESA-N	498.642	8.042	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)c1ccccc1N2	718088	DAUXWKPLXFVIIO-PIIWDFAUSA-N	486.974	6.790	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(C)c2)cc1	2542611	VXFUQWPHDZUDDN-AFUMVMLFSA-N	498.402	5.306	30	50	JKEA	
CC(C)N(C(=O)CSc1nc2c(n1/N=C/c1ccc(F)cc1)CCCC2)c1ccccc1	2597822	UUGITNDAISXNHM-JVWAILMASA-N	450.583	5.317	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	10013512	RQUMQERHUUCZOY-PIIWDFAUSA-N	482.555	5.835	30	50	JKEA	
CCn1ncc(-c2ccnc3c(C(=O)Nc4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)cnn23)c1C	13644717	PHPFGAQHTKJYQE-INIZCTEOSA-N	487.633	5.258	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	18265648	QRFXZPVMQWAOJM-MHZLTWQESA-N	485.540	6.408	30	50	JKEA	
Cc1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc12	43191290	LVKYSUORJIOTLT-UHFFFAOYSA-O	464.467	5.981	30	50	JKEA	
CCCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	252463143	ZFDBVXHVLAYZFS-HCIKOXEBSA-N	481.745	5.600	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2sc3c(c2c1=O)CCC3	628239	YNBDWPHGKABVES-UHFFFAOYSA-N	479.627	5.167	30	50	JKEA	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	1131497	JCKOXBFQHSNNQP-WOJGMQOQSA-N	460.895	5.058	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1141033	NWWSKWRTDHVZIK-MHECFPHRSA-N	467.656	6.437	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	1201326	RNZHJYXIRTXJMA-FDDCHVKYSA-N	466.375	5.374	30	50	JKEA	
C=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Br)cc4)cn13)CCCC2	1833640	SSGDFJHLODOFJC-UHFFFAOYSA-N	490.470	6.625	30	50	JKEA	
COc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc(OC)c1OC	11027037	KJBZPPCYPBTKTG-FMIVXFBMSA-N	475.928	5.770	30	50	JKEA	biogenic
Fc1cccc(Cl)c1-c1nnc2ccc(N/N=C/c3cccc(OCc4ccccc4)c3)nn12	12376552	FNABTIKINMWFMG-RWPZCVJISA-N	472.911	5.609	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)c2C#N)C1	13641176	IIPXLUKWQQTBEF-OAHLLOKOSA-N	480.549	6.460	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCCCOc2ccccc2)SC1=S	13895984	CGDGIYBTFLYSJJ-CPNJWEJPSA-N	480.438	6.229	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(C)cc4)C3)[C@@H]2c2cccs2)cc1	16426330	HLLCHJSCALCDHH-PZGXJGMVSA-N	499.632	6.170	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OC)cc2)cc1	19770325	JDUFVDKZZUVZIG-VWLOTQADSA-N	461.558	5.051	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl	19770822	YRQUDJOZVPHPBP-HJPURHCSSA-N	456.369	5.918	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(C)c(C)c3)c(OCC)c2)SC1=S	22257363	XDGVUUGBQIUKRT-JJIBRWJFSA-N	483.655	5.937	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950802	JILVYCVLPAYCFZ-QFIPXVFZSA-N	479.920	7.621	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(F)ccc1F	101264435	YVWIAWIEIZTGMX-WNSKOXEYSA-N	457.904	5.543	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	853891	XDQBBUGOILMFQN-FUFSCUOVSA-N	479.576	5.800	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	1074478	LQVCBGAVRGZZBT-HOYKHHGWSA-N	484.518	5.306	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	1129771	AFUQXZGRBUYNCK-RBISFHTESA-N	483.564	5.783	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccc3ccccc3c12	3091038	UTGOUNIWICZNKQ-MUUNZHRXSA-N	464.521	7.318	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	8753340	MXDHTBCFGBWXEL-LGGPFLRQSA-N	452.554	6.006	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C	9041918	VGMCPNBTTLUGPI-GOSISDBHSA-N	482.945	5.065	30	50	JKEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Br)c2)no1	12468376	PWXGCSADNXIHHC-SFHVURJKSA-N	473.710	5.182	30	50	JKEA	
CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	16286233	HCILPYIMPFJEKG-BXKMTCNYSA-N	451.588	5.462	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	18143039	CQOZFFKFCBODKR-NDEPHWFRSA-N	482.580	6.157	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760496	BZCMGWNRCVFGIK-JIPXPUAJSA-N	457.570	5.630	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	20293463	FYBONLHPNXWSLB-OSWQYVSFSA-N	495.666	5.554	30	50	JKEA	
CCCOP(=O)(OCCC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl	25559917	TXTQFKPJCHCMOI-CYBMUJFWSA-N	453.708	5.135	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccco3)CC2=O)N1	100557213	LOVAATYBLGJDJA-IOKPGSKQSA-N	491.584	5.151	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	101793773	DDCFSFYOVZMRHL-UHFFFAOYSA-N	475.780	7.593	30	50	JKEA	in-vitro
C=C(C)COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC	263586299	SKIVAHYWMZJGSO-QFIPXVFZSA-N	452.554	6.127	30	50	JKEA	biogenic
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](C(C)C)[C@H](OC(C)=O)C[C@]3(C)[C@@H](OC(C)=O)C=C(C)CC[C@@H]12	2332924340	USRVVFMDKBJGRE-GKHOGUIYSA-N	456.667	6.807	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1	627509	HWWSRAACQZSGDW-RUZDIDTESA-N	461.558	5.051	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)c1C#N	1064310	TZQKIPROTRTNKI-UHFFFAOYSA-N	477.949	5.802	30	50	JKEA	
CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Br)ccc1O[C@@H]2c1ccccc1	2926474	GRHZKJFWKKKIPG-XMMPIXPASA-N	480.446	7.261	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2990552	KLKRTTAVWAPILA-NRFANRHFSA-N	450.406	6.331	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(Cl)cc1	2998078	QFLAYEZMPIXZKE-UHFFFAOYSA-N	499.390	6.709	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	9512463	COHAQLPGAMSTEU-DEOSSOPVSA-N	460.505	5.096	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccco2)cc1	9934358	FWYXVYKDNNKXDA-RCRUUEGKSA-N	490.559	6.503	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762310	DRTFDDDOEPZMBV-RBJSKKJNSA-N	464.565	5.229	30	50	JKEA	
O=C1[C@H]2[C@H]3C(=C(c4ccccc4)c4ccccc4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@]12O[C@]31[C@H]1CC[C@H]2C1	257355969	DYMAOHOFSOGZSB-WLTAUKHTSA-N	485.583	5.492	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1	952432	RFBBKVPQXZRWPI-XMMPIXPASA-N	451.950	5.450	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)c1	1430257	QGSXXIXQFAMRLJ-LJQANCHMSA-N	476.598	5.433	30	50	JKEA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1	4282780	UNCAEPCGERVZKW-OVVQPSECSA-N	461.635	5.459	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)c([N+](=O)[O-])c1	4552030	QFQDGYYMPCCKEZ-ZOODIOSSSA-N	492.491	6.537	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97950898	DQORMZLPJIQQCP-JOCHJYFZSA-N	498.366	8.656	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2c3ccccc3cc3ccccc23)C(=O)C1	100041486	QHIKOKYYVAXWME-LJAQVGFWSA-N	468.593	6.852	30	50	JKEA	
O=C1C[C@@H](S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1	100520789	UGXRQMSCKYPCPC-HXUWFJFHSA-N	470.381	6.158	30	50	JKEA	aggregator
C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257349174	MCXKVILHTHXERY-QCXFZKAVSA-N	460.614	6.110	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	626550	PVBQYJBLJMPSAY-QHCPKHFHSA-N	480.402	5.797	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	1066327	AQQXQNFREANEJJ-SBUREZEXSA-N	466.921	5.173	30	50	JKEA	
CCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12	2578181	ZGWMWQYEDLNKSW-UHFFFAOYSA-N	456.380	6.800	30	50	JKEA	
CO[C@@](F)(C(=O)Oc1cc(Oc2cc(C(F)(F)F)ccc2Cl)ccc1[N+](=O)[O-])C(F)(F)F	3616912	HILVYSGUJGTKOF-HNNXBMFYSA-N	491.699	5.839	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4067609	YHXXEMIEICJDJD-CLOONOSVSA-N	465.977	5.663	30	50	JKEA	
CCCSc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1	8892206	RNNKWORKZORXEZ-CQSZACIVSA-N	496.485	6.511	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C	9086141	KNLSSJZADRXNOR-MHZLTWQESA-N	498.623	6.253	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	19771413	FDNZINNCDRLBNI-HXUWFJFHSA-N	491.813	5.023	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	19855447	YUTOJLSLIOJTMJ-XFZFQEMNSA-N	489.612	5.797	30	50	JKEA	
O=C(O)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)Cl	105125579	YSPJDMQUTGFRFK-MROZADKFSA-N	479.884	5.522	30	50	JKEA	in-vitro
O=C(O)c1ccc(N=NC(=NNc2nc3ccccc3n2Cc2ccccc2)c2ccccc2)cc1	252680381	ZTUHDPVTXNHNFN-UHFFFAOYSA-N	474.524	6.340	30	50	JKEA	
COc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1OC	1857800579	GZQGLGUQEGSGRS-UHFFFAOYSA-N	455.514	6.252	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2	1173409	FNSSZBFYOWHYDB-XMMPIXPASA-N	463.375	6.315	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccccc1F	1430171	ZJLWQNAESVIFFD-SFHVURJKSA-N	462.590	6.191	30	50	JKEA	
CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1	8427009	SWZSNWHUIRTLDP-UHFFFAOYSA-N	499.449	7.109	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1	8441380	MDXPDPUNECYWGD-SANMLTNESA-N	475.585	5.360	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	9635739	MXFCIQHVFQSXQF-FQRUVTKNSA-N	461.558	5.104	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013601	FRZPQJFXFXVALN-DFHRPNOPSA-N	466.556	6.134	30	50	JKEA	
COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)ccc1OCc1ccccc1	19594640	AGUKFXNORFBVEF-NJZRLIGZSA-N	465.597	5.579	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	27547004	NPCIEHZMDIKUAQ-MMTVBGGISA-N	482.555	5.835	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC	85425520	GFFYHZLIDINABP-UHFFFAOYSA-N	480.862	11.492	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC	624442	HBJKJMJSTQURPS-VQTJNVASSA-N	489.399	5.519	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1OC	883162	IFNVUMYGUKTOPZ-MYUZEXMDSA-N	494.513	6.702	30	50	JKEA	
O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1/N=C/c1ccc(Br)cc1	2212566	GKKGFCWPVAMQPU-AFEQLLIESA-N	485.179	5.812	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O	2727221	YCIHPVQQFDYUGI-XRHLQHRESA-N	499.563	5.116	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067600	IKEDDKWGVRGGLI-AVRWGWEMSA-N	465.977	5.663	30	50	JKEA	
CC(C)(C)C1C/C(=C\C=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1	4547738	CPLUBBLPZZPOMW-ULUIPUHLSA-N	472.541	7.108	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	9331821	DFIWWTJUHYTFJB-RNWIMVQKSA-N	480.564	5.702	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013739	SLUYCPRINZRGES-MNNSJKJDSA-N	495.598	5.892	30	50	JKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12	14748075	PNIAROCJGLHKFQ-GOSISDBHSA-N	487.604	5.662	30	50	JKEA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(-c2ccccc2)cc1	15906825	UZGUXKMCBBPKDT-DIBXZPPDSA-N	457.537	5.937	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(F)cc1	18137189	FCZOFSDZBVAUFP-NDEPHWFRSA-N	454.545	6.211	30	50	JKEA	
Cc1cccc(Cn2cc(/C=N/c3sccc3C(=O)NCc3ccco3)c3ccccc32)c1	20408130	KMEVZCJXHYVMBH-WKULSOCRSA-N	453.567	6.333	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)N(c1ccccc1)C1CCCCC1	100971071	VBYZDQPBBQEEPK-UHFFFAOYSA-N	470.786	9.797	30	50	JKEA	
CCCCCCCCCCN(C)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)ccc1O	101357120	RRKIPALEUYNXOF-UHFFFAOYSA-N	470.057	7.148	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	169693501	FMJFAZQGUYXUIC-MZTCDHMNSA-N	487.596	5.308	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	848078	SEHBNGRBHKPVRX-AFMDSPMNSA-N	493.987	5.630	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	1074486	LQVCBGAVRGZZBT-MHECFPHRSA-N	484.518	5.306	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013493	FLMOQEAUMQBNPS-PPHZAIPVSA-N	486.974	6.479	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	15276854	KCYJTVJYLCGTLG-HXOBKFHXSA-N	466.559	5.278	30	50	JKEA	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	16346462	OMYDFQDOPUBXIK-MRXNPFEDSA-N	463.525	5.490	30	50	JKEA	
CC(C)COc1ccc(Br)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1	20468741	JZUGMZVSFKCCNL-BRJLIKDPSA-N	491.838	7.202	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1	27547549	FDHYUZQNPVQMSV-JOCHJYFZSA-N	455.480	5.343	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(F)c2)cc1OC	709748	BNVMNDMPSBCPFO-CBZJRKILSA-N	462.496	5.962	30	50	JKEA	
C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc1Cl	2819262	KKCBAAQIOTUFPC-WUXMJOGZSA-N	486.138	6.372	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	8934925	WQOGOCSPRKPQCH-BCHFMIIMSA-N	459.567	5.755	30	50	JKEA	
CC(C)Sc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)s1	12401666	NDUQRBZCBSXNNX-HNNXBMFYSA-N	472.592	5.111	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	13916069	HYQLMTKEQKTMDL-SANMLTNESA-N	480.004	5.985	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547565	PDQCYUBZVMOAAQ-XHCCPWGMSA-N	453.517	5.221	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)/C(=C\O)C[C@@]34C)[C@@H]12	257349260	MUUMNSLXXLKUGS-KSKBVIIVSA-N	454.739	8.365	30	50	JKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)CC[C@H]12	257356147	GGYOQFAMINOJBE-BITWGWLASA-N	452.620	5.194	30	50	JKEA	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OCc2ccccc2)cc1	1035433	HBEXCRWPVQUGMR-NRFANRHFSA-N	473.598	5.271	30	50	JKEA	
COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542449	XCGCSCZITOTPBP-DHRITJCHSA-N	480.417	5.352	30	50	JKEA	
CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444036	ZRDIVPJEBHQCGH-DFXYEROKSA-N	494.635	7.321	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccccc1C(F)(F)F	100856221	CAAGZYVSIDGOHA-UHFFFAOYSA-N	456.637	9.088	30	50	JKEA	
CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)c(CC)c4C#N)cc3n2)s1	654322	VCAGHTIGOOYDKN-UHFFFAOYSA-N	489.548	6.095	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccc(F)cc3)c(Br)c1)C1=C(CCCC1=O)O2	1158600	UNYHZYCSOZNPTD-UHFFFAOYSA-N	497.360	6.295	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	1211028	YWQBQXPRWPIWCT-PIIWDFAUSA-N	483.524	5.524	30	50	JKEA	
C[C@H](c1ccccc1)N1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2404338	PYBIVMQQUMNHIC-BZQUYTCOSA-N	488.481	5.103	30	50	JKEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cccc(Br)c1	2790972	NOBYDMGMUXGLFQ-AUEPDCJTSA-N	483.338	5.170	30	50	JKEA	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	8426787	HOUSPCKRYABFGE-LECRTAGSSA-N	481.952	5.452	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	9007784	NHPXMSLWGBZUOD-HXUWFJFHSA-N	468.387	5.397	30	50	JKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1N2	9041058	WEYSXVKKUBNLON-NPMXOYFQSA-N	497.429	5.651	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	15277509	AIMNKVMKKRXZCZ-ZLOXQWCVSA-N	463.515	5.350	30	50	JKEA	
COc1cc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)ccc1O	32496220	IZSVXGUFGSQFFO-YSMPRRRNSA-N	475.346	5.733	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1	781088	HVAVXJBBVSTSPM-OLILMLBXSA-N	454.570	6.462	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Br)c1	1132691	GWTZYHFSJUHYIZ-UUOWRZLLSA-N	496.401	5.382	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F	2863604	HCLYDNBSRDZPEK-QFIPXVFZSA-N	496.938	5.118	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2	2878460	NZJMGUKYLKOSGI-DEOSSOPVSA-N	454.555	5.899	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	4075194	UKERWPKXNIMVOM-JOCHJYFZSA-N	470.400	5.940	30	50	JKEA	
Cc1ccc(/C=N/N=C2/c3ccccc3C(=O)[C@@H]2C(=O)C(c2ccccc2)c2ccccc2)s1	100486812	IEUKCMIXCJWHJM-WHEGXDIJSA-N	462.574	6.093	30	50	JKEA	
C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC4(N=N4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257355250	ZJMZIZZWLLQHJO-KPAGKHGWSA-N	482.709	6.541	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC	4083650	HYNFUZRDUBKOIQ-CRYYWNKWSA-N	495.406	6.990	30	50	JKEA	
O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@@H](O)c3ccc(Cl)c(Cl)c3)c(O)nc2c1	5317200	LQEMIHDBXHYYJJ-UEKFQANFSA-N	484.299	5.100	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2Br)c1	8739627	BAWJFNWTVCOOTA-SDNWHVSQSA-N	467.315	5.582	30	50	JKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccccc4Br)n[nH]c3=S)ccc21	9016037	BMQVJNPGIDPFIR-AFUMVMLFSA-N	476.403	6.380	30	50	JKEA	
O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)CCC/C1=C\c1ccc(-c2ccccc2Cl)o1	9363693	VIHFKEGGVNPACV-YWNVXTCZSA-N	475.371	8.733	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1	19827822	NLURSVNUYPGBDT-MHECFPHRSA-N	451.950	5.273	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc(Br)cc([N+](=O)[O-])c1O	36024614	FMZMLWHVRKHFEL-QHCPKHFHSA-N	493.357	6.526	30	50	JKEA	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@@]12C	98052537	KQJSQWZMSAGSHN-MRHUJCAJSA-N	450.619	6.698	30	50	JKEA	in-vitro
CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191812	JRRNMRBHXMRSHI-WHEQGISXSA-N	497.539	5.027	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	2806030	IDGRTRSFAZCIQN-XDHUDOTRSA-N	499.654	5.120	30	50	JKEA	
CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	8444203	WOGSGMWFWCHKJH-GYCJOSAFSA-N	486.534	6.569	30	50	JKEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1	12125661	IHUYHQDKGHRTIX-DOBADDLBSA-N	474.670	5.855	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O	12411369	LMDSCQMKUQOMGG-CLYVBNDRSA-N	485.540	5.987	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1	16247217	VFCJQLGBMXXXKI-VPUSJEBWSA-N	499.563	5.032	30	50	JKEA	
CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](CC)C3)nnc1-c1csc(C)c1	20568487	FMMVOUZNDYPSSK-HNNXBMFYSA-N	485.704	5.904	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1	669566	FOYAGCWCFXBYNI-SANMLTNESA-N	471.513	6.018	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1	2844358	XUUHUZHEKIAJOS-HRFSGMKKSA-N	483.520	5.113	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4065532	BOLKPGNUAUBCNB-DFHRPNOPSA-N	471.597	5.933	30	50	JKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9984553	YAAQPGJICLSPND-NRFANRHFSA-N	467.660	5.725	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416384	QUZDJHDTKHYGFL-LMKMVOKYSA-N	459.546	5.283	30	50	JKEA	
Clc1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)[nH]c2-c2ccc(Cl)cc2)cc1	13284643	XHYFLJKXVXXKMT-UHFFFAOYSA-N	465.383	8.117	30	50	JKEA	
O=C1c2ccccc2/C(=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccccc1	16663422	JXSQNSMXUBYDSU-XIPYDIPCSA-N	459.552	5.045	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(F)c1	18285729	LENIVARWUAXXJP-NDEPHWFRSA-N	454.545	6.211	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547570	PDQCYUBZVMOAAQ-WINIVTDRSA-N	453.517	5.221	30	50	JKEA	
COc1ccc(Br)cc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2	1173410	FNSSZBFYOWHYDB-DEOSSOPVSA-N	463.375	6.315	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	1211022	YWQBQXPRWPIWCT-WTYVLRPYSA-N	483.524	5.524	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)cc1	2553452	DHLRABPLAVDHAD-OGLMXYFKSA-N	469.566	5.697	30	50	JKEA	
Fc1c(F)c(Oc2cccc(OC[C@H]3CO3)c2)c(F)c(F)c1Oc1cccc(OC[C@H]2CO2)c1	2923967	XXKNNDIRQMPHHC-ROUUACIJSA-N	478.394	5.383	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CCCC2=O)N1	13161566	TWJUDMXHUOZYNK-NDEPHWFRSA-N	476.580	5.642	30	50	JKEA	
Cc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(C)n1	15837102	OCZRFZYGMDWNMR-KTKRTIGZSA-N	477.373	5.010	30	50	JKEA	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1	16310167	YFEJPFZFMGAEIW-AFUMVMLFSA-N	490.317	5.633	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12	245253634	JTPAHDKUSTZCLP-HSNHCDHVSA-N	458.558	5.047	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1156066	HJJCPWIUDNTIGO-IQGLISFBSA-N	461.608	5.915	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	1178087	HTECPBDQVGDNCC-NRFANRHFSA-N	494.435	6.331	30	50	JKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	4086546	AYLWUJRGKZVCLK-PUAOIOHZSA-N	484.905	7.218	30	50	JKEA	
CCOc1ccc(C(=O)/C(=C/c2ccc(OCC)c(OC)c2)c2nc3ccccc3s2)cc1	8735670	STCXEJWWWFBRDK-PGMHBOJBSA-N	459.567	6.526	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1	8817231	XTMGZLIKCJYBJF-RUZDIDTESA-N	470.569	5.475	30	50	JKEA	
CC(C)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9266494	LFEKDBYQSHEXDW-GDLZYMKVSA-N	480.608	6.931	30	50	JKEA	
O=S(=O)(c1ccc(/N=C/c2ccccc2O)cc1)c1ccc(/N=C/c2ccccc2O)cc1	17148925	GDUFOHWZCAUCQK-XUIWWLCJSA-N	456.523	5.432	30	50	JKEA	
O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253399129	CPJDSMKANXTIIJ-ZJVWCJDDSA-N	465.461	5.311	30	50	JKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533660	PDMSRLCGHWRZSD-WHOALZMRSA-N	477.649	5.238	30	50	JKEA	biogenic
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](C(C)C)[C@H](OC(C)=O)C[C@]3(C)[C@H](OC(C)=O)C=C(C)CC[C@@H]12	2332924339	USRVVFMDKBJGRE-DHWIROBRSA-N	456.667	6.807	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC	872451	CQHHCJFZGWIXQF-RCRUUEGKSA-N	496.607	6.260	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)sc2c1CCCCC2	1430162	KQDMNXRBFHLMLU-QGZVFWFLSA-N	460.555	5.145	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccccc1Cl	2542676	NFUUARIOOPDGTH-DHRITJCHSA-N	474.369	5.542	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4044060	GMZNPKUHFWFKNY-QDPGVEIFSA-N	472.629	5.846	30	50	JKEA	
COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br	4083632	QDWGLKMMHDPQHN-DEOSSOPVSA-N	485.422	6.305	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	9008805	GTHPXAYFUJWDME-SANMLTNESA-N	482.580	5.722	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013542	CDDLSPCRYBWBGS-CCLHPLFOSA-N	486.974	6.479	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1	12343298	NNVZYHMPKMBDAU-LQKURTRISA-N	488.345	6.317	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1	16671315	RFPLZMZZYLAXNZ-VGYPXPETSA-N	458.561	6.947	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1Cl	19890683	MIZDDLFOFINVLP-UHFFFAOYSA-N	471.981	5.119	30	50	JKEA	
C=CCNc1nc(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C(=O)OCC)s1	20607363	RZFGJIANQPWKTI-UHFFFAOYSA-N	494.520	5.755	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)c2ccccc2)cc1N	101017622	YQXGLRUAYIOPLY-UHFFFAOYSA-N	473.723	7.962	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525123	PMYUHCNZFCGFFL-KASMCPJDSA-N	484.809	9.664	30	50	JKEA	
N#C[C@H](NC(=O)CCc1nc(-c2cccc(Br)c2)no1)c1ccc(Cl)c(Cl)c1	1875389382	MPNJMYMYPOLXGG-INIZCTEOSA-N	480.149	5.120	30	50	JKEA	
CCOC(=O)c1ccc(-c2coc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)c2)cc1	1128884	QQLNKNVVZOFORP-UHFFFAOYSA-N	487.596	6.097	30	50	JKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1	1221290	TTZUDXORABLPAE-NRFANRHFSA-N	473.598	5.684	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1	2370269	KAWBQGIAGLTNNJ-PAJXCOJRSA-N	475.639	6.104	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCCC2	2755749	VIJBQJPCSSTIMP-AZUAARDMSA-N	485.535	5.998	30	50	JKEA	
CCCc1cc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n2c(nc3ccccc32)c1C#N	20169547	JZQQLOOTWSULIA-UHFFFAOYSA-N	478.427	5.941	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	100870990	DEVQGNIHLZSYAN-QJOMJCCJSA-N	479.646	6.850	30	50	JKEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	253390220	KZFCFRZONSOCFZ-RZHYLOFDSA-N	490.390	5.383	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC	2301304	RAYKOEGANGQEAM-UHFFFAOYSA-N	488.609	5.725	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	18163773	LTMWYPMKKUKOSK-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Br)ccc1OC1CCCC1)C1=C(CCCC1=O)N2	20500829	ZZTNMKQQJCXWSG-UHFFFAOYSA-N	456.380	5.472	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1	71787270	OQIXNGMPGJYSDF-RBTNQOKQSA-N	466.585	5.267	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21	95670889	NROJSIUEJVGSRR-MRCUWXFGSA-N	471.047	6.433	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1OC	883331	WYNCTHVMQVRNRF-OLILMLBXSA-N	483.568	5.642	30	50	JKEA	
CCc1c(C)sc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1C#N	883866	YEBMZPNOJRGUTG-UHFFFAOYSA-N	462.522	5.697	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br	2758080	AVCPQZCMALYPMU-KOSHJBKYSA-N	480.402	5.764	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2925337	DBXTTYNSLREUHE-HOYKHHGWSA-N	486.395	5.545	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	9635642	UUWFDEVABYCSCA-KBMIEXCESA-N	497.682	5.805	30	50	JKEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20131523	SSRDSZWTHLTMQG-HHHXNRCGSA-N	484.596	5.022	30	50	JKEA	
CC1=CC[C@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2C[C@H]2CC=C(C)C2(C)C)C1(C)C	245235447	KPUWTCIJZQUNEE-IKQFWNMUSA-N	464.610	6.539	30	50	JKEA	
O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253414050	WICOVJYJTLNBNN-DEYGKZMTSA-N	478.456	5.702	30	50	JKEA	biogenic
O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1	1875305336	ABJLHIQAAUVUNG-QGZVFWFLSA-N	466.372	7.119	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1123854	SLQQTPUVLYJSQC-VKGTZQKMSA-N	485.540	5.982	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	1143563	MHERHELCSBWTSX-QHCPKHFHSA-N	497.378	5.874	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccco1	2263410	SPTRCPMPOJBJGM-UHFFFAOYSA-N	487.610	6.040	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc12	2757660	ALNREXGABLYHAY-BTYSJIOQSA-N	497.660	6.498	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	9271358	CRCLZOKFTVHFET-LJQANCHMSA-N	469.722	5.280	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1	19809001	WBORJUFEOBSVPB-QMHKHESXSA-N	473.685	5.776	30	50	JKEA	
CCOC(=O)c1sc(NC(C)C)nc1CSc1nc(C(F)(F)F)cc(-c2ccco2)c1C#N	20607453	SQGXXOBBOMXZBN-UHFFFAOYSA-N	496.536	5.978	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	97950954	XTGGHGYHVHJYEF-DEOSSOPVSA-N	491.975	8.619	30	50	JKEA	
CCCCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O	97976951	VWDJHTVBOXFJSJ-UHFFFAOYSA-N	465.642	5.359	30	50	JKEA	
CC(=O)c1ccc(NC(=O)CSc2nc(C)c(C(C)=O)c(/C=C/c3ccccc3)c2C#N)cc1	951723501	WTJZUNQUXKHTFX-NTEUORMPSA-N	469.566	5.568	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2cccs2)cc1	781682	BAVQILLWTOOIGC-DWXRJYCRSA-N	491.634	5.923	30	50	JKEA	
O=C(N[C@H](c1ccccc1F)[C@@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F	2172332	NGVGKVUGCWNYSO-VJLCQWMNSA-N	476.473	6.575	30	50	JKEA	
CCOc1ccc(CC(Nc2cccc(OC)c2)=C2C(=O)CC(C)(C)CC2=O)cc1OCC	5949393	KNMVBPSEADYYGM-UHFFFAOYSA-N	451.563	5.360	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C	8440822	HZXFNGIEHLHJOJ-VWLOTQADSA-N	465.977	5.677	30	50	JKEA	
C=CCc1ccc(OCCn2cc(/C=C3\SC(=S)N=C3O)c3ccccc32)c(OC)c1	15800505	PRZAJZPOHJVUOR-HMAPJEAMSA-N	450.585	5.787	30	50	JKEA	
C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1cc(C#N)ccc1NCC	32609486	OVAVDDKTDKZTPT-ILRPLKKTSA-N	491.642	5.549	30	50	JKEA	
COc1ccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc1[N+](=O)[O-]	1049176	CXNRLOXPMAUEJS-SFHVURJKSA-N	470.312	6.126	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC	1129899	IHFOVAJPOOAMHO-HFJWLAOPSA-N	477.557	5.144	30	50	JKEA	
Cn1ncc(/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)c1C(=O)NCc1ccco1	2797976	BWCXYYPCDPDUDG-OPEKNORGSA-N	473.316	5.173	30	50	JKEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1	2858214	CSKZAGBGVFEWIJ-UHFFFAOYSA-N	493.814	5.190	30	50	JKEA	
N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCC(=O)Nc1nc2ccccc2s1	8448600	FQLHKSDBAIXWFG-UHFFFAOYSA-N	460.628	5.762	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1	8753414	PHUWDPQDGBLXBV-DWXRJYCRSA-N	464.487	6.694	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	8974499	BQSXGDPSOUSNLX-JRPXNJEYSA-N	483.612	6.436	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2	9805239	ZAGAYCVLWVFETM-SXBQZSJRSA-N	474.969	6.487	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9861346	XRYRVXBUKOPLDD-LJAQVGFWSA-N	465.597	6.354	30	50	JKEA	
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(NC(=O)c2ccco2)cc1	16319987	ZZURVYXMQKDBBD-DHZHZOJOSA-N	462.845	6.250	30	50	JKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16731766	IZFODSODBMPIMJ-RUZDIDTESA-N	477.532	6.075	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1	17124384	DAZGISSTKRXSQZ-QLXKLKPCSA-N	457.486	5.498	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100519496	BZCMGWNRCVFGIK-KDYSTLNUSA-N	457.570	5.630	30	50	JKEA	
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccccc3)CC[C@H]1N2C(=O)c1ccccc1Cl	239377987	OIYSDAXUGPPGTE-WXIRGHQISA-N	459.997	5.494	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1	707915	JKGFWLWSFRXFOO-RXFWQSSRSA-N	463.549	5.395	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OC)cc1	808732	NSVKQKRQFRPDOW-NFQMXDRXSA-N	475.585	5.265	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)on3)n2)cc1	968949	RCJONSMHONPARS-UHFFFAOYSA-N	456.527	5.323	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)COc1ccc(Cl)cc1	1119585	PUZSKTMERQEPMZ-ZDUSSCGKSA-N	470.925	5.886	30	50	JKEA	
N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccs1)CCCC2	2952855	DAANJVFXWUBCFJ-UHFFFAOYSA-N	469.429	6.298	30	50	JKEA	
CC1=CC[C@@H](C[C@H]2Nc3cc([N+](=O)[O-])ccc3C(=O)N2/N=C/C[C@H]2CC=C(C)C2(C)C)C1(C)C	8444129	KPUWTCIJZQUNEE-DQPGZTETSA-N	464.610	6.539	30	50	JKEA	
CCOc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2c2ccc(OCC)cc2)cc1	8700768	BOIWRYIPLXMXLI-ORKIOABUSA-N	485.565	5.615	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(N(CC)CC)cc1	8974501	BQSXGDPSOUSNLX-URAOTHONSA-N	483.612	6.436	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(CC)sc1SCC	9982649	DTPOVUMPZQHSJW-MHECFPHRSA-N	481.683	6.347	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9984671	SDRWTFFWHKHAQM-HSZRJFAPSA-N	495.714	6.369	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(C)cc1/C=C1\SC(=S)N(CC=C)C1=O	16213056	GOLAIHSDIYPCIO-QJOMJCCJSA-N	451.613	5.569	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1	16247211	VFCJQLGBMXXXKI-AHKZPQOWSA-N	499.563	5.032	30	50	JKEA	
CCOc1ccc(/N=C(\NCCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1	100608327	NDNMBGHTWRBOEX-XMMPIXPASA-N	491.588	5.110	30	50	JKEA	
CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	200461032	MCRIVSVOAUJKRH-UHFFFAOYSA-N	497.872	5.956	30	50	JKEA	
COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)cc2)cc1	217640857	CNEGOSBTGYNBCM-HSZRJFAPSA-N	470.521	5.627	30	50	JKEA	biogenic
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21	248244001	KNMYEPDERWVHHX-OSSDZZHWSA-N	498.966	5.282	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253507446	XFJLKJQWWVLROM-POOFPORESA-N	488.625	5.329	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@](O)(C[C@@H]3O[C@@]34[C@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]342)C1	257349816	RNDSCFXAHGRQTL-TUGUDZNJSA-N	488.709	5.663	30	50	JKEA	
CC(C)(C)C1=CC(=CC=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C(C(C)(C)C)C1=O	685944515	TYHBKORBEXBABO-UHFFFAOYSA-N	478.701	9.196	30	50	JKEA	
N#C[C@H](c1ccccc1)c1ccc(NC(=O)/C=C/c2ccc(I)o2)cc1	915180616	QCYDPNWAFZRVDM-XSSIKURBSA-N	454.267	5.192	30	50	JKEA	
C[C@@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)Nc1ccc(C(F)(F)C(F)(F)F)cc1	1875305812	IYLPWOAGUFOTKO-IBGZPJMESA-N	498.389	7.128	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2)cc1	1201760	IBDCQPONYFIXBR-ZBLYBZFDSA-N	457.570	5.543	30	50	JKEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(Cl)cc1Cl	2748145	JDQZRMQKAYCYKO-UHFFFAOYSA-N	453.321	6.434	30	50	JKEA	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	8425967	HTYLLRXUMGOQFV-MMPDDOLJSA-N	480.822	8.369	30	50	JKEA	
COc1cc(Br)c(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1OC	16267453	QGDKBIKZPNJJEG-IUXPMGMMSA-N	467.772	5.320	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16731769	UCGOPQXJOQPUIT-DEOSSOPVSA-N	463.505	5.685	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CC(C)(C)CC2=O)N1	20601960	QKMAXOOJVWOPTL-MUUNZHRXSA-N	490.607	5.969	30	50	JKEA	
Cc1ccc2c(ccc[n+]2CC(=O)c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c1	43191294	YIVPTHIDBADNSO-UHFFFAOYSA-O	464.467	5.981	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	97950890	LNIGTYACXQWISY-OAQYLSRUSA-N	494.891	7.520	30	50	JKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1CC2(CCOCC2)C[C@@H]1CNC(=O)c1ccccc1CC=C	1875293932	IGCIDEWZXVFWKE-LOSJGSFVSA-N	466.666	5.171	30	50	JKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	672437	KBOQJEPTDFCZTR-IIMAJNMQSA-N	482.580	6.014	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781225	PTTMUMPIYPBVOZ-VOIUYBSRSA-N	451.563	5.735	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1C#N	997470	WDKALNLZANQEJL-UHFFFAOYSA-N	461.494	5.533	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1427726	IAYJJFAVIVXEEW-BVZFJXPGSA-N	458.558	5.888	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1456962	IHEAMWFNSHEPHK-HRFSGMKKSA-N	482.536	5.377	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccc(OC)c2)cc1	4653076	QFRKPZPSVYTXOR-LYZGTLIUSA-N	495.579	5.099	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013699	LGKVQCRWNYCUOJ-BTYSJIOQSA-N	480.583	6.388	30	50	JKEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1	12450512	JOTLPTSDXREQKQ-VMODYCNZSA-N	452.664	5.448	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	16392974	TZHVCRHBFMAKOI-YUDQIZAISA-N	496.607	5.759	30	50	JKEA	
Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)cc(Br)c1O	17016782	XOGDJTDVTSONOV-UFWORHAWSA-N	468.174	5.029	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760458	TYADCZUONSYQFA-IDISGSTGSA-N	486.568	5.832	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	19832197	IIKWPVBIIQPWRD-KBMIEXCESA-N	476.529	5.005	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)cc1OC	19892802	JXSDXOKGOJNLOE-XYOKQWHBSA-N	456.454	5.017	30	50	JKEA	
O=C(N[C@@H](c1ccccc1F)[C@@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F	25694365	NGVGKVUGCWNYSO-KWICDZTMSA-N	476.473	6.575	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97950800	KZAPDPKOZVSUQL-NRFANRHFSA-N	467.884	7.751	30	50	JKEA	
CC1=CC[C@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2C[C@H]2CC=C(C)C2(C)C)C1(C)C	245235448	KPUWTCIJZQUNEE-OYWBCCCYSA-N	464.610	6.539	30	50	JKEA	
C(=N/c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1)\c1c2ccccc2cc2ccccc12	2162255	VLJPZDWUDJACJV-DNJOOXRZSA-N	484.602	9.801	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3ncccc3c2)CC1	14885234	HJHMFFZXGIPBFR-UHFFFAOYSA-N	490.076	6.338	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19851361	PVVHMFHEXBJFAS-QFIPXVFZSA-N	488.937	6.602	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1	19880932	KMSGKIUUAHWHCS-DCFHFQCYSA-N	491.584	5.114	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1	20083408	ASNINTLPAVLFNJ-RUZDIDTESA-N	499.051	5.603	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	97950686	OSLVCRTWIGCRRM-KRWDZBQOSA-N	452.879	5.763	30	50	JKEA	
CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3	252694859	QXSNOJKVEVATLM-MURWLEHISA-N	455.727	7.707	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@]432)C1	257348225	CLDBIVHADHSZEF-DDLRHHGXSA-N	458.727	7.417	30	50	JKEA	
Brc1ccc(-c2cccc(CO/N=C/c3ccc(Oc4ncccn4)cc3)c2)cc1	2325878702	YXEDWVZIBWPKQE-LQKURTRISA-N	460.331	6.249	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(CC)cc2c1=O	641599	AFQKEZACJVFTKX-UHFFFAOYSA-N	454.404	5.244	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(F)cc2)cc1	801144	LQWQHTYRTRCYGG-RBTNQOKQSA-N	489.587	6.072	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	848042	WAEMYDGMLNXCGQ-IDISGSTGSA-N	474.601	5.076	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1	2082459	MNWBOCUASXAYNJ-QHCPKHFHSA-N	472.368	5.584	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1	2731726	PGEJBZKVJUYABY-WINIVTDRSA-N	491.584	5.027	30	50	JKEA	
COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Br)c1OC(C)=O	2834666	RJGOLHINCFONTO-SXGWCWSVSA-N	478.389	5.287	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8854965	IXKFSBNKDQVWAY-MHZLTWQESA-N	497.591	5.491	30	50	JKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	18107597	VHRDKJPTQVRUAT-MHZLTWQESA-N	452.554	6.152	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2ccc(C)o2)cc1	18143784	OLCKBVIUMJUNFE-UZTOHYMASA-N	489.593	5.763	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1cccc3ccccc13)C1=C(CCCC1=O)N2	20109820	HQSNCFKNMZDNKA-UHFFFAOYSA-N	483.995	6.773	30	50	JKEA	
O=C(Nc1cccc(C(F)(F)F)c1)c1c(/N=C/c2ccc(Cl)cc2)sc2c1CCCC2	20438208	YTLDYLCEUKGTBH-XODNFHPESA-N	462.924	7.302	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97950815	VMTSKDTYXAKTDY-HSZRJFAPSA-N	477.948	8.311	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1CCC(=O)O	101017274	KDXJPGSSLAZNSX-UHFFFAOYSA-N	470.672	6.811	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(Cl)cc2)cc1	861408	HPIDZCPPFIIHCL-NFQMXDRXSA-N	492.015	6.196	30	50	JKEA	
O=C1CCCC2=C1C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C1=C(CCCC1=O)O2	1156381	LJWWLKIGOOVSCC-UHFFFAOYSA-N	469.364	6.700	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2887200	LIJSPZDJZJQBCY-UHFFFAOYSA-N	474.542	5.388	30	50	JKEA	
CCCCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC)cc1	8444100	CPOREFAOAACNOT-BNHRFMORSA-N	494.635	7.176	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)c2C#N)C1	8590796	FCCXHPNFLCAIJK-CQSZACIVSA-N	488.539	5.082	30	50	JKEA	
COc1cc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3nc4ccccc4n32)cc(OC)c1OC	9546485	VINMXYYPNAXLHL-GDJIYFAZSA-N	495.579	5.786	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccc(Br)cc1-2	15016239	IWUIGZGZFVUSIQ-HXUWFJFHSA-N	493.390	5.472	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)Cc2ccccc2)c1	18166103	LKBAYSIMQXOSIN-HHHXNRCGSA-N	489.571	5.772	30	50	JKEA	
N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775977279	XOQWYHGBZCHBDL-CLJLJLNGSA-N	478.571	5.868	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718265	YWWPINNDSJTXMZ-IADCTJSHSA-N	492.575	5.784	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccsc2)cc1	1140775	LKZMVNCIUVMVMF-DFBJGRDBSA-N	491.634	5.923	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OCC)cc1	2542954	RRXLTJCMZZJCRQ-WPWMEQJKSA-N	477.586	5.332	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	2772097	JVDDQTQUUNKEPX-KSFYIVLOSA-N	491.531	5.318	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2775752	UDHZHXKJURZATN-CJFMBICVSA-N	492.597	5.253	30	50	JKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CSCc1ccccc1	2865497	TUDTZPJHQYLXFA-OAQYLSRUSA-N	455.410	6.829	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2	4065617	ZJXKQRGEILBXMA-LMKMVOKYSA-N	468.906	7.338	30	50	JKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	8415233	QLRMLMWSUMKFSK-MMTVBGGISA-N	498.554	5.540	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1	9934324	DIBOZPIMPHUNRQ-PBBNMVCDSA-N	454.570	6.761	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013545	TVCGPGHAQQTTIS-DCFHFQCYSA-N	486.974	6.479	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	12648794	UHSZUPHJTPXZPU-KCWXNJEJSA-N	481.552	6.214	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1	13569158	YHWMCVKQXDWTGG-AREMUKBSSA-N	496.588	5.809	30	50	JKEA	
FC(F)(F)c1ccc(Cl)c(/N=C/c2ccc(/C=N/c3cc(C(F)(F)F)ccc3Cl)cc2)c1	18008961	WCIFLJPWBUTRKD-PHBQLMGTSA-N	489.246	8.532	30	50	JKEA	
CCCCCCCCOCCN(CCOCCCCCCCC)CCOCCCCCCCC	59331143	KVGNNPMUUTYUPF-UHFFFAOYSA-N	485.838	8.420	30	50	JKEA	
O=C1C(Cl)=C(Cl)C(=C2C(Cl)=C(Cl)C(=O)C(Cl)=C2Cl)C(Cl)=C1Cl	100353195	WEKJYLVKHPNRIN-UHFFFAOYSA-N	459.754	6.205	30	50	JKEA	
CN(C)c1ccc(C=NN2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1	252680079	VLBYFCRUNOPIOJ-SFHVURJKSA-N	478.043	5.102	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(F)cc2)c1	1158041	GHVHQAAFOPKGLM-UHFFFAOYSA-N	474.572	6.805	30	50	JKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1	1178927	RUWOUDIQLMMZAB-YKGWIAGDSA-N	468.572	6.772	30	50	JKEA	
C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1	2094750	JDEKCFQNOWQEOD-VWLOTQADSA-N	468.582	6.207	30	50	JKEA	
Cc1c(Cc2ccccc2)c(Nc2cc(Cl)c(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N	5351315	GLDGTWOYWNDOKZ-UHFFFAOYSA-N	491.809	7.962	30	50	JKEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN2CC1	8590883	UFIWHHIYQMCRRV-UHFFFAOYSA-N	452.889	5.054	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(OC)c(OC)c2)cc1	9058960	CUIQSYULMXNJDN-URAOTHONSA-N	498.579	5.633	30	50	JKEA	
C=CCCC(=O)N1CCCC[C@H]1CCOc1cccc(CN(C)Cc2cccc3cccnc23)c1	11983252	TZCPNVRITXTUHU-MHZLTWQESA-N	471.645	5.983	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1c(-c2ccccc2Cl)c2cc(Br)ccc2[nH]c1=O	12600885	BNQWQKANKHJUKT-JLHYYAGUSA-N	494.772	6.516	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	15837678	XQJCMAVPDPDHLU-CCLHPLFOSA-N	470.519	5.965	30	50	JKEA	
CCCCCCCCCCCNc1c(CCCCCCCC)c(C)c(C#N)c2nc3ccccc3n12	96021449	DRYYNNMBCOECMH-UHFFFAOYSA-N	488.764	9.513	30	50	JKEA	
C=CCC(O)(CC=C)[C@@H](C)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1	299768074	FRHFWQMQASOZAQ-OAQYLSRUSA-N	482.068	5.351	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	688796	BONHSRWRNXSOJN-KBMIEXCESA-N	464.993	5.331	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	828726	IAGJIEMAHFCLSV-DEOSSOPVSA-N	478.386	6.626	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl	2531070	WCBYZHVJHXZTDY-JFLMPSFJSA-N	499.375	5.678	30	50	JKEA	
Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1	16730505	OIWOFGDXTBJYBG-UHFFFAOYSA-N	455.505	6.295	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97950939	OAHFYPMLCIRBKW-OAQYLSRUSA-N	484.339	8.266	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257348562	GZAQNXZLFPMULH-AYTCGVBPSA-N	482.771	6.567	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@]13[C@H]1CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@@H]1O[C@]123	257358084	RNDSCFXAHGRQTL-STZWZSPKSA-N	488.709	5.663	30	50	JKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	672269	JAIHIIJDCNIEES-ROTAYESASA-N	496.607	6.405	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	1426909	ACONRQISCWNJEC-QUGAMOGWSA-N	488.584	5.896	30	50	JKEA	
O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1	1800980	AVHFARHIJVXTTD-AWEZNQCLSA-N	498.445	6.011	30	50	JKEA	
CCOc1cc([C@H]2C3=C(Nc4ccc5ccccc5c42)c2ccccc2C3=O)cc(Br)c1O	2191614	HODUNBDUWGPGSR-HSZRJFAPSA-N	498.376	6.872	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCCC2	2755747	VIJBQJPCSSTIMP-ICSRJNTNSA-N	485.535	5.998	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2	2978106	PYVFQLZFEDMYKO-QFIPXVFZSA-N	462.962	6.542	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067601	IKEDDKWGVRGGLI-CJAUYULYSA-N	465.977	5.663	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4417620	XTMZXQQSYZEIJB-OUTSHDOLSA-N	469.625	6.487	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1C(c1ccccc1)c1ccccc1	8743455	QEXGOAJLZNFSSY-UHFFFAOYSA-N	454.599	5.684	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	10013526	XMXUFDXZBYSWQF-XMMPIXPASA-N	464.537	5.086	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O	13942253	PCYOLLJKSFURAD-UYRXBGFRSA-N	476.417	5.124	30	50	JKEA	
O=[N+]([O-])c1ccc2c(/C=N\Nc3nc(-c4ccccc4)cc(-c4ccccc4)n3)c(O)ccc2c1	16671059	BJTJGAONQQFEQS-QRQIAZFYSA-N	461.481	6.024	30	50	JKEA	
C=CCc1cc(-c2cc(CC=C)c(O)c(CN3CCCCCC3)c2)cc(CN2CCCCCC2)c1O	71766955	RFCNFCJLYXCRJZ-UHFFFAOYSA-N	488.716	6.974	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257198933	MHIYJJQLLXOWKA-PJXZZXLBSA-N	496.732	7.438	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1C(F)(F)F	1067166	RTJGRENTVWAYTB-QRQCRPRQSA-N	475.894	5.893	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1	2758259	KMSGKIUUAHWHCS-HRFSGMKKSA-N	491.584	5.114	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC	2925257	YOTDXZXFQJXATM-QYBDOPJKSA-N	496.003	5.672	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O	6378663	AEWKMFLDLQJNHI-JLPGSUDCSA-N	489.568	6.257	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	9086192	LYLMWCXHDIFVPV-SANMLTNESA-N	470.569	5.518	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9246905	GFZAFDXZORLWKJ-ZTOMLWHTSA-N	460.533	6.490	30	50	JKEA	
Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(C(=O)O)c4)NC3=O)o2)c([N+](=O)[O-])cc1C	13549354	RTHRCOIONCZINZ-JMIUGGIZSA-N	497.916	5.715	30	50	JKEA	in-vitro
CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	27547648	UWPOMKCAEHACPE-HSZRJFAPSA-N	450.579	5.790	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	100553243	VXNXWFKMZOXNPL-SIBVEZHUSA-N	496.003	5.758	30	50	JKEA	
FC(F)(F)[C@H]1C[C@@H](C(F)(F)F)CN(/C(=N/c2ccccc2Cl)SCc2ccccc2)C1	263640123	YJBXCHMFQGLDPF-KKHDQJLLSA-N	480.905	7.324	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	651675	OTPOSBILVPHWGM-RZFZLAGVSA-N	495.398	6.219	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	688618	ICIXDNZMXFFNDM-HHHXNRCGSA-N	465.553	5.789	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccsc1	781672	ZNCPFHINWXHHQM-AVRWGWEMSA-N	463.599	5.604	30	50	JKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	1077933	RIRMVDIRMSDVAC-SOKVYYICSA-N	454.482	5.124	30	50	JKEA	
Cc1ccc(C(=O)C2=C(N)N(c3cccnc3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2F)cc1	1131563	RIOAJRCSJBRHIG-XMMPIXPASA-N	453.517	5.193	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1	1445922	BFVDFZIKBBKTIB-PZGXJGMVSA-N	462.593	7.237	30	50	JKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC	2077319	XOTMTBSYSILANM-UHFFFAOYSA-N	465.634	6.190	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)sc2c1CCC2	2873250	UZCIDNATYKQSNZ-UHFFFAOYSA-N	475.933	5.420	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(OC(=O)c3ccccc3)cc1)c1c(nn(-c3ccccc3)c1O)N2	9846907	NKHMVZLNPQARLH-DEOSSOPVSA-N	477.520	5.362	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)cc(OC)c2)CC1	11882404	SFJHRVORTMVZHG-UHFFFAOYSA-N	499.080	5.807	30	50	JKEA	
COc1c(Cl)cc(Cl)cc1/C=N/c1ccc(/N=C2/c3ccccc3C(=O)[C@H]2c2ccccc2)cc1	105618103	IQKCFYPDLMJOLN-XVTXVEDBSA-N	499.397	7.854	30	50	JKEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3OC)C5=O)c(O)nc2c1	263586106	QFFSNUSFKYHSSS-HRGKPLJHSA-N	495.487	5.015	30	50	JKEA	biogenic
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2	1117654	OHNCWBDWIFNIIT-QGZVFWFLSA-N	463.525	5.491	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1	1213344	LJLRXKHWUPBPDS-HHHXNRCGSA-N	457.570	5.719	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1SCc1ccc(OC)c(Br)c1	2875279	CEQUJGXAVMBATC-UHFFFAOYSA-N	460.397	5.415	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@@H](C)C(=O)O	8854719	MVQJAKADNXIHCW-RKOGDMNLSA-N	471.553	6.010	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1	14744203	OTCFBDRMTGFIGQ-WMZHIEFXSA-N	490.604	5.145	30	50	JKEA	
O=S(=O)(/N=C(\N=C(Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1	16319444	TVSMTVWHBXAJMO-UHFFFAOYSA-N	454.555	5.402	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(OC)c(F)c2)CC1	19809108	RBJGPKZQNHKFJO-UHFFFAOYSA-N	485.607	5.480	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	98048403	DOGFDWQJKZYYTO-KRWDZBQOSA-N	481.877	5.104	30	50	JKEA	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@+]1(C)CCCC[C@H]1C	253389818	LSPUOZQEYNSVSJ-VKFYHCSFSA-N	456.691	6.683	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253598080	XNZIMRUZBOZIBC-WWQXULGISA-N	470.738	7.178	30	50	JKEA	
O=C1c2ccccc2N[C@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)N1O	653780	XAJXPQYRSNGXOX-QHCPKHFHSA-N	475.346	5.317	30	50	JKEA	
CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1	1125860	XBQZZUGXASVSRK-UHFFFAOYSA-N	464.494	5.225	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccccc1Br	2543743	DUPXDQVETPDAPV-ZMOGYAJESA-N	488.794	5.642	30	50	JKEA	
COc1ccc(-c2nc3cc(/N=C/C=C/c4cccc([N+](=O)[O-])c4)ccc3o2)cc1Br	2756761	MFGUQKYQCNBBIZ-PFITVWDTSA-N	478.302	6.590	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCC)c(OC)c1	2923412	SWJNYDHVUFEQOL-ZBLYBZFDSA-N	475.585	5.409	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(C)n(C3CCCCC3)c2C)C1=O	2971675	IXHHKPZGUDTKFF-ULJHMMPZSA-N	494.657	6.552	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	4065198	MSQSBWDAWPKGEI-NSYGIPOTSA-N	468.906	7.338	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	8444089	RICWMZPGFQLAOW-WKRVVKTRSA-N	496.607	6.405	30	50	JKEA	
COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1	11565464	SLGRZEHJZNGWNC-ZAHDWXQSSA-N	473.476	5.138	30	50	JKEA	
CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1	16730222	ZPWKKVQWLRATMP-UHFFFAOYSA-N	499.558	6.857	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	729577	TWQKDUQVTPTQCC-RKNYENMMSA-N	450.947	6.110	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	1123128	MVTSUPSOFALPJQ-XDBZFTIUSA-N	485.540	5.982	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(OCc2ccccc2F)cc1	2192169	ZDUBPVNPHSVQDJ-WJOKGBTCSA-N	477.579	7.867	30	50	JKEA	
O=S(=O)(/N=C(\Nc1ccc(OC(F)(F)F)cc1)c1ccccc1)c1ccc(Br)cc1	6457208	LWHFOKFVQWRNIF-UHFFFAOYSA-N	499.308	5.595	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C	9993913	DRWXWVVFHDDRFL-DEOSSOPVSA-N	460.505	5.096	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(OCc2cccc(Cl)c2)c1	13208553	YOALXGVNHZHHJB-VWLOTQADSA-N	461.989	6.256	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccncc2)cc1	19761003	ZNSRYKOOOBMWBH-KDYSTLNUSA-N	472.585	5.328	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	19890300	JPVWXBYZRAUTQP-NRFANRHFSA-N	455.327	5.195	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1csc(C)c1CC	20191705	PCWNRWWUCSNMEJ-UHFFFAOYSA-N	488.708	5.693	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Br)o2)cc1	22590917	QYSKFAPVGZIBRK-AUEPDCJTSA-N	454.202	6.082	30	50	JKEA	
c1ccc([C@H]2O[B-](c3ccccc3)(c3ccccc3)O[C@H](c3ccccc3)P2c2ccccc2)cc1	195778225	CMKMNOZPLVMHQE-ACHIHNKUSA-N	485.352	6.495	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1208715	MPDQERDRGWEJSP-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2	1220247	ZYRDETDOVXNWJI-JOCHJYFZSA-N	474.395	5.302	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccccc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	1429596	BNJWKQSFRNVKFI-GOSISDBHSA-N	465.018	6.460	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O	2810313	SCPAPOOOWOXFJZ-UHFFFAOYSA-N	499.651	6.677	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1c(OCCC)ccc3ccccc13)Nc1ccccc1-2	2977231	FAGFWNOUYWKVNO-XMMPIXPASA-N	456.571	6.262	30	50	JKEA	
CCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1OC	4046739	PIQDYRKQDKMLLY-UHFFFAOYSA-N	495.604	6.425	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2	16447439	MQRYESYIXKQEMU-SOKVYYICSA-N	468.940	6.426	30	50	JKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCC(=O)c1ccc(F)cc1)C2	20271600	ZNMZRIFANWIUGO-UHFFFAOYSA-N	491.584	5.649	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037466	GMVYUDPNCWMCIV-DQLDELGASA-N	499.654	5.304	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Br	726534	KZSCQMYUGNGALB-HSZRJFAPSA-N	482.374	5.169	30	50	JKEA	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc21	1063344	VDXSIVNYYDUWGN-VWLOTQADSA-N	462.343	5.109	30	50	JKEA	
C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	1128184	IKSBTFOZKODQES-WQRHYEAKSA-N	460.895	5.058	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	2770060	MWMLIXCWNYSLAG-DEOSSOPVSA-N	485.939	5.208	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1	4080662	DWLJVBSLOHQBOS-JYRCXFKTSA-N	498.966	6.435	30	50	JKEA	biogenic
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	9861073	UNABZKPGDYFGGD-LJQANCHMSA-N	469.722	5.280	30	50	JKEA	
COc1cc(SC)ccc1C(=O)Nc1cc(Cl)c([C@H](C#N)c2ccc(Cl)cc2)cc1C	9971414	SVWGEPHADFUPKR-HXUWFJFHSA-N	471.409	6.940	30	50	JKEA	
CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(Cl)c(Cl)c1	12410975	BZQRLSWREDFURB-KBKYJPHKSA-N	489.428	5.993	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1	20029348	AEEAMMQNSIVFTJ-RUZDIDTESA-N	464.606	5.011	30	50	JKEA	
CCOc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)cc1OCc1ccccc1	32465083	NHEAWNSJZAHQOK-QFEZKATASA-N	469.335	5.571	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S	100871531	ONJAWHYQBWGACA-ZCXUNETKSA-N	481.481	5.748	30	50	JKEA	
O=C(CSc1nc2ccc(/N=C\c3c(Cl)cccc3Cl)cc2s1)N1CCOCC1	102296292	AEOQEPGQPHPNIE-KSEXSDGBSA-N	466.415	5.305	30	50	JKEA	
O=C1/C(=N/Nc2cccc(C(F)(F)F)c2)C(CSc2ccc(Cl)cc2)=NN1c1ccccc1	102855751	UXQVSGOLQPZSCI-XHLNEMQHSA-N	488.922	6.322	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C#N	655415	UQVUEFLHIBWLTD-UHFFFAOYSA-N	495.939	6.186	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	1211025	YWQBQXPRWPIWCT-MMTVBGGISA-N	483.524	5.524	30	50	JKEA	
CC1=C(OS(=O)(=O)c2ccc(Cl)cc2)C(C)(C)[C@H](c2ccc(Br)cc2)OC1=O	1738675	GSQLQHWXHOVGFS-SFHVURJKSA-N	485.783	5.406	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1C(F)(F)F	2845192	UJLJISBNTYLFOK-MWTRTKDXSA-N	473.466	5.769	30	50	JKEA	
CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2	4082812	XBFJCGNIGDUVKW-ROTAYESASA-N	498.623	6.862	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@H]2c1ccccn1	9087749	MSGWPJBQODLERX-VWLOTQADSA-N	457.961	6.192	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	16294130	IJBSBXKZEAGQRL-QHCPKHFHSA-N	498.982	5.826	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc12	35973833	IJRRXWWZKHJGHW-BWGXUDETSA-N	465.593	6.543	30	50	JKEA	
C=CCCCCCCCCC[C@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@]1(O)CCCCCCCCC=C	257359336	ZRMQBHFMJMSPOA-LYBRAKKWSA-N	460.787	8.908	30	50	JKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	261490706	SWKQXKCKMLECFJ-DQDRJFMMSA-N	456.755	8.391	30	50	JKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N	727255	YYFLWMBFSNWJJO-RUZDIDTESA-N	451.551	5.615	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1OC	883157	IFNVUMYGUKTOPZ-XRHLQHRESA-N	494.513	6.702	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cccc(OC)c2o1	1105997	VDAIRFJXAZXUTI-UHFFFAOYSA-N	477.571	5.226	30	50	JKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2	1214411	RZHOZPSUSUTPRT-SONOPUAISA-N	470.569	6.082	30	50	JKEA	
O=C(Oc1cccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1)c1ccccc1F	1792695	HPESVKVASAEPEE-NDEPHWFRSA-N	479.532	6.911	30	50	JKEA	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	2573762	ZXALXMKIHDOGPR-HXUWFJFHSA-N	499.380	5.179	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	4067504	QYBGQORRBVUCPB-NIYFSFCBSA-N	496.003	5.672	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	19848464	ALVDXQKOAUSYES-SXBQZSJRSA-N	491.931	5.942	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(OCC)c2)SC1=S	22229154	AGBSUECKGIQXRX-KQWNVCNZSA-N	469.628	5.547	30	50	JKEA	
O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	217997450	NQYZOKBITFGBKT-VNEPXBKZSA-N	476.488	5.113	30	50	JKEA	biogenic
C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C#N)C1	227121358	UQWMDFLVVXNLSS-VZSAFFHGSA-N	475.496	5.447	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	257348564	GZAQNXZLFPMULH-NRYANEGPSA-N	482.771	6.567	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@]34O[C@@H]3C[C@@]3(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]3C4=CC[C@@]2(O)C1	257356525	ISNIOROLAGBPRX-GQRXKHAPSA-N	470.694	6.228	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3cccc4ccccc34)c(Cl)c1)C1=C(CCCC1=O)O2	1157526	KJTHIDCZBDVQLQ-UHFFFAOYSA-N	484.979	7.200	30	50	JKEA	
N#C[C@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1	2549045	WMXDSMZMGNUBCW-PKTZIBPZSA-N	478.806	8.464	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1	2771833	GIKVRMIDDRHKNB-WAIKUNEKSA-N	457.617	5.307	30	50	JKEA	
CCCCCCCC[C@H](CCCCCC)CS(=O)(=O)c1ccc(N2N=C(N)CC2=O)cc1	100815871	NJSJZJJISRNWGG-NRFANRHFSA-N	463.688	5.806	30	50	JKEA	
C[C@H]1[C@@H]2C[C@H](C(=C3\C[C@@H]4C[C@@H]3[C@H](C)C4(C)C)/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C	225300152	URLXFCSQYNJUIV-UZJHCLJNSA-N	466.582	6.582	30	50	JKEA	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1	245226045	GCGPCCBFTOUOSH-UOPKXQBNSA-N	468.770	7.802	30	50	JKEA	biogenic
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2190637	HRLONDVWAZLMIR-OAQYLSRUSA-N	466.405	5.567	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O	2399172	VZZHYDYSFZMBCL-UHFFFAOYSA-N	453.511	5.010	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccco1	9312850	HPSFUBQGMLWZIG-WTYVLRPYSA-N	454.570	6.498	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013681	RYJSPVRGJMJERI-QYBDOPJKSA-N	458.558	5.888	30	50	JKEA	
C=CCCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1	12219146	JPOIIJNEWXDUEO-UHFFFAOYSA-N	484.621	6.272	30	50	JKEA	
C[C@@H]1CCc2sc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c(C#N)c2C1	13382121	KASVCBMQFRDCIL-VUXKXNBOSA-N	450.563	5.141	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	15277507	AIMNKVMKKRXZCZ-ZAMGYDSWSA-N	463.515	5.350	30	50	JKEA	
CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@H](c3cccs3)C4)ccc21	16286213	RNACEWABAZNADP-WHLCRQNOSA-N	496.632	6.411	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	35973785	YUTOJLSLIOJTMJ-OSKSLMEKSA-N	489.612	5.797	30	50	JKEA	
CCCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1	100688178	XWMHUKZXBCFOFH-UHFFFAOYSA-N	473.727	6.587	30	50	JKEA	
C[C@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)Nc1cccc(SC(F)(F)F)c1	1875306175	WMNNIZCXOWBMHV-LJQANCHMSA-N	480.449	7.086	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	729575	TWQKDUQVTPTQCC-YEBMWUKDSA-N	450.947	6.110	30	50	JKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-]	861528	ZIPJUSUJBLFLKU-QYBDOPJKSA-N	459.933	6.536	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1	1429682	DYBWGHMGWISPAM-FQEVSTJZSA-N	460.599	5.815	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1430139	LRLBSRRUYYAHRX-FQEVSTJZSA-N	474.626	6.061	30	50	JKEA	
O=S(=O)(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc(Cl)cc1	2520112	WTNOOGWKLSLKTI-JFLMPSFJSA-N	468.937	5.524	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2784198	QKXASHWJTVUQQU-PIKZIKFNSA-N	486.011	6.806	30	50	JKEA	
C=CCOc1cccc(C(=O)NCc2nc(-c3ccccc3NC(=O)c3cc(C)oc3C)oc2C)c1	11815850	ZVUCNGBWHOMYGC-UHFFFAOYSA-N	485.540	5.607	30	50	JKEA	
O=C1C[C@@H](S/C(=N/c2ccccc2)NCc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1	95364956	ATRYLLAHELVEEC-OAQYLSRUSA-N	467.953	5.322	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@H]1[C@@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118922607	XFJLKJQWWVLROM-ZEYLFKHPSA-N	488.625	5.329	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@]13[C@H]1CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]1(C)C[C@@H]1O[C@]123	257358086	RNDSCFXAHGRQTL-ZTXSQHSNSA-N	488.709	5.663	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1	263586466	USXCCMLOFQSHNM-HHHXNRCGSA-N	480.652	7.903	30	50	JKEA	biogenic
C=C(C)COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1	888090014	WGMDAVGCNNUFSH-AREMUKBSSA-N	469.585	6.102	30	50	JKEA	
CCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CC)[C@@H]2c1ccc(OC)cc1	681808	ATPUWYIQMHFFMZ-JCOAXYOVSA-N	496.607	6.405	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1202145	BLTQWCYDKFPJBZ-VWLOTQADSA-N	473.370	6.266	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2cccc(Cl)c2Cl)o1	2067809	GXVKQCWMPXLBKJ-MUUNZHRXSA-N	488.414	8.716	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	4065196	MSQSBWDAWPKGEI-CRICUBBOSA-N	468.906	7.338	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1	4231432	RZFGREPNCPCYOK-VULFUBBASA-N	480.014	6.403	30	50	JKEA	
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccc3ccccc3c2)C1	12402105	HGRREQRUQCGQKP-UHFFFAOYSA-N	480.564	5.540	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1	14744202	OTCFBDRMTGFIGQ-CVDCTZTESA-N	490.604	5.145	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	19848601	SQYYFCSZHFAEKI-LJAQVGFWSA-N	479.576	6.233	30	50	JKEA	
Oc1ccccc1/C=N/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc(F)cc1	169620432	HLJPAHWUDPWHOE-JUHMXTFGSA-N	493.567	6.935	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718264	YWWPINNDSJTXMZ-RNWIMVQKSA-N	492.575	5.784	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	1123131	MVTSUPSOFALPJQ-KWMCUTETSA-N	485.540	5.982	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C2=C1CCCC2=O	1156953	VVPQPGOKTGNGKM-UHFFFAOYSA-N	482.407	6.616	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(C)cc2)cc1OC	1217774	AFPVZZSKVSWGFM-YKGWIAGDSA-N	482.580	5.933	30	50	JKEA	
O=C(Oc1cccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1)c1ccccc1F	1792692	HPESVKVASAEPEE-MUUNZHRXSA-N	479.532	6.911	30	50	JKEA	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2530362	NWVCXNDETIYCQL-AFUMVMLFSA-N	479.385	5.284	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(F)cc1	2771810	DBSAYPQIWNRFFO-MZNJEOGPSA-N	469.940	5.030	30	50	JKEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(Br)cc1	2790296	KATBGIYWXLKUAD-AUEPDCJTSA-N	483.338	5.170	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)C)cc2)nc1C	8903760	ZLRZKDZEJTWFPF-LJQANCHMSA-N	480.542	5.128	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	10013665	SNZTVWMNELWGQT-NRFANRHFSA-N	455.327	5.195	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2OC)cc1	808735	NSVKQKRQFRPDOW-DCFHFQCYSA-N	475.585	5.265	30	50	JKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	8837068	VIWXAMNZZKQEFL-SFHVURJKSA-N	496.610	5.380	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1	8914642	UWGDWUSPJZSZHY-QFIPXVFZSA-N	490.537	5.252	30	50	JKEA	
Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2cccc3ccccc23)c2ccccc2)cc1	15777279	BTTIHISEGGCGHJ-UHFFFAOYSA-N	459.596	5.270	30	50	JKEA	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1	16513056	WWYAWEUDLMIIOL-MFKUBSTISA-N	474.318	5.927	30	50	JKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1	16713706	TZEGZZIRECGMCZ-HSZRJFAPSA-N	462.571	5.265	30	50	JKEA	
Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1C	20608530	FRDUASZQZPSTLX-UHFFFAOYSA-N	486.475	5.895	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1848443568	CZWQTXLSOGRWOU-PQSZOGHNSA-N	470.650	5.464	30	50	JKEA	
COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC	718034	NSNQQXFSYVUFLB-HJWYETAXSA-N	490.987	6.345	30	50	JKEA	
COc1cc(OC)c(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br	2839550	ATATXIWEMWRCEO-DHRITJCHSA-N	458.739	6.101	30	50	JKEA	
N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1	2867165	TUAZFWZUARZJBU-UHFFFAOYSA-N	460.493	5.224	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCC2	2879436	BYBUNSYQUXCPRE-WMZOPIPTSA-N	457.481	5.218	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Br)c1)Nc1ccccc1N2	4047846	CEXCHUIKPRGQCX-GKVSMKOHSA-N	479.805	7.082	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	8780554	XEPNWFBYCUCXIV-DFHRPNOPSA-N	473.613	6.036	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	9042763	GDHNDNCDYUECQN-INIZCTEOSA-N	475.751	5.342	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12	245253636	JTPAHDKUSTZCLP-SAKZEMODSA-N	458.558	5.047	30	50	JKEA	
CC(=Nc1ccc(F)c(Cl)c1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	252460511	FZTMBKLMYLASBT-UHFFFAOYSA-N	454.836	5.727	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1N2	893626	JPHMYXDEOGYCSG-MWTRTKDXSA-N	468.500	6.211	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2757291	WFRKCJJZTFUDRP-BXKMTCNYSA-N	469.940	5.030	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1c(Cl)cccc1Cl	2792040	BRPOHDMDLYCNQE-LIMNOBDPSA-N	459.305	5.281	30	50	JKEA	
COc1cc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC	4110522	WNRPXUVZAKVTPL-CBZJRKILSA-N	488.540	5.226	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	8440128	RVSVIMCBUBREHN-ZBLYBZFDSA-N	465.553	5.091	30	50	JKEA	
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21	24760115	JOGKUKXHTYWRGZ-UHFFFAOYSA-N	469.548	5.894	30	50	JKEA	investigational
CC(=NNc1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccc(Br)cc1	252679349	LEKRYCNGOGOFAO-UHFFFAOYSA-N	486.200	7.202	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c2ccccc21	263586231	ROQQCFZQKZXXGH-KXQYWQJRSA-N	488.499	5.489	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1	666826	SJEVRCWITSAGFZ-RBTNQOKQSA-N	489.612	5.796	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1OC	1432041	HZOUCZJSZDSIKP-KRWDZBQOSA-N	492.597	5.052	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1	2788598	VQHRFYRDEJODMX-RXFWQSSRSA-N	495.616	5.492	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC)Nc1ccccc1-2	3003827	WATNPTYPZSWJGT-LJQANCHMSA-N	487.379	5.100	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1	8994282	PBCQHHVYHDIRHL-SANMLTNESA-N	461.561	6.203	30	50	JKEA	
O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1	11867669	WTMHFQIIPOSCBJ-UXBLZVDNSA-N	470.250	5.612	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc(F)c1	18285725	LENIVARWUAXXJP-MUUNZHRXSA-N	454.545	6.211	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccc(O)c2)cc1	100574576	AHOKIQATDMSUSH-HRFSGMKKSA-N	473.569	5.248	30	50	JKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1	997038	IWEGSGVMRJOZCR-MHZLTWQESA-N	470.544	6.291	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	1138185	ZNPIQIBQYPWMPW-UHFFFAOYSA-N	472.025	6.150	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	1161457	RXLZMHCAOPJTKU-NRFANRHFSA-N	469.324	5.176	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1426929	NLAHVCONVHWDLH-MYYSRTQBSA-N	464.587	5.949	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427266	CTEPMWVLOSITAI-CPJLOUKISA-N	459.546	5.283	30	50	JKEA	
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F	2191760	YJLLITBNUKTPLM-QKVFXAPYSA-N	499.942	5.062	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)Nc3ccccc3Cl)n2)cc1	6405916	DJPZOOFBNPBDFO-UHFFFAOYSA-N	491.922	6.422	30	50	JKEA	
O=C(O)c1ccccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1	16676121	BCLVEGYJPRNPAM-NKXCCORXSA-N	466.518	6.453	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19854125	WXBYEKIDGNAOMG-RXFWQSSRSA-N	453.517	5.221	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	25783393	RWTLMXNXZAZEBW-HSZRJFAPSA-N	487.581	5.268	30	50	JKEA	
C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2ccc(CCCC)cc2)cc1	44076047	YKWVMKBZDQOJNN-ULIFNZDWSA-N	492.704	9.454	30	50	JKEA	in-vitro
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@H]1C(=O)C(=O)Nc1cc(Cl)ccc1Cl	100721851	HWTOLSWCHKVEEN-KRWDZBQOSA-N	461.370	5.546	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S	100871335	MPZZUFNQTOZOGG-ULJHMMPZSA-N	493.673	7.158	30	50	JKEA	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCC[C@H](Cc3ccccc3)c3ccco3)C(=O)O[C@@H]1C2	252693874	GOLCHXGJBJEBAJ-SSVXTGLNSA-N	463.618	5.113	30	50	JKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	671440	YQLJEIWWIBVFLM-HHHXNRCGSA-N	485.540	6.326	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	808759	DNJSOFUUTTWBAD-RKOGDMNLSA-N	474.944	6.057	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	1088621	PUIMDPRSAKMXMT-SANMLTNESA-N	467.525	6.052	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl	1202627	BQZRTSMOCNOXGZ-OYHNWAKOSA-N	472.368	5.537	30	50	JKEA	
Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1	1205247	MVASXTMGMWKCKG-UHFFFAOYSA-N	455.598	6.591	30	50	JKEA	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccs1	2438567	XFNDDJAYLFPYBP-UHFFFAOYSA-N	458.918	5.596	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(F)cc1	2771813	DBSAYPQIWNRFFO-XDHUDOTRSA-N	469.940	5.030	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1F	2890578	GESODGGCBAWDDU-UHFFFAOYSA-N	470.879	5.673	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1	8432441	BLEIHOSZQDGZHM-PBBNMVCDSA-N	455.577	6.651	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(Cl)cc1	9008071	DAUPIKPDQLHIGW-SANMLTNESA-N	488.056	7.353	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416386	QUZDJHDTKHYGFL-CPJLOUKISA-N	459.546	5.283	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CC(C)(C)CC2=O)N1	13882172	QKMAXOOJVWOPTL-NDEPHWFRSA-N	490.607	5.969	30	50	JKEA	
C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1	26832356	FRARORPBMYOKKW-QQOIBKFYSA-N	456.711	6.869	30	50	JKEA	
N#Cc1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2	238900210	HZEMEAFFKBPSFH-DNVJHFABSA-N	489.984	5.203	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@]432)C1	257349203	MKVNYXUNIOWZTN-WUEITNCOSA-N	488.709	5.711	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1	674705	GRDZHISNMNBVID-FQEVSTJZSA-N	464.425	5.600	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2757289	WFRKCJJZTFUDRP-MZNJEOGPSA-N	469.940	5.030	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013689	YSGAPHGZNDVIDV-PPHZAIPVSA-N	453.517	5.221	30	50	JKEA	
Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	14186409	WPFMIYCDDSJTMZ-UHFFFAOYSA-N	455.008	5.648	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16247497	OAJOKWKJRMSCEZ-JOCHJYFZSA-N	451.906	5.500	30	50	JKEA	
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1	26577575	SNVFDPHQAOXWJZ-AREMUKBSSA-N	477.560	5.249	30	50	JKEA	endogenous,in-man
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915881	QCXNNNINRUAKEF-VIIMDDGLSA-N	470.657	6.375	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	651951	NYHUOVDGHFNILE-MUAVYFROSA-N	499.607	5.849	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1074848	USWAFKWLKRRFJP-IBVKSMDESA-N	490.024	6.507	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCCC3	1895052	RRSWJUNKGQCISX-UHFFFAOYSA-N	480.442	5.560	30	50	JKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(O)cc2)cc1	2030067	PHJKQEZQCJUGTP-RBBQXQBVSA-N	489.615	7.791	30	50	JKEA	
CN(C)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br	2067777	NVFRRJQWRZFDLM-SANMLTNESA-N	475.430	6.978	30	50	JKEA	in-vitro
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccc(Cl)c(Cl)c1	8406145	CCTRAWOJOCNNNV-UHFFFAOYSA-N	459.448	8.009	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	8439412	URPXWRXKIAHVLI-AREMUKBSSA-N	475.585	5.312	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1	8855020	CXSWLZDCNLFVNP-VOIUYBSRSA-N	455.645	5.933	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	8894591	QGTXBAGDCMOHLM-HXUWFJFHSA-N	491.550	5.611	30	50	JKEA	
COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)c1	9019496	OBECPXGKXPDFBK-JXMROGBWSA-N	452.890	5.481	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(CC)sc1SCC	9982643	DTPOVUMPZQHSJW-UUOWRZLLSA-N	481.683	6.347	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(O)cc2)CC1	12149600	LGVOIDLJJLJADX-UHFFFAOYSA-N	455.027	5.495	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1	13120308	CKSCQMZIXQMQRR-MHZLTWQESA-N	491.547	5.143	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1	18324923	DMWDXODJVBEXCB-UZTOHYMASA-N	457.599	5.735	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1	19804583	NZJAMLXPJBWZSO-DEOSSOPVSA-N	489.930	5.800	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19805197	OBOBVQFXDFJQQX-KMRXNPHXSA-N	485.580	5.653	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950882	LFKCXODKBWYXFS-QGZVFWFLSA-N	462.676	7.359	30	50	JKEA	
CCOC(=O)CC(/C=C(\O)OCC)=Nc1nc(C)n(-c2ccc(C)cc2)c1C(=O)c1ccccc1	245325294	FICHCFQWLSRXJP-HXHQNRBDSA-N	475.545	5.182	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253590235	SLJTWDNVZKIDAU-NKARPKPKSA-N	454.695	7.298	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	654610	HZFCNLBMSULBAM-HRFSGMKKSA-N	453.498	5.515	30	50	JKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc(OC)c1OC(C)=O	1113898	DLSANLRVIJLROI-VWLOTQADSA-N	471.553	5.983	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1132160	HEZBLDGUJYBPTL-BXKMTCNYSA-N	487.493	6.158	30	50	JKEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OCc3ccccc3)c2)cc1OC	2293473	SYIBPQAXISVJCS-CVKSISIWSA-N	476.558	5.095	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1	2349389	PHVOKBLYODPCRV-UHFFFAOYSA-N	476.583	5.831	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(Cl)cccc2Cl)cc1	4080508	XHVLEHMTUKFUMG-QMTYFTJSSA-N	465.380	6.982	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	97950709	LKQKBQRKPVCWEA-QGZVFWFLSA-N	452.879	5.763	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	98048402	DOGFDWQJKZYYTO-QGZVFWFLSA-N	481.877	5.104	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/CCCCCC/N=C/c1cc(Cl)cc(Cl)c1O	100461120	ZWHZEOCBJHTNNO-KOZSXFMUSA-N	462.204	6.810	30	50	JKEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)C=C[C@@]3(C)[C@@H]21	257348961	KJIRZJKRURWDIA-NGWBZQAZSA-N	456.711	7.240	30	50	JKEA	
C=C(C)COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1	888090015	WGMDAVGCNNUFSH-SANMLTNESA-N	469.585	6.102	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1	630742	JKVBIGNBJCPDMO-QYBDOPJKSA-N	475.386	6.437	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1	781629	GEZUYJWXMVRHHQ-WINIVTDRSA-N	475.560	5.682	30	50	JKEA	
Cc1ccc2oc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)cc(=O)c2c1	781695	XBKQPHPQYRZKGH-JWIGPWBQSA-N	454.551	6.142	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1Cl	970935	MVNKIAJLZUVJRU-ZUOKHONESA-N	458.341	5.241	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1	1202570	VDDCMQWGQJLOEJ-UQBPGWFLSA-N	465.977	5.662	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)nc2sc(C)c(C)c2c1=O	1895390	MHJZAOGCSGSSNV-UHFFFAOYSA-N	498.073	6.297	30	50	JKEA	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21	13775347	BLPMQWHTHDLDBR-DQRAZIAOSA-N	486.659	5.386	30	50	JKEA	
Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2sc3c(c2C#N)CCCC3)cc1	15931364	SIXPEVLBSIHLSS-GNVQSUKOSA-N	455.539	5.744	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1	19938816	IDJXYYLKIUHQSY-RUZDIDTESA-N	464.606	5.047	30	50	JKEA	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@H]1C(=O)C(=O)Nc1ccc(Cl)cc1Cl	100721863	FDKIIKCCWVVPBC-KRWDZBQOSA-N	461.370	5.546	30	50	JKEA	
C=CCC[C@H](CC(C)C)C(=O)N1CC2(CCOCC2)C[C@H]1CNC(=O)c1ccccc1CC=C	1875293933	IGCIDEWZXVFWKE-RPBOFIJWSA-N	466.666	5.171	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc3c(c2)OCO3)cc1	861018	JZTMANRDBQZJEA-ONOMSOESSA-N	475.544	6.535	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	1201232	MJOXXALMDIVQFV-PWUYWRBVSA-N	479.576	5.800	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1	2834463	SWYKVESLABFPSL-AREMUKBSSA-N	499.563	5.019	30	50	JKEA	biogenic
CCCSc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1	3629108	UIGGMZDNSGXFFA-HNNXBMFYSA-N	462.040	5.857	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C	9041921	VGMCPNBTTLUGPI-SFHVURJKSA-N	482.945	5.065	30	50	JKEA	
CCCCCCCCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	95698409	IVGHFZFNWWDVLX-HHHXNRCGSA-N	465.634	7.289	30	50	JKEA	
CCCCCCCN(C)C(=O)CCOCC(C)(C)COCCC(=O)N(C)CCCCCCC	100655591	UZKSGXIBTHOXEO-UHFFFAOYSA-N	470.739	5.684	30	50	JKEA	
CC(C)(C)[C@H]1C/C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1	1500944737	CPLUBBLPZZPOMW-XDORQMQYSA-N	472.541	7.108	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O	1129848	QBUBTGKATIXMIP-OYLFLEFRSA-N	493.918	5.120	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1	1129928	AUOOXSVONNLMAC-WXTAPIANSA-N	475.541	5.246	30	50	JKEA	
N#C[C@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	2549053	GULKNGBEYKDBBG-CLJLJLNGSA-N	488.812	7.920	30	50	JKEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1	2790006	NRIXZLUBIGVOPY-QPSGOUHRSA-N	477.718	5.408	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8424927	PJOGJEMEZVEDPT-QDPGVEIFSA-N	455.598	6.233	30	50	JKEA	
O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O	15686641	RQBKRRJBANJIAI-OUYRRDMPSA-N	477.523	5.328	30	50	JKEA	
O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1	19848255	KQQONTFXTYDIRI-UHFFFAOYSA-N	466.441	5.573	30	50	JKEA	
Sc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	20617907	IJLPIVKWFSKLEQ-GZIVZEMBSA-N	469.737	5.841	30	50	JKEA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	95681777	OUFXTVSYOAPUKM-UHFFFAOYSA-N	495.951	5.753	30	50	JKEA	
Cc1c(-c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)o2)ccc([N+](=O)[O-])c1C	713892	AGFCVYSFIICPOY-UHFFFAOYSA-N	489.568	6.872	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(F)cc2)cc1	801142	LQWQHTYRTRCYGG-LYZGTLIUSA-N	489.587	6.072	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	847651	UYIDVDGXEQRZAV-WXVAWEFUSA-N	458.602	5.313	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Cl)c2Cl)cc1	1453848	ZKNFGFJWVGSDDY-QFIPXVFZSA-N	472.368	5.713	30	50	JKEA	
O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2)cc1)c1ccc(/N=C/c2ccc(O)cc2)cc1	2171902	KUIJJGXVYHCVMQ-XUIWWLCJSA-N	456.523	5.432	30	50	JKEA	
CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191814	JRRNMRBHXMRSHI-MCMMXHMISA-N	497.539	5.027	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1cccc(Br)c1	8809602	PCICUCWRBLRERL-UHFFFAOYSA-N	457.396	7.342	30	50	JKEA	
CSc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1	12371898	NOBGYLJPYVYUEF-HXUWFJFHSA-N	476.667	6.528	30	50	JKEA	
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccccc2C(F)(F)F)n1C	14982510	OIVPSXMDSGWMBX-GOSISDBHSA-N	480.943	5.392	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	22023045	OOBCWYIOFJBKOD-QFIPXVFZSA-N	488.378	5.022	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	27547014	GNQQKCWKSDJMAS-QFIPXVFZSA-N	473.375	6.375	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)C1	100027503	KQIZLVBNCWMTJP-SFHVURJKSA-N	453.362	5.558	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(O)c2)cc1OC	1122902	PVMFXSODUXWBND-SLQAJWMNSA-N	486.568	5.788	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1168251	AANQTWKXJIIULJ-KPURRNSFSA-N	476.601	6.959	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2C)SC1=S	2376689	BWUGBXBCEMUWME-ULJHMMPZSA-N	489.666	6.414	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2775310	VPDZIEPLPHDLPN-FQRUVTKNSA-N	479.020	5.721	30	50	JKEA	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	8430969	IFRSWQKWIQZJHA-SSEXGKCCSA-N	480.608	6.471	30	50	JKEA	
C=CCc1ccc(OCCOc2ccccc2/C=C2\SC(=S)N(CC)C2=O)c(OC)c1	15800194	GKMPZLARZYEUHE-JWGURIENSA-N	455.601	5.103	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762307	DRTFDDDOEPZMBV-YWEHKCAJSA-N	464.565	5.229	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	19827819	MCQJRUBNZXIJBD-SANMLTNESA-N	475.585	5.094	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C(C)C)ccc2C)SC1=S	34106980	RUQYZUZTGIHPGM-HZHRSRAPSA-N	459.640	6.358	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	253499584	KESBUZBXJMXUNA-MBFFIHGLSA-N	495.704	5.785	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1848443567	CZWQTXLSOGRWOU-IWYKWRJRSA-N	470.650	5.464	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	681847	YSUWCPMPMHZNAB-AFJIDDCJSA-N	484.552	5.609	30	50	JKEA	
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	883154	DYVDWEJZXRTCHQ-KCWXNJEJSA-N	454.570	6.246	30	50	JKEA	
C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1	1777129	NMJURDTZYGVQFH-UHFFFAOYSA-N	450.365	5.197	30	50	JKEA	
C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)Nc1c(C)cccc1C	2544627	FBDREMHDIKQHDT-UHFFFAOYSA-N	456.015	5.386	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12	2757670	YWMRGRXXFRECTP-ZTOMLWHTSA-N	481.592	6.163	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccc(Cl)cc3)c(Cl)c2)SC1=S	2821922	VDUDGMVRAUQZER-ZHZULCJRSA-N	480.438	6.229	30	50	JKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3ccc(F)cc3)cc2)C2=C1CC(C)(C)CC2=O	2997718	LYSIYZYCLAJQBO-UHFFFAOYSA-N	487.615	6.720	30	50	JKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O	3925433	LVLLALCJVJNGQQ-SEODYNFXSA-N	454.695	6.427	30	50	JKEA	investigational
COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1	16034210	POZBOBRDTVYSRJ-GSDHBNRESA-N	465.940	5.633	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccccc2)cc1	18250696	YAYNSBQENZSMRD-BCHFMIIMSA-N	492.497	6.158	30	50	JKEA	
CCCCCCCCCCCC[N+](C)(C)C(C)(C)c1cc2c(cc1CC)C(C)(C)CCC2(C)C	101020232	HJWKGZOZSAEPEQ-UHFFFAOYSA-N	470.850	9.830	30	50	JKEA	
C=C[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	1857775415	IHTMWCSSFCOBDV-BOMLYLDVSA-N	485.651	7.186	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1	630745	JKVBIGNBJCPDMO-DWXRJYCRSA-N	475.386	6.437	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1140764	LZOWUIOBRYZYPC-OSPHWJPCSA-N	468.018	6.249	30	50	JKEA	
CCCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(C)cc12	2385085	MNFMSOLRQMYUPC-UHFFFAOYSA-N	454.408	7.490	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757910	REWDVTGENHXHJC-KDYSTLNUSA-N	476.016	6.578	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	8424344	FMNVWDZFCCXVLE-MRXNPFEDSA-N	483.849	5.444	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9012344	LSTOQMPKLCCTPQ-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Br)cc([N+](=O)[O-])c1O	36024616	FMZMLWHVRKHFEL-HSZRJFAPSA-N	493.357	6.526	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3cccs3)n2)cc1	1857798506	KOAKCWLQCNJFNG-UHFFFAOYSA-N	463.506	5.231	30	50	JKEA	
CCCCCCCCCCOC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O	2062889	LBCGNZAMLNZEKU-UHFFFAOYSA-N	483.219	6.580	30	50	JKEA	
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1	3830716	HYPPXZBJBPSRLK-UHFFFAOYSA-N	452.598	5.483	30	50	JKEA	biogenic,fda
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O	4067274	SGFNEAHMFXEBQJ-AREMUKBSSA-N	491.584	5.017	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1	8902138	ASSNALSYKYFARI-IBGZPJMESA-N	453.951	5.406	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C	9311915	YUTFNZGHPCRFMK-QFIPXVFZSA-N	491.415	5.229	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)SC1=S	22309872	FPFXZDOOLIMECE-UNOMPAQXSA-N	490.990	5.613	30	50	JKEA	
O=C1/C(=C/c2cccc3ccccc23)CN(Cc2ccccc2)C/C1=C\c1cccc2ccccc12	24203702	PWFFCYOZVZXQKT-OQIGUVFWSA-N	465.596	7.545	30	50	JKEA	
O=C1C2=CC=CC3=C(Sc4ccc5c6c(cccc46)C(=O)c4ccccc4-5)C=C[C@H](c4ccccc41)[C@H]23	25694564	WRCHMDSATPYOKY-UKPGIYTDSA-N	492.599	8.060	30	50	JKEA	
Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	95681808	OXJVZWUUXGCJLH-UHFFFAOYSA-N	486.274	5.142	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	97976983	WMWSEUCPMAKUJQ-LJQANCHMSA-N	450.838	6.010	30	50	JKEA	
C[C@@H]1CCC[C@@H](C)N1C(=O)CC(C#N)(CC(=O)N1[C@H](C)CCC[C@H]1C)c1nc2ccccc2s1	239415398	UJCLWBBFSZLZRJ-XRXFAXGQSA-N	480.678	5.417	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=N/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348577	HBQJTIRACWIIGL-LTCAXFKISA-N	455.727	7.753	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccc(OC)c2)cc1	623228	QFRKPZPSVYTXOR-KMRXNPHXSA-N	495.579	5.099	30	50	JKEA	
C[C@H](NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N)c1ccccc1	804078	VHHQYUDOUZMAPK-AWEZNQCLSA-N	485.487	5.337	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1132163	HEZBLDGUJYBPTL-XDHUDOTRSA-N	487.493	6.158	30	50	JKEA	
CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C#N)c1C	1200927	YSSBKXOTGJTQPO-UHFFFAOYSA-N	461.568	5.942	30	50	JKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4064384	VSNYRUACCDHCIS-ONOMSOESSA-N	454.570	6.464	30	50	JKEA	
COc1c(Br)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(C)c(Cl)c2)NC1=O	16267781	YCIAVIFYUJOLPL-UUASQNMZSA-N	472.191	5.965	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	19798998	DAHADZRPPHWWRU-HJPURHCSSA-N	472.368	5.537	30	50	JKEA	
C=CCC[C@H](CC(C)C)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1nn(-c2ccccc2)cc1OCC=C	1875294693	NDTOTIAFBXYKOY-PZUNEJSGSA-N	492.664	5.223	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3ccccc3c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1148890	GMDWCMAIYKZRIZ-HFZDXXHNSA-N	457.595	6.215	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C(F)(F)F)c1	2845173	KCMRFVOCQGRGHV-HXOBKFHXSA-N	473.466	5.769	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O	2969417	OOOZSHIUIVUHLU-ULJHMMPZSA-N	488.609	6.036	30	50	JKEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1	6282977	GKZMBERDROBEDI-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
CCCC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1OCC	12419243	MJMSWWMSKHLBBM-NDEPHWFRSA-N	483.608	7.145	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccc(C)o2)cc1	16293837	RHOBQGXVXBOWDX-XHCCPWGMSA-N	473.525	5.295	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O	257347800	VBDGTKHVZRWMGC-GNYFJJNGSA-N	462.674	7.204	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1	685663	SJZPTPZOLUIATD-QLXKLKPCSA-N	475.932	6.236	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccccc1F)C1=C(CCCC1=O)N2	1158213	JAIMWJUOSBOGQA-UHFFFAOYSA-N	496.376	5.868	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CCC3)cc1	1178731	JGTKAPMXXLRBKY-QFIPXVFZSA-N	472.532	6.034	30	50	JKEA	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1	1219483	FYBTVGHYPAZBBP-DSSBQZGFSA-N	485.536	5.285	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2	2878384	ZJSFGYUBNSSZCL-VWLOTQADSA-N	484.581	5.907	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2	2878541	VMYQTMONPPNVOO-SFHVURJKSA-N	457.353	5.091	30	50	JKEA	
CC(C)CCC[C@@H](C)CCOc1cc(CC#N)c(OCC[C@H](C)CCCC(C)C)cc1CC#N	25758596	KGJJVMVPAVTWCT-CLJLJLNGSA-N	468.726	8.281	30	50	JKEA	
C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1	26829940	GBJKHDVRXAVITG-XCCZAVEJSA-N	472.710	5.840	30	50	JKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	118918073	HJPRFXLYHWGFAI-BLGZZOIUSA-N	470.782	9.418	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C	253499885	QOSWRJIBJZXASV-ZXQHKERYSA-N	496.698	9.180	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253500841	PFCVZKFJHRCLCC-NMGOXZSOSA-N	472.710	6.060	30	50	JKEA	biogenic,in-vitro
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492077	PPCBNQNNGKVDBA-OLXJOBSVSA-N	477.649	5.238	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1	627535	FNEVPCXYUMNICR-AREMUKBSSA-N	475.585	5.441	30	50	JKEA	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccccc2)C2=C1CCCC2=O	1129897	WBJVCIQWBJALTP-UHFFFAOYSA-N	471.553	5.154	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12	2757671	YWMRGRXXFRECTP-PZGXJGMVSA-N	481.592	6.163	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	9113369	NHUCYTQLMRBXEA-RXFWQSSRSA-N	461.558	5.019	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	9601771	IHEAMWFNSHEPHK-DCFHFQCYSA-N	482.536	5.377	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)c1	16447524	FJLRUXSSTBNVPZ-YVORESIASA-N	462.496	5.962	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	18080858	WCCZDNFNGKQHDG-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(Cl)c(Cl)c1	20161249	LKAPRTGUDFYCSE-UHFFFAOYSA-N	450.376	5.102	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	104253494	MRFCKXIULHEEHU-UHFFFAOYSA-N	496.624	8.025	30	50	JKEA	
Clc1ccc(-c2nc(N/N=C/c3ccc4ncccc4c3)nc3ccc(Br)cc23)cc1	170612566	AHAUUIBAKYDMNW-CCVNUDIWSA-N	488.776	6.707	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O	1155587	IPSHTUJRJRRVPR-NPMABZOXSA-N	497.414	6.204	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1	2531536	GOUMAJFMANDBFI-AFUMVMLFSA-N	498.402	5.306	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067126	RAIKCPKTDDQLPO-SIBVEZHUSA-N	480.004	6.054	30	50	JKEA	
C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@H](C)Oc1cc(C)ccc1Cl	20357262	SWLSXIUJOFVNRH-INIZCTEOSA-N	491.444	5.628	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547746	NQLKSFUVZUKRMY-CCLHPLFOSA-N	497.526	5.734	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C\c2ccc3nc4c5ccccc5c5ccccc5c4nc3c2)c([N+](=O)[O-])c1	33609941	SXWRGFMBLPZOEF-MBTHVWNTSA-N	488.463	6.352	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C	100685153	ZHOSKUYHYDCFTR-UHFFFAOYSA-N	464.720	6.407	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	1082119	ZYOXTDINWKEANV-QYBDOPJKSA-N	496.003	5.670	30	50	JKEA	
Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)ccc1[N+](=O)[O-]	2181612	DFJWZGFVBVGXSZ-LJAQVGFWSA-N	478.548	7.626	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCCCC1)c1ccccc1Cl	2532082	SVKXHUDKBXTORO-JVWAILMASA-N	466.006	5.843	30	50	JKEA	
C=CCOc1c(OC)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)c1Br	8397986	XNEUFIBJEYHTIT-KEBDBYFISA-N	485.132	5.139	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	19770818	LIIWWSCGTQIXCM-SANMLTNESA-N	475.585	5.094	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl	20065655	IFEOADKUHATIHV-JOCHJYFZSA-N	491.415	5.231	30	50	JKEA	
CC[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C)cc4)cc3)c2C(=O)NC2CC2)C1	20562838	RRPSHIMJQTUKPO-SAOCZUBPSA-N	472.654	6.793	30	50	JKEA	
CC(=N/Nc1nc2ccccc2n1Cc1ccccc1)/N=N/c1nc2ccccc2n1Cc1ccccc1	22016761	QGXCWMLNPUEUKG-YHJOTJHVSA-N	498.594	7.012	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253500224	ZTCKLNAEULJWDY-IVOVYUGCSA-N	460.812	9.434	30	50	JKEA	biogenic
COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OC(=O)c1ccc(C)cc1	1080246	YZVQXXRXFSBJCD-MUUNZHRXSA-N	490.559	6.336	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@H](O)COc1ccc(Cl)cc1	1119581	PUZSKTMERQEPMZ-CYBMUJFWSA-N	470.925	5.886	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1	2925287	BKVNTSHZIQASQK-MHECFPHRSA-N	451.950	5.360	30	50	JKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2	4082284	XMTWKOCZPKKSJD-QNLPTKCRSA-N	486.571	7.062	30	50	JKEA	
C/C(=N\n1cc(-c2ccccc2)nc1/N=C/c1cc(Br)ccc1O)c1ccccc1	8934430	MWDFYIDUQAJDBM-UJXSPMJHSA-N	459.347	6.041	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Oc2ccccc2)c1	12320252	PITWDGFWPAQRPW-LAMXGVLKSA-N	489.568	5.044	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1	19800568	QXHHUHVAYBGUIH-MOHJPFBDSA-N	470.598	5.560	30	50	JKEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2	105207015	YOOAFJXUWGCWJM-HMGKMEJZSA-N	460.839	5.150	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC(C)C)CC(=O)O4)C2=O)c1OC	218092401	ZVFBHKAEICAISF-CFKHXJFWSA-N	486.520	5.548	30	50	JKEA	biogenic
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253499876	QLMCYKSYVNYOKN-IIIOQSEASA-N	484.677	5.854	30	50	JKEA	biogenic
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	709407	WKPWMNRDRWUPQB-QWXGXRTQSA-N	489.915	5.956	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	1132933	ZDLJXMDNWDSWCF-MNNSJKJDSA-N	497.566	5.939	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC	1214287	GNKDWJAHLZCIRU-MYUZEXMDSA-N	494.513	6.702	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2059181	IZIDYDIQSXVJIV-SBUREZEXSA-N	470.396	6.307	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2758283	KUDCXPBHLVJKME-AVRWGWEMSA-N	479.960	5.384	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccccc2)c1	2774579	GFERLEUKPIMZMB-SANMLTNESA-N	475.585	5.059	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)c2C#N)C1	2793701	FPUKGEMBUJCKSP-KRWDZBQOSA-N	497.462	6.030	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	4097723	JFACETXYABVHFD-WXPPGMDDSA-N	464.646	6.786	30	50	JKEA	biogenic,in-vitro
CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1Cc1ccccc1	13306195	STNXDBAJWLGYKM-SSEVLGFUSA-N	497.649	6.164	30	50	JKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccccc1	19708005	FSZUMCNOWQLKFJ-UHFFFAOYSA-N	495.579	5.233	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC	19771108	LURUBBCVGYXTGV-OSPHWJPCSA-N	481.976	5.282	30	50	JKEA	
C=CCCC(=O)N(CCC1=CCCCC1)Cc1cc2ccc(SC)cc2nc1N1CCC(O)CC1	20166076	RFGRWKJTFQUJRR-UHFFFAOYSA-N	493.717	6.103	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	100650287	ZDGHQYVUDHZLFU-VWLOTQADSA-N	458.606	5.171	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(Br)c1	100856205	CBBRQIUXWGEPLK-UHFFFAOYSA-N	467.536	8.832	30	50	JKEA	
O=C(Nc1ccc(F)cc1)[C@@H](OC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)c1ccccc1	328592446	LBBATMALCODSET-FTJBHMTQSA-N	482.511	5.795	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C(\N=Nc2ccc(I)cc2)c2ccccc2)cc1	1501048269	FVFWUNAWQMROIF-CDNKMLFNSA-N	471.258	5.757	30	50	JKEA	
N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775977287	XOQWYHGBZCHBDL-UIOOFZCWSA-N	478.571	5.868	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	710787	OBWWIRKFEJLXJK-HSZRJFAPSA-N	455.476	5.459	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	718268	VRJUSSBQRCHZMI-DWACAAAGSA-N	466.537	5.394	30	50	JKEA	
C=C(C)CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2	2139546	DSYGMULZJSSQTN-FQEVSTJZSA-N	450.648	6.077	30	50	JKEA	biogenic
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1	4004042	CWPDRQQHHPZCPX-OQRWROFFSA-N	485.496	5.312	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013579	NJDNLAXXQYLKLL-HRFSGMKKSA-N	486.974	6.479	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013700	LGKVQCRWNYCUOJ-RNWIMVQKSA-N	480.583	6.388	30	50	JKEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)cc2)c1	15772490	IXFWLFGPYOVAEA-LPHFKDDMSA-N	496.479	6.006	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	16731703	DVLNQJIVIWQDBN-OAQYLSRUSA-N	476.356	5.173	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	19855538	ZKWBSCFWIXQZRI-BYXUUWECSA-N	493.987	5.772	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	27532692	ICYTWMHFBGNEEM-JOCHJYFZSA-N	469.507	5.652	30	50	JKEA	
CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2n3-c2ccccc2)OC1(C)C	196301906	BMKVLWGCSCKZTD-UHFFFAOYSA-N	495.237	5.382	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5cc(OC)ccc5nc3O)CC(=O)O4)C2=O)cc1	263586331	SRGOAOFJPZUFAC-ULDGNCBVSA-N	495.487	5.015	30	50	JKEA	biogenic
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Br)cc1)c1ccccc1	856605	XGWZNXNOSBEPQS-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	883147	DYVDWEJZXRTCHQ-ONOMSOESSA-N	454.570	6.246	30	50	JKEA	
O[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cn1c2ccccc2c2ccccc21	2349427	FSEGUWHCTLRWKP-GFCCVEGCSA-N	473.335	5.640	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1	2758830	XMNDGVPJQGFNLI-NIYFSFCBSA-N	495.616	5.492	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2772079	COTGBPVIOYXQPR-CJAUYULYSA-N	483.967	5.420	30	50	JKEA	
C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2	2985014	LBTKMCUTOYFMNN-KRWDZBQOSA-N	471.066	6.619	30	50	JKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@H]3c2ccco2)cc1	9428458	RNTCDTVJDIWCCC-JRPXNJEYSA-N	494.616	6.793	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2	9983582	RAJZROLEHGOYQJ-NRFANRHFSA-N	453.633	5.424	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2	9983629	RAJZROLEHGOYQJ-OAQYLSRUSA-N	453.633	5.424	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(Oc2ccccc2)c1	19831402	DMLKDQFVGGTHFZ-BCHFMIIMSA-N	471.578	6.075	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccccc3F)c(Cl)c1)C1=C(CCCC1=O)N2	20149304	PDLDUYHWYAKWOR-UHFFFAOYSA-N	486.370	6.413	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547177	NWBJTZQCIDKQJU-CCLHPLFOSA-N	486.974	6.479	30	50	JKEA	
O=C1C[C@H](c2ccc(-c3ccccc3)o2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1	263585697	LMIKDUTVALJRPS-RWTUPJDWSA-N	492.483	5.775	30	50	JKEA	biogenic
CC(C)c1ccc(-c2cc(=O)c3cc(N/C=C4/C(=O)Oc5ccccc5C4=O)ccc3o2)cc1	822264528	SAXRPSVQEVIMRK-PXLXIMEGSA-N	451.478	5.681	30	50	JKEA	biogenic
CC/C(=N\c1sc(-c2ccccc2)nc1-c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1	1857799287	UZRZUXDYQUBUPU-GKPLWNPISA-N	484.644	7.187	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@H](c3cccs3)CC2=O)N1	8855001	BSWDXTJXDLVLPI-UAVUOLJFSA-N	469.628	5.202	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1	9334029	TXBYZDKLEHPSQV-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
FC(F)(F)c1cccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1	16398763	LPOIQWIJILEYRC-RHANQZHGSA-N	499.541	5.577	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc(C)c2)SC1=S	22242078	RESFAYUZTAUBBK-XDHOZWIPSA-N	460.418	5.724	30	50	JKEA	
Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1	23634203	WTVXIUKQVRHKID-KOEQRZSOSA-N	487.446	5.152	30	50	JKEA	
COc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccccc1	32465073	QQGVLZIMXPZCLU-WKIKZPBSSA-N	479.296	6.502	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100551974	BTOCGHPSDSNZPH-NIYFSFCBSA-N	477.988	5.893	30	50	JKEA	
COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1	252694894	RKBDOAXHCTZDTQ-PRXWHHCRSA-N	494.631	6.862	30	50	JKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)[C@]3(CC[C@]4(O3)[C@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)C[C@@H]3O[C@@]342)C1	257349159	MAEFYARHNICCEE-PJVSZXCESA-N	472.710	6.692	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857741708	XFJLKJQWWVLROM-QSMSURAZSA-N	488.625	5.329	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2C2CCC2)n(CCc2ccccc2)c2nc3ccccc3nc12	1875287443	KQNVLBVUUNUYHJ-UHFFFAOYSA-N	471.564	6.219	30	50	JKEA	
CC[C@@]1(C(=O)OC(C)(C)C)CCCN(C(=O)c2cccc(Oc3cccc(Cl)c3C#N)c2)C1	1875343476	KQRKJOXRJNYUKY-AREMUKBSSA-N	468.981	5.978	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	654593	NHGGMQREABJAAP-PIIWDFAUSA-N	467.525	5.905	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1	719827	OXIVWMAVUPUMCJ-JWIGPWBQSA-N	460.961	6.337	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC	720706	QBFAMPIUGRFWST-IZHWHUGBSA-N	462.571	5.753	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445796	MPDXYUFISITUQX-SFHVURJKSA-N	465.575	5.497	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	2881112	CHNGUGXUXZJFRW-GKVSMKOHSA-N	479.960	5.382	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccccc1F)C1=C(CCCC1=O)O2	2999055	GUWVUVPKFVJXPM-UHFFFAOYSA-N	452.909	6.186	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCCC(=O)c1ccc(F)cc1	8856959	XAUBHGUWORUOHF-UHFFFAOYSA-N	462.546	6.992	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCCC(=O)Nc1ccccc1Cl	16400215	ASVCHCJPAOFDCW-UHFFFAOYSA-N	479.886	6.552	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc(O)c1	17027905	QGZZKBUJOAYAGB-MUUNZHRXSA-N	452.554	5.778	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762637	JSWLGXVJSXIICK-NEKDWFFYSA-N	480.564	5.065	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	20135050	DWUCDGJTDREORI-FQEVSTJZSA-N	465.352	5.053	30	50	JKEA	
CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1	20617960	ADNQMSMOLCCYTA-FOKLQQMPSA-N	463.346	6.011	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	27547467	CVRJLMDQBYSJJB-QFIPXVFZSA-N	483.381	5.831	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118927402	QCXNNNINRUAKEF-QRLRWQARSA-N	470.657	6.375	30	50	JKEA	
CC(C)c1ccc(/C=N/N=C(\N)SCc2csc(N/N=C/c3ccc(C(C)C)cc3)n2)cc1	138582762	OSXRBZTVCKBEEG-OCHFTUDZSA-N	478.691	6.418	30	50	JKEA	
CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C1CC1	1481058	YZDRUFGBFNSKOU-HHHXNRCGSA-N	474.601	6.239	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	2771946	JYAOIVVCGRSAFZ-DWXRJYCRSA-N	479.548	5.158	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)SC1=S	2960521	PIFYNYSVDTXRQJ-WQRHYEAKSA-N	480.836	6.069	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(F)(F)F)cc2)cc1	4081913	KPACNFFWOQBDGQ-QYBDOPJKSA-N	480.486	6.573	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(F)c1	8846346	HJVDHUXLZCNWGS-QNLPTKCRSA-N	496.626	7.615	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl	20102778	RUFOKUHMUNEHHA-QFIPXVFZSA-N	491.415	5.231	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	35973808	PFBXIVZMFILUQU-OSKSLMEKSA-N	489.612	5.797	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@H]2C1	239338848	LHVOTBCQBLBMAB-CWVTYMNVSA-N	482.705	6.709	30	50	JKEA	biogenic,in-vitro
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1Br	719238	YMYQXAWEONPRSG-OAQYLSRUSA-N	466.306	5.680	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O	1168200	AVZRCILQGOVJDE-ADXZGYQBSA-N	498.535	5.329	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1	1422848	MICJUSALCZARAX-SFHVURJKSA-N	482.030	6.011	30	50	JKEA	
C=CCn1c(SC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1OC	1755821	GZSZLXXTLUDUGV-UHFFFAOYSA-N	472.595	6.655	30	50	JKEA	
Cc1c(Cc2ccccc2)c(Nc2ccc(Br)cc2)n2c(nc3ccccc32)c1C#N	5296048	BJNIRJJICNVXLE-UHFFFAOYSA-N	467.370	6.765	30	50	JKEA	
CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O	8448983	XCBOTIGPSBPYAW-UHFFFAOYSA-N	477.645	7.735	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccco1	9042255	QLULLKBXOCBXAT-JRPXNJEYSA-N	484.596	6.769	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3F)C2)[C@H]1c1ccc(C)cc1	18181510	KNNLTRRVPXSFCZ-AFJIDDCJSA-N	454.545	6.445	30	50	JKEA	
CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(C)c(C)cc3C)c2C#N)cc1	20386762	YUZZWGLOEDVWOW-UHFFFAOYSA-N	456.571	5.373	30	50	JKEA	
O=C(Nc1ccc(-c2ccc(NC(=O)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)F	68572428	ODBBUHNTDBVEHI-UHFFFAOYSA-N	476.270	5.626	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1	95681671	HMXSIEIEXLGIET-GSVOUGTGSA-N	476.126	5.785	30	50	JKEA	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@@H]1C(=O)C(=O)Nc1ccc(Cl)cc1Cl	100721865	FDKIIKCCWVVPBC-QGZVFWFLSA-N	461.370	5.546	30	50	JKEA	
Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H](C#N)c1ccc(C(F)(F)F)cc1	1875387223	UXJJQYVEYSAHQY-QGZVFWFLSA-N	465.884	5.697	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	1127657	UUSCNVCIQFSILI-IQGLISFBSA-N	479.667	6.317	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1	2055435	JFRZMYLSGWQQCQ-NRFANRHFSA-N	462.384	5.159	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	2849368	KLXDBTYZPUDLHB-JOCHJYFZSA-N	498.052	5.284	30	50	JKEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3)c(-c3ccc(Br)cc3)n2)cc1	4528459	ZOHKIWAGVDSETI-DHRITJCHSA-N	496.752	6.309	30	50	JKEA	
C(#Cc1ccc2c3ccc(C#Cc4ccccc4)cc3c3nc4ccccc4nc3c2c1)c1ccccc1	8767300	OFUXVNHMIAGLJP-UHFFFAOYSA-N	480.570	7.889	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1	9159870	JHZVPMIYTYYROO-DFXYEROKSA-N	482.580	6.014	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	9472421	COHAQLPGAMSTEU-XMMPIXPASA-N	460.505	5.096	30	50	JKEA	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	16346465	OMYDFQDOPUBXIK-INIZCTEOSA-N	463.525	5.490	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2ccc(Cl)c(C)c2)SC1=S	22257890	NZAUVPYKZLDQLH-RCCKNPSSSA-N	490.046	5.892	30	50	JKEA	
O=C(Nc1cccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c1)Nc1cccc(C(F)(F)F)c1	43191310	NJICTDWWJQZDAJ-UHFFFAOYSA-O	490.505	6.111	30	50	JKEA	
O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F	1776002931	NANUHUIDHGRKGD-UHFFFAOYSA-N	467.728	5.835	30	50	JKEA	
C=CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O	1135322	AFHVYSPWOWXPBQ-WQRHYEAKSA-N	475.320	5.159	30	50	JKEA	
C=CCc1cc(/C=C2/C(=O)N(CC=C)C(=S)N=C2O)cc(OCC)c1OCc1ccccc1	1155537	IFBFDGUAGAVGLC-RCCKNPSSSA-N	462.571	5.046	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	2771947	JYAOIVVCGRSAFZ-WXTAPIANSA-N	479.548	5.158	30	50	JKEA	
Clc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Br)cc4)ccc3o2)cc1Cl	2942400	RWIQLXNKWCBGNP-ZOMGDLOTSA-N	472.169	7.980	30	50	JKEA	
CCOC(=O)/C(=C\c1ccc(N(CC)CC)cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1	8435160	XVTQGISZYQTMRI-ULJHMMPZSA-N	490.625	6.370	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416338	UGQLTUPKDMUPQO-NSYGIPOTSA-N	476.548	6.027	30	50	JKEA	
CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(Cc1ccc(C#CC(C)(C)O)cc1)CCO2	14879595	GRDLZZJJJLWDBQ-LJAQVGFWSA-N	455.598	5.330	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc3cccnc23)CC1	15068582	XCVSEOPSRVAGLU-UHFFFAOYSA-N	490.076	6.338	30	50	JKEA	
C=CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2	22309298	SODAKBYDOXAJRA-UHFFFAOYSA-N	484.434	5.987	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cc(Br)ccc4O)c3c2C1	25580579	NDZUQLYIOYSSII-DFLSZHIOSA-N	473.440	6.147	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1	2844553	FELMNAXECXXPQZ-CLOONOSVSA-N	465.590	5.861	30	50	JKEA	
O=[N+]([O-])c1ccc(C#Cc2ccc(Oc3ccc(C#Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	2896170	AAJFHZGIALMCFL-UHFFFAOYSA-N	460.445	6.095	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	2994305	NXKUSPAWHAJQTR-GAJHUEQPSA-N	471.619	5.545	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2	20322832	FIRGYOSBDYNSBK-KPURRNSFSA-N	497.566	5.939	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@H]2c2ccncc2)cc1	20375254	MVDBHVWUORGHKF-DWACAAAGSA-N	498.554	5.334	30	50	JKEA	
CCc1cccc([C@H](C)CC)c1NC(=O)[C@H](C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O	100721907	NGYBPWUWCBBVPM-JLTOFOAXSA-N	451.950	5.478	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O	217985511	GAFPEUNPQRYZDG-BIFQTZPZSA-N	469.493	5.102	30	50	JKEA	biogenic
O=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)C1=C(CCCC1=O)N2	623344	XDMJBXLGPFGHDV-UHFFFAOYSA-N	478.386	5.729	30	50	JKEA	
CN(CCN(C)/N=C/c1c2ccccc2cc2ccccc12)/N=C/c1c2ccccc2cc2ccccc12	2897047	JEXKHLOELBKRIR-VJTPSNAYSA-N	494.642	7.531	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1C	9070358	NTTIICDBPLZABM-RUZDIDTESA-N	482.596	5.233	30	50	JKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9984494	YAAQPGJICLSPND-OAQYLSRUSA-N	467.660	5.725	30	50	JKEA	
COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2n1	16392159	AYNFFFDVZLLBJB-UHFFFAOYSA-N	453.567	6.365	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760489	FLWOOBRCULHABD-KDYSTLNUSA-N	457.570	5.630	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	97950809	CNSCTFBYEHMTBS-JOCHJYFZSA-N	493.903	7.310	30	50	JKEA	
CCOC(=O)/C(C1=C(Cl)C(=O)c2ccccc2C1=O)=C(\NCc1ccccc1)c1ccccc1	136980458	QCVONVGYGQRVPT-BZZOAKBMSA-N	471.940	5.323	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc12	2775370	DLIHXJVNVQFYOR-IADCTJSHSA-N	481.592	5.781	30	50	JKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	8415239	QLRMLMWSUMKFSK-NGOKVRLYSA-N	498.554	5.540	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415491	JFSMCVXNKWKQKR-IBVKSMDESA-N	453.517	5.221	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1	8424940	SBJGCKKTRLOVKU-AFMDSPMNSA-N	479.020	5.721	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CC)C1=O	8915860	QPIZUOKYQFVSBY-QNGOZBTKSA-N	460.020	5.747	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	12428491	XQPYNKWVTNMMDE-GOSISDBHSA-N	499.463	7.113	30	50	JKEA	
CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2OCc2ccccc2F)S1	16138766	ZYTKCHYKKMBTER-MSXFZWOLSA-N	494.519	5.229	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccs2)cc1	18084764	MYPHITKDWUVLHC-XHCCPWGMSA-N	485.609	5.460	30	50	JKEA	
CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC(C)(C)C)cc2)cc1	100694315	LBPDSBLSSKWEHI-UHFFFAOYSA-N	468.678	8.630	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)c2ccccc21	100723617	OHTFNOXMNQMYHU-FCQUAONHSA-N	480.655	6.178	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O	1168198	AVZRCILQGOVJDE-SONOPUAISA-N	498.535	5.329	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br	2757957	BQJATQCCSQGAMN-HXUWFJFHSA-N	478.452	5.349	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	4133466	YHBLRLYVPYMZKQ-JOCHJYFZSA-N	480.952	5.194	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	8413520	VTHOOWXBFJBHBV-OAQYLSRUSA-N	466.379	5.087	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(OCCCC)cc1	14087049	GUDZOZVOLRJNRY-UHFFFAOYSA-N	466.607	5.440	30	50	JKEA	
O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97953852	HOVFUPWXMYCONS-UHFFFAOYSA-N	496.248	5.974	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100699831	NHNWQZLGQSWIAP-LJQANCHMSA-N	480.933	6.543	30	50	JKEA	
CCCCCCCCCCC[N@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	1772493047	ZFDBVXHVLAYZFS-AJKWRDSFSA-N	481.745	5.600	30	50	JKEA	
CCN1C(=CC=Nc2ccccc2)N(CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21	1857666371	NOBVYUAFIVGCEC-UHFFFAOYSA-N	454.379	5.162	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	709549	HHNXCEHQFRCPMZ-CRYYWNKWSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2	856565	HIPSWMMSPZNITG-WZQKQDCOSA-N	479.363	6.702	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	861334	YUNSTKWZNRNSQG-NFQMXDRXSA-N	471.553	5.263	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	8926930	FRJNRLOEFYVGDY-HRFSGMKKSA-N	473.594	5.797	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	8984667	WUGHYKSKXYVKBY-PBBNMVCDSA-N	468.553	5.624	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)cc1	9089167	LGSPYSLIWCPQOR-RUZDIDTESA-N	451.522	5.397	30	50	JKEA	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O	14711635	KTAQQSUPNZAWEY-OSPHWJPCSA-N	452.547	5.913	30	50	JKEA	biogenic,in-vivo
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	18097256	YUKKGPMZXVCBGI-UZUQRXQVSA-N	461.612	5.513	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19762406	ZHHJIELRLNMQFU-IBVKSMDESA-N	477.004	5.973	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(F)cc2)c1	20058145	LMMVDMRBAQUWFT-UHFFFAOYSA-N	473.588	6.378	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(Cl)cc2)c1	25695024	POJGPPOJCUKZAI-UHFFFAOYSA-N	490.043	6.892	30	50	JKEA	
N#Cc1c2c(c(N3CCN(CCOc4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCCC2	25783589	KRFFEIOPCZHQEQ-UHFFFAOYSA-N	486.019	5.092	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97977042	KHQPZUWTICSQAK-QGZVFWFLSA-N	470.869	6.065	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCCC)c3ccccc32)SC1=S	100759414	MZYLQKNSIXBSCF-FCQUAONHSA-N	472.720	6.936	30	50	JKEA	
COc1ccc(/N=C2\S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1	225385546	KUWNUAJDOHBLPU-NSOYXMAOSA-N	462.531	5.245	30	50	JKEA	
CC(C)[C@@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](C)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253609815	ZFEOXZZUGSBRCR-JZAYJLIZSA-N	451.739	8.063	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@]4(C)CC[C@@H]32)C1	1857666630	QTCHKJHHOXJVTN-OAZXLIERSA-N	463.574	6.052	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	847994	DXFKKXSULLBBRN-UQBPGWFLSA-N	494.429	6.010	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	1075172	BLODEQYSEOQVGQ-NGOKVRLYSA-N	488.603	5.739	30	50	JKEA	
Cc1ccc(CSc2nc(O)c3c(n2)NC2=C(C(=O)CCC2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	1121440	BAADWWMAXGDSIK-FQEVSTJZSA-N	474.542	5.256	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(F)cc1	1459847	FQJRLAAISVFINN-URAOTHONSA-N	483.587	6.202	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2	2971719	OSNJJLAUHIOUSA-AREMUKBSSA-N	499.010	6.321	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccco1	9312851	HPSFUBQGMLWZIG-PIIWDFAUSA-N	454.570	6.498	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	9380578	VYWNUJKQKZJQJR-RUZDIDTESA-N	473.525	5.102	30	50	JKEA	
Oc1ccc(Cl)cc1/C(=N/N=C(\c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1	16450738	BPWMSYOEYZNJRJ-XDHTVYJESA-N	461.348	6.695	30	50	JKEA	
CC1(C)C=C(CN2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)C(C)(C)N1O	114897819	PWZQFTQMMAIRRM-JFMUQQRKSA-N	464.556	5.505	30	50	JKEA	in-vitro
Cc1cc(C)cc(OCc2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)c1	1775975713	FINRDYGGIORXMJ-UHFFFAOYSA-N	478.596	5.654	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc(C)c1	1109623	HDZKOQFJVMSCEW-UHFFFAOYSA-N	457.570	5.674	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccccc1	1250553	SVLJDVLFGSUWDI-ZTOMLWHTSA-N	451.570	5.673	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2061492	HGNLGRJOYUPNKW-ZBLYBZFDSA-N	459.561	6.063	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccccc2Br)c1	9012900	MHFCIXXZAFUGFA-MDWZMJQESA-N	455.279	5.712	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	20079532	MEBWCTJZLDGXAK-MHZLTWQESA-N	492.660	5.512	30	50	JKEA	
O=C1/C(=C\c2cc([N+](=O)[O-])ccc2OC(F)F)CCC/C1=C\c1cc([N+](=O)[O-])ccc1OC(F)F	25579002	FUPCWIYNZJUATA-QRBCZBMESA-N	496.369	5.926	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2ccccc2c1	1010041	KICDFUGBZAQYHG-UHFFFAOYSA-N	463.484	6.523	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	1127661	UUSCNVCIQFSILI-CJAUYULYSA-N	479.667	6.317	30	50	JKEA	
COc1ccc(OC)c([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	1130441	FTUNJPPECWDGPG-WWOZWPLTSA-N	462.549	6.319	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1147991	VWBWYTIBPZSSAF-HRFSGMKKSA-N	498.604	5.845	30	50	JKEA	
C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1	1454336	SFHGQXLMYQGYRD-UHFFFAOYSA-N	485.396	5.873	30	50	JKEA	
CN(C)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1458870	AJFOEJLJOMTKOJ-RCRUUEGKSA-N	495.598	6.202	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2543847	YEUJJAMKQVFGGC-CVKSISIWSA-N	483.977	5.287	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C/c2ccc(O)c(OCC)c2)C1=O	2917867	OLWDGMDBXFEBMF-PXLXIMEGSA-N	461.539	5.488	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1	3460405	ARHGIBUXOYDUDQ-JOCHJYFZSA-N	498.652	5.738	30	50	JKEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(Cl)cc2Cl)C1=O	6489656	XYQROGOQMSYTOH-PXNMLYILSA-N	454.762	6.190	30	50	JKEA	
CCOc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F	390834894	NNDOJWXGHLNWCJ-IKTHPKNISA-N	486.599	6.573	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Br)n(CCc2ccccc2)c2nc3ccccc3nc12	1875257495	LPXOXFBQBFRXPL-UHFFFAOYSA-N	496.368	5.714	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	781259	YNUDRUSAHYCTBC-AFMDSPMNSA-N	491.609	5.521	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(OCc2ccccc2)c1	1129766	AFUQXZGRBUYNCK-DWACAAAGSA-N	483.564	5.783	30	50	JKEA	
O=C1C(=Cc2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21	1167109	ARRJUVVDVLZCOP-UHFFFAOYSA-N	464.271	5.399	30	50	JKEA	
N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1cccs1)CCCC2	2031377	APAXMUQZKWVEEL-UHFFFAOYSA-N	458.564	5.642	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1	2772093	IJCIWXCNCLPGJW-CJFMBICVSA-N	465.590	5.484	30	50	JKEA	
CN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CCCC2=O	2829333	GWHOYCQNSQCCBQ-UHFFFAOYSA-N	498.000	5.151	30	50	JKEA	
COc1c(Br)cc(Cl)cc1/C=C1\N=C(SCc2ccccc2)SC1=O	2834868	QITGKZYJUHNDKC-NVNXTCNLSA-N	454.798	6.015	30	50	JKEA	
N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1	2836375	JFXDMOUBAWZBAV-UHFFFAOYSA-N	480.412	6.475	30	50	JKEA	
C=CCSc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1	3629115	JAFPOESWYOXARI-HNNXBMFYSA-N	460.024	5.633	30	50	JKEA	
CC(C)(C)C1C/C(=C\c2c(Cl)cccc2Cl)C(=O)/C(=C/c2c(Cl)cccc2Cl)C1	4547726	QGNFPSHZVDMGHV-QUMQEAAQSA-N	468.251	8.792	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	16294020	MJFMFBQRIZYTBA-NDEPHWFRSA-N	480.564	6.094	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc12	20169286	IJRRXWWZKHJGHW-IFCAXNDLSA-N	465.593	6.543	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl	100558808	OWXHAFTYVZGHGM-AVRWGWEMSA-N	465.977	5.663	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	1140967	WTCKMRGBIJJNQE-JIPXPUAJSA-N	485.605	5.862	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)sc2c1CCCC2	1430898	LEZCYOJXGZLADW-QGZVFWFLSA-N	470.516	6.045	30	50	JKEA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N	2115205	LSCLUNSTPBFHDF-UHFFFAOYSA-N	451.910	6.603	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2990553	KLKRTTAVWAPILA-OAQYLSRUSA-N	450.406	6.331	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)c(OC)c(OC)c1)Nc1ccccc1-2	3003843	ZVBBCWBUTVORDW-LJQANCHMSA-N	487.379	5.100	30	50	JKEA	
CN(C)c1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1	8974724	NQJHNUMHYFRSMZ-MUUNZHRXSA-N	465.597	6.206	30	50	JKEA	
CC(=O)O[C@]12C[C@@H]3CC[C@H]4[C@H](CC[C@]5(C)[C@H]4CC[C@@H]5[C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]1O2	257348484	FXSMCIIJTCSGGX-DNROIXLRSA-N	458.727	7.766	30	50	JKEA	
COc1cc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	628680	UQFVPSHNJUVAGL-AREMUKBSSA-N	491.584	5.060	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(Br)ccc1F	717504	AITRKWKKHANSIN-YEJXKQKISA-N	490.394	5.574	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1208720	MPDQERDRGWEJSP-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	1453839	UOYYLPOGQYNCST-ATIYNZHBSA-N	459.542	5.169	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCCCC2	2074540	BUTHQJNFEUDWNR-UHFFFAOYSA-N	488.560	6.095	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F	2776100	DYULDBTVRKHHRN-UQBPGWFLSA-N	465.590	5.484	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc2c(c1)OCO2	2863739	COPCYPGVTFLAIM-UHFFFAOYSA-N	487.571	6.445	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2	2882670	PHNUBRQUUDYBNH-OAQYLSRUSA-N	459.487	5.488	30	50	JKEA	
COc1cccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c1	9861369	UGSVTVNAWDDTTM-MHZLTWQESA-N	452.554	6.148	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	18164065	GVWXHEZLJCSHMU-MUUNZHRXSA-N	493.607	6.425	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	19855476	KXVVEVYGAVLCCG-ANZURSDLSA-N	475.585	5.494	30	50	JKEA	
Cc1c(C)c2c(C)c(C)c1C[S@+](C)Cc1ccc3ccc4ccc(cc4c3c1)C[S@@+](C)C2	25694417	SUXNWRVSKCHQDY-ACHIHNKUSA-N	458.736	7.437	30	50	JKEA	
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OC	253399655	DEFQABIKCAYLGG-QFIPXVFZSA-N	482.532	6.173	30	50	JKEA	biogenic
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525129	PZYWOHJGXDTOSP-IHKKVMTKSA-N	482.793	9.418	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	689616	LAMYZSAORATCEV-NRFANRHFSA-N	495.328	6.619	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc(=O)c3cc(Cl)ccc3o1)Nc1ccccc1N2	720715	YCHICRPJLQMNCN-RXBISOJRSA-N	474.969	6.487	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1	1155582	BISNXSWTUBMOGQ-UZTOHYMASA-N	492.015	6.196	30	50	JKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O	2055825	VDPMKBZVLIOEBZ-UHFFFAOYSA-N	476.400	7.092	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccccc2Cl)o1	2906614	SJQYXLKXOCIUFX-MUUNZHRXSA-N	453.969	8.063	30	50	JKEA	
C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N\N=C\c1ccc(-c2ccc(Br)cc2)o1	6142118	OMUMTLUSLRNCSH-FMSCZUEMSA-N	494.414	5.772	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1S[C@H](C(=O)O)c1ccccc1	8451085	WWMBEHFXPLFIKW-SFHVURJKSA-N	493.304	6.320	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)c(Cl)c3)C2)[C@H]1c1ccc(C)cc1	8846363	XQQZSPAWMPYSCO-PIIWDFAUSA-N	491.418	7.222	30	50	JKEA	
COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1	9428012	NKRUAXKJMWFMTE-DCBAJMHUSA-N	481.524	5.134	30	50	JKEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	12342925	MHZMNJZWAJXWCN-JSKUACRWSA-N	469.501	6.166	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1OC	16400707	KXKJNMVREHUWDC-UHFFFAOYSA-N	491.466	5.526	30	50	JKEA	
S=c1n(-c2ccccc2)s/c(=N\C(=N\c2ccccc2)c2ccccc2)n1Cc1ccccc1	17189697	UNZUAJSBRJQKLX-VIULMGQOSA-N	478.646	6.797	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cc(C)sc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	18080689	WFTFVNFDKOGMMQ-ZBLYBZFDSA-N	483.637	6.069	30	50	JKEA	
COc1ccc(/N=C(/NCCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	22109137	GBBZABMKMJLTAP-QHCPKHFHSA-N	494.016	5.234	30	50	JKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(-c4ccccc4)o2)CC(=O)O3)C1=O	263586881	ZFXGNDPDLAJJOY-FXONECCMSA-N	464.473	6.012	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]32C)[C@]1(C)CCC(=O)O	299817523	GXLUGCOZQDLXAJ-MPAIBAOESA-N	468.678	7.436	30	50	JKEA	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccc(F)c2)cc1	720399	MWGVHSOXKNUHFL-QFIPXVFZSA-N	496.332	5.688	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2061483	KJOYDTXFNBVFHD-FUFSCUOVSA-N	498.022	6.488	30	50	JKEA	
CC(C)(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1	2743842	TWKDKHSLAYVSMT-LQKURTRISA-N	451.035	7.581	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	2771858	UVKAKEHHGFTVQA-AVRWGWEMSA-N	496.003	5.759	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)cc2)cc1	8985434	MOZOXFHZHOTREU-RBISFHTESA-N	471.597	5.851	30	50	JKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1	16713708	TZEGZZIRECGMCZ-QHCPKHFHSA-N	462.571	5.265	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	20135355	IHVMWBDOLOOXTO-QFIPXVFZSA-N	489.399	5.088	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	71773525	CLOUCVRNYSHRCF-CHVGUTEKSA-N	456.711	7.090	30	50	JKEA	
CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CC(C)(C)CC2=O	1150930	BYTFUKADKORDKV-UHFFFAOYSA-N	457.998	5.760	30	50	JKEA	
Clc1ccc(/C=C/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c(Cl)c1	2756789	HHSCNNWYQFNFEK-ZOMGDLOTSA-N	472.169	7.980	30	50	JKEA	
O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21	2988289	JZDDIYWPKSDKAB-GMHKTJEESA-N	459.545	5.803	30	50	JKEA	
CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O	4556890	IRQJHUBPRAPSRP-AQTBWJFISA-N	459.281	5.048	30	50	JKEA	in-vitro
COc1cccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC	8415157	BVDDTIIQSRXRCD-JOCHJYFZSA-N	486.490	5.329	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O	9861366	JFGGVPUWRGWPKT-NDEPHWFRSA-N	482.580	6.244	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12447670	WXRKRMYGHYULHA-BCHFMIIMSA-N	472.585	6.196	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(OC)cc1	18172540	PKYQVIBVXARPFK-CHJDUVSTSA-N	466.581	6.314	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19761603	DYYZYOYJLJNELC-PWUYWRBVSA-N	479.576	5.540	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3	257348335	DMNDLQZFHWQVAZ-PWAMBYMMSA-N	454.695	7.305	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	861193	XAHLYGIIWVMYDA-YCRPNKLZSA-N	464.389	5.320	30	50	JKEA	biogenic
COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1	1429726	ONUDJIKSTWQXKF-FQEVSTJZSA-N	490.625	5.824	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1	2772090	IJCIWXCNCLPGJW-CPJSRVTESA-N	465.590	5.484	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)Nc1ccc(SC(F)F)cc1	6190389	SICARTDGCGBOPY-UHFFFAOYSA-N	467.566	6.543	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(-c3ccccc3)cc2)C1=O	6378666	WNGXSYUNZBGJPM-QJOMJCCJSA-N	457.551	5.906	30	50	JKEA	
O=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1	8398007	VKMVCXRQIKBCKZ-ZTKZIYFRSA-N	493.571	5.271	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(C)o2)cc1	8926924	OLCKBVIUMJUNFE-PPHZAIPVSA-N	489.593	5.763	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	12428398	XDDBXSDCSIZKEW-KRWDZBQOSA-N	499.463	7.113	30	50	JKEA	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1	16513047	LSWLWAOYRVDNNW-WPWMEQJKSA-N	472.390	6.085	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	19772366	YOIFMLFYOVWMCB-VFNWGFHPSA-N	463.496	5.032	30	50	JKEA	biogenic
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349261	MUUMNSLXXLKUGS-ORMDQFSVSA-N	454.739	8.365	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC	629318	WPTFVXPMUQKZKS-XDHUDOTRSA-N	451.950	5.273	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1	634252	VOUMWJZNPMKKEP-INIZCTEOSA-N	464.305	5.075	30	50	JKEA	
COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC	872447	QCHQCRPYXNBXAP-HHHXNRCGSA-N	484.552	5.529	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nnc1-c1cccc(OC)c1	1160098	KJCWYRXVAXHMKN-UHFFFAOYSA-N	456.571	5.122	30	50	JKEA	
CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCc1ccccc1Cl	2773806	DLDFSKHIKQKQHZ-AREMUKBSSA-N	476.960	5.672	30	50	JKEA	
COc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2)cc1	2793328	QCHNZYPDOZDFAI-HXUWFJFHSA-N	474.626	6.611	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(C(F)(F)F)c3)cc2)SC1=S	3462789	URWFICQVZSDOFZ-UYRXBGFRSA-N	465.518	5.550	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	9088919	OPTMZWRRLORTGN-LJQANCHMSA-N	469.722	5.280	30	50	JKEA	
CN(C)c1ccc(/C=N/c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	15356999	NOFXJEYLZAMQRF-QXUDOOCXSA-N	482.631	7.840	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	16293769	OEHXTJOFLMLLCM-QHCPKHFHSA-N	479.418	6.000	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2)cc1	18123331	DIUKLAVPJZFJAJ-GDJIYFAZSA-N	456.542	5.692	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100497846	NIWXEXYCKIWEJV-IBGZPJMESA-N	474.885	6.299	30	50	JKEA	
O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)O1	253623882	RVKCVKXMLIDQLB-MFLNWZAWSA-N	487.870	5.790	30	50	JKEA	
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(C(=O)OC)cc1)C3=O	263585781	MINZMELQWXOSHR-VNEPXBKZSA-N	496.515	5.485	30	50	JKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccnc1	1250952	UPQBSBFYOVKHQX-MNNSJKJDSA-N	465.597	6.300	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2059180	IZIDYDIQSXVJIV-GAJHUEQPSA-N	470.396	6.307	30	50	JKEA	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8431037	QHCIPKLQKHCWLT-NDEPHWFRSA-N	466.581	6.542	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O	12342653	JSQKWCXUGOVHCB-WOJGMQOQSA-N	462.752	5.351	30	50	JKEA	
Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)c1	16805393	FPFBWKVRGYZIGL-UHFFFAOYSA-N	475.923	6.640	30	50	JKEA	
CCCNc1nc(CSc2nc(C(F)F)cc(C3CC3)c2C#N)c(C(=O)OCC)s1	20607459	KDZJQLOEEYJINA-UHFFFAOYSA-N	452.552	5.516	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(OC)c2)SC1=S	22228896	KGLVEAMUGNASKM-JCMHNJIXSA-N	455.601	5.157	30	50	JKEA	
CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)(O)OCCN	102190979	KACDZDULGKPXHT-HIVNOOBXSA-N	465.612	5.841	30	50	JKEA	in-vitro
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC(F)F)c3)CC(=O)O4)C2=O)c1OC	218046960	XGMQDGFSZWNWIT-UZQMFHLOSA-N	494.446	5.362	30	50	JKEA	biogenic
Clc1ccc2c(-c3ccccc3)cc(-c3ccc(/N=C/c4ccccc4Cl)cc3)nc2c1	225780566	NERQCQOZMQWJMM-FDAWAROLSA-N	453.372	8.626	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	848151	ONKGDFWLPVMZAQ-QDPGVEIFSA-N	467.540	5.931	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1	909273	ALRWVJBHLDSTHQ-ZBLYBZFDSA-N	474.601	5.074	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	1426910	ACONRQISCWNJEC-MRDQGFSESA-N	488.584	5.896	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccccc1	2542595	VYWVPJMOAVVPCH-MFKUBSTISA-N	453.951	5.278	30	50	JKEA	
CCOC(=O)SC1=N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)S1	6491986	BEVFNBSBFIDZCU-WJDWOHSUSA-N	478.389	5.888	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1F	16731094	VYQYCNPLKPWOGL-NRFANRHFSA-N	481.321	5.070	30	50	JKEA	
O=C1C[C@H](S/C(=N/c2cccc(Cl)c2)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1	18156066	XITIBDZYLSWZEI-QFIPXVFZSA-N	481.980	5.364	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccccc1Cl	18286274	GUNMMQMLQKUBAC-MUUNZHRXSA-N	471.000	6.726	30	50	JKEA	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1	18286655	KSDJXFDPWRHOGJ-NDEPHWFRSA-N	483.587	6.349	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2	20322820	FIRGYOSBDYNSBK-PZGXJGMVSA-N	497.566	5.939	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C[C@H]12	253508444	KRKZQUNPYMHJMV-UYAHAVRASA-N	463.061	8.595	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@]34O[C@@H]3C[C@]3(C)[C@H](CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1	257356526	ISNIOROLAGBPRX-OFTKBTJOSA-N	470.694	6.228	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	1201792	CSHZULPLQVAHQC-CUNXSJBXSA-N	473.569	5.173	30	50	JKEA	
COc1cc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC	1424710	CTXLUEZNPQUBPC-QMTYFTJSSA-N	482.536	5.812	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cccc(C)c1	2856909	SNZIGIXXHWXMEQ-UHFFFAOYSA-N	467.809	6.131	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8444469	PIFXHPRARWRRND-WRONEBCDSA-N	499.567	6.669	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cc(OC)c(OC)cc4OC)c3c2C1	9329771	AFPXWUJXIWSGJA-UVHCEKQDSA-N	468.623	5.704	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1C	9993952	YDNKYELXHNPQNH-QHCPKHFHSA-N	462.933	5.615	30	50	JKEA	
Cc1cc(N2CCN([C@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N	19288046	XSTIKRDCXAETJK-GDLZYMKVSA-N	492.026	6.233	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O	257347801	VBDGTKHVZRWMGC-XNTRHSGRSA-N	462.674	7.204	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	688793	BONHSRWRNXSOJN-DFBJGRDBSA-N	464.993	5.331	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1	808762	DNJSOFUUTTWBAD-JWIGPWBQSA-N	474.944	6.057	30	50	JKEA	
C=CCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1	2316869	CIBCEHFHAYROGP-RCCKNPSSSA-N	465.347	5.091	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccc(Cl)cc1Cl	2543789	MEBYPASJERDFAN-BRJLIKDPSA-N	478.788	6.187	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1	2771856	PPIPEWXIPVGELT-KBMIEXCESA-N	483.967	5.420	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1	9240262	WZJPFQMFKBQGOU-NRFANRHFSA-N	478.476	5.366	30	50	JKEA	
O=S(=O)(/N=C(/Nc1ccccc1I)c1ccccc1)c1ccc(Cl)cc1	12378368	PFAISBFFNSFUQK-UHFFFAOYSA-N	496.757	5.192	30	50	JKEA	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1	16114960	SPIGPDWRRRKOKS-QZUPYORJSA-N	487.368	5.204	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1	19800421	NUDSEFCAEFEEHQ-AREMUKBSSA-N	499.538	5.545	30	50	JKEA	
COc1cc(O)c(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Br	22205567	LXBHXWJDYRUOQL-WPWMEQJKSA-N	480.406	5.236	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	28538988	QGJZLNKBHJESQX-BMTJSWHCSA-N	456.711	7.090	30	50	JKEA	biogenic,in-vitro
CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@H](Cc1cccc(C)c1)c1ccccc1	169815713	FMYGCYGTVVWXCP-GDLZYMKVSA-N	465.798	8.634	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O	245239589	KRKZQUNPYMHJMV-XQOAROAMSA-N	463.061	8.595	30	50	JKEA	
Cc1ccccc1CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21	1875287693	VBEFTYGGHYEKAK-UHFFFAOYSA-N	465.944	5.913	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)nc1C	631293	MNNBUCOIANOKPU-LJQANCHMSA-N	496.972	5.373	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	808727	PETMOAGLWOVPJD-IIMAJNMQSA-N	498.579	5.999	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1078682	YUKKGPMZXVCBGI-GAJHUEQPSA-N	461.612	5.513	30	50	JKEA	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1	1213010	LILXGZRURPDBBC-CLYVBNDRSA-N	475.585	5.584	30	50	JKEA	
CCCCCCCCc1ccc(-c2ccc(-c3cn(/N=C/c4ccccc4)c(N)n3)cc2)cc1	2831784	RRKXWROIBQLBJI-WEMUVCOSSA-N	450.630	7.585	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1	8926948	MYFSFYVVTAKBFA-VWLOTQADSA-N	461.558	5.335	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(F)cc1	12343292	ZWSJPGWGVCMKKS-MUFRIFMGSA-N	461.338	6.548	30	50	JKEA	
C=C(C)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	12379168	GVZNQFXRDXKCOM-UHFFFAOYSA-N	472.159	5.977	30	50	JKEA	
O=C1/C(=C2/C(O)=Nc3ccc([N+](=O)[O-])cc32)S/C(=N\c2ccc(F)cc2)N1c1ccc(F)cc1	15016503	BTZCJAPZIYELFE-LWHDSRAQSA-N	478.436	5.653	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	35830473	AJDIJQYZAPMCFC-WVMBUTMQSA-N	484.017	5.485	30	50	JKEA	
N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681882	QXBUHLMUCFBZOL-UHFFFAOYSA-N	495.079	6.155	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97977044	CMMSINJBLMOWAL-QGZVFWFLSA-N	487.324	6.580	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	97994416	JIYVWCCRUFNHEQ-GOSISDBHSA-N	496.888	5.323	30	50	JKEA	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]45C[C@]35CC[C@@]12C)C(C)C	1772820141	BYIMYSSYXBYIBJ-HDUZRGKNSA-N	482.793	8.986	30	50	JKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(c2nc(-c3cccc4ccccc34)no2)CC1	1857798853	DDCUWPARRQNNDC-UHFFFAOYSA-N	481.943	6.454	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC	1184411	JXQRGCYAEWNCLJ-QYBDOPJKSA-N	493.625	5.613	30	50	JKEA	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	2164580	UQYOFKWIOUKKKU-PDGQHHTCSA-N	494.794	6.307	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F	2878143	SEZHNYWSWHPOFD-CYBMUJFWSA-N	465.381	5.693	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2	9983453	JIAOPXFIFWQQFB-JOCHJYFZSA-N	488.625	6.307	30	50	JKEA	
C=C(C)CC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCC(C)C	14532218	QWSDYJJKKWWKOI-JOCHJYFZSA-N	455.643	5.085	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97977064	PZQZQEFMZDDXGB-QGZVFWFLSA-N	497.876	5.834	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O	245239588	KRKZQUNPYMHJMV-BMRNTPBRSA-N	463.061	8.595	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccc(F)cc3)c2c1=O	628690	YEHQTYGNYVTBIW-UHFFFAOYSA-N	496.585	5.442	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	1201790	CSHZULPLQVAHQC-AMGIVPHBSA-N	473.569	5.173	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)cc1)Nc1ccc(Br)cc1-2	2114046	KOXIRLKMSIQOAW-HXUWFJFHSA-N	499.390	5.398	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1	2731757	OPXBRSOAOXODSF-HOYKHHGWSA-N	469.940	5.030	30	50	JKEA	
COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1	2793534	KMSZPWMXAQMCLC-UHFFFAOYSA-N	479.512	5.407	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(C(F)(F)F)c2)cc1	2844987	PQPIVMRCTZMYGF-QFIPXVFZSA-N	456.464	5.321	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3c(F)cccc3Cl)c2C#N)cc1	6157144	VYRWHWYUWQTGSB-UHFFFAOYSA-N	460.961	7.381	30	50	JKEA	
O=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N\C1=C\C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	13739038	KXPTXHUBDIOEAZ-VZHHCOETSA-N	480.307	6.273	30	50	JKEA	
CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1	16730609	NILZRMIHPPCODR-UHFFFAOYSA-N	499.514	5.855	30	50	JKEA	
CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1	238997482	AIXOHVGPXAYSGE-HNPKZYAISA-N	489.656	7.057	30	50	JKEA	
C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]21	252693881	GPGLZMVBKWLKIY-ZPFZNSBGSA-N	466.750	8.516	30	50	JKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253499462	HJPRFXLYHWGFAI-RPGUAOOMSA-N	470.782	9.418	30	50	JKEA	biogenic
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492119	XRKFVYSOSJXHRG-KNPTWHLWSA-N	481.721	6.498	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)ccc2OC)cc1	805511	MDTCHTXZDKBQGU-KWMCUTETSA-N	456.542	5.692	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1	987103	ZLBHFZQVKBEODZ-UHFFFAOYSA-N	498.637	5.842	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1	1003001	KFWGZPPBYQDVLT-QFIPXVFZSA-N	461.436	5.018	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc(Cl)cc2)o1	2186868	MXVGABHLIVIDTL-NDEPHWFRSA-N	453.969	8.063	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1	2727231	JDZBMXGBJWSMSX-QYBDOPJKSA-N	481.614	5.087	30	50	JKEA	
C=CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	12402374	ZSRNHKGPQAZTDN-OAQYLSRUSA-N	486.637	6.227	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C3OCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2060544152	QUUUJXDYXUCZLD-KZDAZGORSA-N	496.776	7.976	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	710751	UGEGMPMJSLNZOB-QHCPKHFHSA-N	466.921	5.002	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1	2769558	UKNAWDIFWCONFM-XMMPIXPASA-N	455.938	5.351	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)ccc1OC	2771968	USMWQQWZNCAKQV-CLYVBNDRSA-N	491.584	5.027	30	50	JKEA	
Cc1nn(Cc2ccc(Br)cc2)c(C)c1/N=C1\SCC(=O)N1CCc1ccccc1	13960878	HPIQIFSEIMATMK-BZZOAKBMSA-N	483.435	5.116	30	50	JKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)c1ccccc1N2	17180053	OCVLJZYSDAGPFK-CMJOXMDJSA-N	497.429	5.651	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	19772364	YOIFMLFYOVWMCB-BTYIYWSLSA-N	463.496	5.032	30	50	JKEA	biogenic
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	19805422	POBPEYKRVDDYQW-LYZGTLIUSA-N	487.596	5.638	30	50	JKEA	
CN(/N=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	32496199	ZPGBLNAZBRVBCC-QQXSKIMKSA-N	488.345	5.952	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	100552815	MHNRPFLKBAEXEC-OSPHWJPCSA-N	481.976	5.369	30	50	JKEA	
CCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(OC)ccc1OC	101015871	PVJWAENIUJGRCY-UHFFFAOYSA-N	498.774	6.541	30	50	JKEA	
CO/N=C(/C)[C@@H]1[C@H]([C@H](C)[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257173243	HMHVRHXNTPHLFZ-JQTRTAATSA-N	460.615	5.411	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc2sc(C)c(C)c2c1=O	1077451	XXMKRTHDZYLFES-UHFFFAOYSA-N	491.638	5.571	30	50	JKEA	
C=C(C)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4	1127389	JJFWKPGBDCPRIV-GOSISDBHSA-N	466.632	5.169	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cccc(F)c2)cc1	1201728	AZQRADFHUDGCHG-BTYSJIOQSA-N	497.566	5.939	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1	2727229	JDZBMXGBJWSMSX-DWXRJYCRSA-N	481.614	5.087	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1cc(Br)ccc1O	2858044	GTYLUYOLPBCKGC-UHFFFAOYSA-N	491.436	5.052	30	50	JKEA	
N#C[C@@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1	4546590	WMXDSMZMGNUBCW-DHIUTWEWSA-N	478.806	8.464	30	50	JKEA	
Brc1ccc(/C=N/Nc2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1	4558590	VHZXMLCXOHFTOU-AFUMVMLFSA-N	481.191	6.873	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	8846692	TURWHGHIEWYKLD-YEBMWUKDSA-N	461.499	5.365	30	50	JKEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1	8996265	MAUUSMMBZQWLDF-HXUWFJFHSA-N	455.297	5.180	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccccc2OCC)CC1	14978052	ZJOKAOICIIDUCZ-UHFFFAOYSA-N	483.081	6.188	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770164	UJNVOARVEZIRFW-RNAHPLFWSA-N	492.619	5.858	30	50	JKEA	
O=C(Nc1ccc2ncccc2c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	33353307	BROQSKXUKUGCIS-NSHDSACASA-N	456.211	5.208	30	50	JKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@@]4(C)CC[C@H]32)C1	252320773	QTCHKJHHOXJVTN-PTUJCAMASA-N	463.574	6.052	30	50	JKEA	
CCCCCCCCOc1ccccc1C(=O)Nc1ncc(Cc2ccc(CC)cc2)s1	1772491113	CVCOSHABGSPLSM-UHFFFAOYSA-N	450.648	7.288	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCCc2ccccc2)c2nc3ccccc3nc12	1776005906	PQBNGYKIEFVQTN-UHFFFAOYSA-N	465.944	5.995	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1	714201	PGFYKXPENSUFBJ-HSZRJFAPSA-N	496.991	5.010	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1OC	883164	IFNVUMYGUKTOPZ-CLYVBNDRSA-N	494.513	6.702	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@@H]3c2cccc(F)c2)cc1	986548	LRDZHUMZLFWVCR-ONOMSOESSA-N	484.571	6.391	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O	1155588	IPSHTUJRJRRVPR-ZAMGYDSWSA-N	497.414	6.204	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccccc1F	2727290	WSDVJDVDWIPZGT-DWXRJYCRSA-N	495.616	5.492	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F	2776101	DYULDBTVRKHHRN-CLOONOSVSA-N	465.590	5.484	30	50	JKEA	
O=C(Nc1ccccc1C(F)(F)F)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12	2811379	RXXJJYWYMKCOON-UHFFFAOYSA-N	468.332	5.825	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1	8818281	ORADDLQDUCYHLG-KCWXNJEJSA-N	469.585	6.046	30	50	JKEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C(C)C)s2)cc1	16805209	VTFKJQFZQWVRBQ-SFHVURJKSA-N	453.951	5.406	30	50	JKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC	101488679	LCMBCJFAKQBFGZ-ZGPJEIQWSA-N	496.736	7.796	30	50	JKEA	
N#CC(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc(-c2ccc(Cl)cc2Cl)o1	223208605	GWOXQKJEDXPRHM-UHFFFAOYSA-N	463.147	8.476	30	50	JKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533461	KWAQHRNDGOWNGW-TZWVDHRBSA-N	488.672	5.045	30	50	JKEA	biogenic
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O	689059	YBSTUJMYEYBYPQ-UHFFFAOYSA-N	474.395	5.137	30	50	JKEA	
COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	716688	JFBHWCRZTNUMTM-HSZRJFAPSA-N	485.422	6.305	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	861397	WGDSMXVQUOJQML-IBVKSMDESA-N	490.556	5.164	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1OC	1445926	BHCDBEFQUGWPLB-UZTOHYMASA-N	451.522	6.408	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1	9272674	DIWLYONXPYSKIP-RUZDIDTESA-N	491.971	5.452	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)s2)C2=C(C[C@H](c3cccs3)CC2=O)N1	9435059	QGZCXRGPBHLBND-UPCLLVRISA-N	453.629	5.965	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OC)c2OC)CC1	12282769	YNBBLGIUFATETE-UHFFFAOYSA-N	499.080	5.807	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1	12383866	UYZPBBBCXZRWNN-OAHLLOKOSA-N	471.504	5.617	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2	16293974	OTKKHMJWTKMUBZ-AFMDSPMNSA-N	463.549	5.538	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2	18127307	SPQUZHAMFFIRPS-AOYPEHQESA-N	465.480	5.451	30	50	JKEA	
COc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1OCc1ccccc1	19594649	ADXJZOJSXLDMRP-NJZRLIGZSA-N	465.597	5.579	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19770360	PRLZQYKXFUCSOS-LYZGTLIUSA-N	484.983	5.840	30	50	JKEA	
CCCCOP(=O)(OCCCC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl	19800030	WNLQBGWYSNJOQI-OAHLLOKOSA-N	481.762	5.915	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nc3ccccc3s2)cs1	19874415	OZBZPQQODBHAOI-JOCHJYFZSA-N	482.652	5.791	30	50	JKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCCCCC1	100693202	FCEDQJFOCXBWDK-UHFFFAOYSA-N	459.682	6.859	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1	781219	BQKBXYUIRHQGFH-GKVSMKOHSA-N	489.593	5.415	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	1071768	TURWHGHIEWYKLD-RZFZLAGVSA-N	461.499	5.365	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(C)c(Cl)c1	1123637	NJBYUQCPUCPIOT-UHFFFAOYSA-N	495.805	5.725	30	50	JKEA	
C=CCn1c(SCC(=O)N2c3ccc(OC)cc3[C@H](C)CC2(C)C)nnc1-c1ccc(OC)cc1	1124110	LKVITXBRBHBRME-GOSISDBHSA-N	492.645	5.559	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1F)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445954	MCVUBOYHSABEMP-QGZVFWFLSA-N	465.575	5.497	30	50	JKEA	
C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1	2860583	BSBYVSFAOQWYAA-UHFFFAOYSA-N	485.569	5.037	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC	9007886	BAKQNOPXBCEETN-RUZDIDTESA-N	472.541	5.001	30	50	JKEA	
C/C(=N\OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1ccc(C)cc1	9144662	MHMGEUIICQUDBG-FMFFXOCNSA-N	473.536	6.454	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1OC)C(Cl)(Cl)Cl	97950902	PWLLVLXRXARZTF-HSZRJFAPSA-N	493.947	8.011	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1	253412817	SDDBOXMUCJMOPH-TURSSDGYSA-N	486.564	7.076	30	50	JKEA	biogenic
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2cccs2)cc1	781683	BAVQILLWTOOIGC-HFJWLAOPSA-N	491.634	5.923	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	848040	WAEMYDGMLNXCGQ-ZBLYBZFDSA-N	474.601	5.076	30	50	JKEA	
COc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1OC	1074205	NVNIDOUTHUWHDT-UHFFFAOYSA-N	495.560	6.673	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1182065	YNHRTDLBKINQBA-XRHLQHRESA-N	471.513	5.592	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(=O)C[C@H]2c1ccccc1	1444540	GFIPAUMRJJCUET-IBGZPJMESA-N	475.639	5.994	30	50	JKEA	
COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191779	OZAOSKACZKBUBJ-WNSKOXEYSA-N	493.551	5.044	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1Cl	2772029	BFWSYKPRSBAJEF-MWTRTKDXSA-N	472.006	5.343	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16731443	XWHSYWWPKSUPEQ-VWLOTQADSA-N	474.532	5.487	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2cccnc2)cc1OC	18323904	BUHHCAPCQHGITF-KCWXNJEJSA-N	495.579	5.409	30	50	JKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	690542	OKNRQGVOSVGBKJ-FQRUVTKNSA-N	470.519	5.965	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(F)cc2)cc1	909267	UGFGNXIOYONPMK-DCFHFQCYSA-N	475.560	5.682	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1	1129931	AUOOXSVONNLMAC-DWXRJYCRSA-N	475.541	5.246	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175518	UFYJBPAOGMAWOL-CCLHPLFOSA-N	497.526	5.734	30	50	JKEA	
C=CCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2	2069127	GVFGGIHFTWXLNC-FQEVSTJZSA-N	450.648	6.077	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1	2731759	OPXBRSOAOXODSF-MHECFPHRSA-N	469.940	5.030	30	50	JKEA	
O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1c(F)c(F)c(F)c(F)c1F	2808889	JQTNTCJTFQHADA-UHFFFAOYSA-N	477.361	5.171	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1	4047612	QZGXPDVTQHHTCZ-QMTYFTJSSA-N	465.380	6.982	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2C(F)(F)F)cc1	12050313	SRCRROOFZFNXPK-UHFFFAOYSA-N	460.883	6.074	30	50	JKEA	
C=CCc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3Cl)C(=O)N=C2O)cc(OCC)c1O	15821910	MWTFFLAEERCKID-GXDHUFHOSA-N	461.301	5.333	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3F)C2)[C@@H]1c1ccc(C)cc1	18181508	KNNLTRRVPXSFCZ-WRONEBCDSA-N	454.545	6.445	30	50	JKEA	
CC(C)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1	20470076	PDRVDSQCZFIKRA-GDWCLCACSA-N	455.212	7.060	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1211195	OQRNTKBEUVJTSU-AFJIDDCJSA-N	497.551	5.914	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1	2731758	OPXBRSOAOXODSF-KOSHJBKYSA-N	469.940	5.030	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2	2795861	DWWYDVCEHIBOHL-NRFANRHFSA-N	490.394	5.125	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1C#N	2883785	LIKSBXPCILJYKS-UHFFFAOYSA-N	451.502	5.699	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)c3ccccc3)cc1N2	8916898	JKZGECCCUVFLMD-RUZDIDTESA-N	463.364	6.810	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1F	16731161	OUNGJPRFYGQRGP-DEOSSOPVSA-N	460.505	5.131	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	18189067	BPHCQRORSSKORX-MHZLTWQESA-N	465.553	5.789	30	50	JKEA	
COC(=O)c1cc(-c2ccc(-c3ccc(/C=N/c4ccccc4)s3)s2)nc2ccccc12	23633913	IGMJOWNBSDJGFN-JVWAILMASA-N	454.576	7.229	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	226865672	RLCGFGLESMXZQU-ZGIBFIJWSA-N	498.623	6.477	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc12	245253552	HBUSAPPKXSJFPL-SBQXUWDGSA-N	482.668	6.718	30	50	JKEA	
CC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(C)=O)c3ccc(C)cc32)S1	2183598	SVHOXNKIZQXFJZ-HIXSDJFHSA-N	465.665	6.616	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1	4081896	FMNJHPVEJVEDJB-QUGAMOGWSA-N	493.376	6.576	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)cc1	5944476	CUVUAXNRGPVBNM-LQKURTRISA-N	463.578	5.439	30	50	JKEA	
CO[C@H](c1ccc2c(c1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCO2)C1CCCCC1	12194252	YBHWAAHRVQGHMX-MHZLTWQESA-N	461.602	5.112	30	50	JKEA	
O=C(C[C@@]1(O)C(=O)C=C(c2ccccc2)N1N=C(c1ccccc1)c1ccccc1)c1ccccc1	15220776	ZDACKHZOULUHGW-WJOKGBTCSA-N	472.544	5.326	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(OC)cc1	18172538	PKYQVIBVXARPFK-YKGWIAGDSA-N	466.581	6.314	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	2775458	TURBGGWVSGUIDL-RUZDIDTESA-N	477.626	5.635	30	50	JKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2775749	UDHZHXKJURZATN-CPJSRVTESA-N	492.597	5.253	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2792806	FFOWBENPJQXHQE-MHECFPHRSA-N	486.033	5.731	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	11867667	UUBLHTAATTXYMH-DHZHZOJOSA-N	497.341	5.590	30	50	JKEA	
C=CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2	14987167	WRRCHVNPVDJBRY-JOCHJYFZSA-N	470.516	5.470	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl	19880724	DCEWKQOSFUJHEE-AFMDSPMNSA-N	496.003	5.290	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2c1nc1ccccc12	19911724	YWOHXLKQQYHUIZ-UHFFFAOYSA-N	477.999	6.002	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	35981155	MHSHLKOFHPUNPT-FTVBGQFJSA-N	461.558	5.104	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	97994417	JIYVWCCRUFNHEQ-SFHVURJKSA-N	496.888	5.323	30	50	JKEA	
CC1(C)OB(c2cc3ccc4cc(B5OC(C)(C)C(C)(C)O5)cc5ccc(c2)c3c45)OC1(C)C	169936197	OSXGWTSPWMDJLH-UHFFFAOYSA-N	454.184	5.182	30	50	JKEA	
C=CCC(O)(CC=C)[C@H](C)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1	299768072	FRHFWQMQASOZAQ-NRFANRHFSA-N	482.068	5.351	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12	636395	CBAPBUGOTFFDEG-UHFFFAOYSA-N	451.917	5.605	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	847652	UYIDVDGXEQRZAV-CUNXSJBXSA-N	458.602	5.313	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	853884	BETWZARPZFSNTM-WXVAWEFUSA-N	484.983	5.840	30	50	JKEA	
O=C1C2=C(Nc3ccc4ccccc4c3[C@H]2c2ccc(OCc3ccccc3F)cc2)c2ccccc21	2191673	QGUYZJWCMUQQLW-GDLZYMKVSA-N	483.542	7.723	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC=C)C2=O)cc1	2302142	YZOPRLCMXXDUJA-JWGURIENSA-N	459.596	5.491	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C	2757601	ZHJORMNPSIMQCL-RBTNQOKQSA-N	489.612	5.797	30	50	JKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	2847309	VTVIWMGTJCJXEZ-UOSOPFLXSA-N	464.481	6.595	30	50	JKEA	
N#C[C@@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	4546554	QOGYSOYZVWRIPP-FTJBHMTQSA-N	488.812	7.920	30	50	JKEA	
C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	6142112	YUFGSGXXJHTMGL-HWRYFGFYSA-N	479.989	5.671	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Br)c1	9272511	ZJKIDXVMCGTWGJ-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013786	BBLKVUBWIIRLDM-RXFWQSSRSA-N	453.517	5.221	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	15836429	MWEUOCIAJKXEGE-NRFANRHFSA-N	460.521	6.010	30	50	JKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@@H](c3ccc(F)cc3)CC1=O)N2	16426311	ZSXYXCDBJSUIET-CLYVBNDRSA-N	457.505	6.330	30	50	JKEA	
COc1nc(-c2sc(-c3ccc(Cl)cc3)nc2C)cc(-c2ccc(Cl)cc2)c1C#N	221530051	WJCABHYRNJLIPH-UHFFFAOYSA-N	452.366	7.035	30	50	JKEA	
CC(C)(Cn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21)c1ccccc1	1776005313	HKALCHIVFURKMJ-UHFFFAOYSA-N	479.971	6.340	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2	673760	AQCBUMBLDPOOBX-IEBWSBKVSA-N	471.508	5.608	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(F)c(F)c2)cc1	709941	PHFDQBAFBDILEF-XMMPIXPASA-N	467.512	5.321	30	50	JKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1	1430777	XROGAVVMKSBCRD-GOSISDBHSA-N	462.571	5.043	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C)cc2)cc1	4068359	ZWQHIDVGJMNFGB-QCDSWUKFSA-N	493.603	6.109	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC	5918378	PKXHINKODSDGCX-HSZRJFAPSA-N	464.537	5.086	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(Cl)c(C)c3)c(OCC)c2)SC1=S	9762108	WWWHOJOFSZCCIZ-JCMHNJIXSA-N	490.046	5.892	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCCOc3ccccc3)c(OC)c2)SC1=S	13942710	AOKLOUCHZOUJSY-HMMYKYKNSA-N	476.019	5.584	30	50	JKEA	
C=CCOc1ccccc1CN1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccco2)CC1	14980240	XYNSVKIQEUYIEW-MHZLTWQESA-N	488.628	5.449	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	19798490	RGOPCGQRNGTZPM-UHFFFAOYSA-N	499.651	6.638	30	50	JKEA	
CN(C)c1ccc([C@H]2NC[C@H](CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)O2)cc1	55212187	NHAFLDDHDMHTGN-IERDGZPVSA-N	490.576	5.546	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	1857525371	QCXNNNINRUAKEF-KZILZURQSA-N	470.657	6.375	30	50	JKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4ccc(Br)cc4c3)n2)cc1OC	2325866131	BAVBBMWOSKFOEH-LJQANCHMSA-N	493.382	6.233	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)s2)cc1OC	720550	YXXKGOBXKXZGPI-ODCWNRFASA-N	466.990	6.398	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	1183905	JUGMOJUSEPIIQE-WGDIFIGCSA-N	493.625	5.613	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	2187051	MLTDCNGICDWACF-YTTGMZPUSA-N	489.615	7.737	30	50	JKEA	biogenic,in-vitro
Fc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	2506479	NPWVJUTXIBLAKI-ZMOGYAJESA-N	458.356	5.488	30	50	JKEA	
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	68575470	CFNCFMKWDPDIPT-UHFFFAOYSA-N	478.098	5.169	30	50	JKEA	in-vitro
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	100702087	PGTKLIMUKXMJKW-QGZVFWFLSA-N	497.876	5.834	30	50	JKEA	
COc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1180251	YOSZIPMSOVHCMD-SANMLTNESA-N	494.547	5.088	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC	1481059	QOMGRRPMWDCDNA-GDJIYFAZSA-N	485.540	5.900	30	50	JKEA	
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	8585876	CHYBTAZWINMGHA-UHFFFAOYSA-N	466.903	11.245	30	50	JKEA	in-vitro
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(Cl)cc1	20561409	QTXSMCZLZQMZSZ-GNOCETLISA-N	486.008	5.219	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1	71787268	OQIXNGMPGJYSDF-LYZGTLIUSA-N	466.585	5.267	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	100988122	RVNRPNIBFJHUAF-OAHLLOKOSA-N	493.715	6.453	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	718095	NFZPJTXWBBCGAD-GKVSMKOHSA-N	482.527	6.687	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1178416	AHQZQOQIYNMVNV-CCLHPLFOSA-N	497.526	5.734	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1	8855019	CXSWLZDCNLFVNP-GYCJOSAFSA-N	455.645	5.933	30	50	JKEA	
S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1cccc(OCc2ccccc2)c1	9329644	YKBLCJKXARMMCU-ZVHZXABRSA-N	465.376	5.831	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1	9331841	FGSJOUKKPPUKDK-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc(OC)c1OC	18106908	HRVLEZPULQITFY-WGDIFIGCSA-N	457.530	5.087	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2)cc1	18250693	YAYNSBQENZSMRD-NIYFSFCBSA-N	492.497	6.158	30	50	JKEA	
CCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCC)cc3)c(Cl)c2)cc1	254321163	YQLPULFVUJRTHY-UHFFFAOYSA-N	491.075	8.979	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)cc1	263585967	OKFSSVMPIJWDAU-RUIVNBNWSA-N	452.384	5.170	30	50	JKEA	biogenic
CCOC(=O)[C@@H]1CCCN(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)C1	2050025062	QTHDLAWMTDIQIX-UBXRHEKCSA-N	495.648	6.831	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(=O)c3cc(Cl)ccc3o1)Nc1ccccc1N2	720713	YCHICRPJLQMNCN-PTFIGZPYSA-N	474.969	6.487	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3c(Cl)cccc3Cl)cc1)C1=C(CCCC1=O)N2	1109843	PUQBMGTXJOTCLZ-UHFFFAOYSA-N	468.380	6.273	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1	1215287	ZPCJZMPUNXESFE-WXTAPIANSA-N	464.487	6.694	30	50	JKEA	
Fc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	2506435	MNBSLBSFFXUZLK-VULFUBBASA-N	494.393	5.761	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2542082	NIHSWWDEHXAREF-JIPXPUAJSA-N	452.529	5.826	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2C#N)C1	2729108	GZDAYWMUQJBQPE-DVECYGJZSA-N	460.668	7.243	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1	2772104	LZZWMYKNAKCBNK-IIBYNOLFSA-N	459.658	5.468	30	50	JKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C#N)c3ccccc3n2)c1	2774447	SZBMCVRITORPMW-UHFFFAOYSA-N	489.600	7.461	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)C1=O	8438449	CSLSXYNCQDFCQK-JLPGSUDCSA-N	488.609	5.955	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013685	PDQCYUBZVMOAAQ-PPHZAIPVSA-N	453.517	5.221	30	50	JKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC	14541457	MCUREAARHYCMII-HXUWFJFHSA-N	492.620	5.197	30	50	JKEA	
C/C(=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	25694375	QEAZAIIYZUDQLT-UHFFFAOYSA-N	470.484	5.399	30	50	JKEA	
CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1	100531697	OOOKNTPSPHYZPQ-QHCPKHFHSA-N	459.571	5.640	30	50	JKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc3ccccc3c1)=C2	263585448	ITFHKWMQJFBPLU-UHFFFAOYSA-N	466.331	5.051	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc(Br)c1	1065079	IQMDCQBFMLLWJG-NYHFZMIOSA-N	486.793	5.637	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	1130440	FTUNJPPECWDGPG-ADSBAMQRSA-N	462.549	6.319	30	50	JKEA	
C=CCn1c(SCCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCCC3	1134612	MNTYFORDESQFHC-UHFFFAOYSA-N	469.632	5.042	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	1148003	VWBWYTIBPZSSAF-CCLHPLFOSA-N	498.604	5.845	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1201290	KUDZQGZJKLUFQX-MHECFPHRSA-N	480.948	5.561	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(F)cc1	2771853	PPIPEWXIPVGELT-DFBJGRDBSA-N	483.967	5.420	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCC2	2879438	BYBUNSYQUXCPRE-FUHWJXTLSA-N	457.481	5.218	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(O)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9861329	WFIYDQIPVCZRIO-QXNWPYRLSA-N	486.571	6.603	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013597	NXVCENMSPRGOID-DFHRPNOPSA-N	466.556	6.134	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	35973809	PFBXIVZMFILUQU-BYKKXRHASA-N	489.612	5.797	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257348565	GZAQNXZLFPMULH-TVNQQMBISA-N	482.771	6.567	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC	670455	WLXAZQLLFGAHQF-HSZRJFAPSA-N	473.400	6.555	30	50	JKEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1	1140196	CGKIFGNZIWQKRW-UHFFFAOYSA-N	485.974	5.534	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1	1214482	DAGIFLQVGWBHKM-ADXZGYQBSA-N	478.548	6.090	30	50	JKEA	biogenic
COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)c1	1430258	QGSXXIXQFAMRLJ-IBGZPJMESA-N	476.598	5.433	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl	2731805	AFGBAWUTJIXXJK-WAIKUNEKSA-N	488.074	6.059	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2	4082185	LOINZOKSWCQRLX-NLGDKJDOSA-N	472.588	7.245	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	9554035	GTBBOWIFVSZVKJ-RUZDIDTESA-N	485.621	5.056	30	50	JKEA	
C=CCOc1ccc(/C=C2\C(=N)N3N=C([C@H](CC)c4ccccc4)SC3=NC2=O)cc1OC	16265995	OSFUSVYBKZCNFT-IHNGORQKSA-N	460.559	5.073	30	50	JKEA	
Cc1cc(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n2c(nc3ccccc32)c1C#N	19901652	KNZKPMBIRNFJET-UHFFFAOYSA-N	455.565	5.560	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1	229906084	VJBUUUDBNPBKAF-RYUVBPIJSA-N	483.655	5.456	30	50	JKEA	
O=C(NC1CCC2(CC1)CCN(C(=O)C[C@@H]1CC[C@H]3C[C@@H]3C1)C2)c1ccc(C#CC2CC2)cc1	1875338469	YSSWXJNQRCWAQX-XVKMEVAKSA-N	458.646	5.166	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1063152	XFHYVCDDYXHKIV-DWACAAAGSA-N	499.994	6.151	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1123851	SLQQTPUVLYJSQC-WHLCRQNOSA-N	485.540	5.982	30	50	JKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	1143051	CAVDXMPPWTYTTQ-NRFANRHFSA-N	467.660	5.725	30	50	JKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(-c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)cc1	2847319	JLKSWSQZJCTMDR-JTOYJDTJSA-N	492.578	8.572	30	50	JKEA	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C(=O)N=C2O)cc1OC	2982970	FLMPVOVFPBSXKG-LFVJCYFKSA-N	496.519	5.101	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)c(OC)c1	5401208	WJCISLCNUJSZPH-FMIVXFBMSA-N	467.352	6.305	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1	13120306	CKSCQMZIXQMQRR-HHHXNRCGSA-N	491.547	5.143	30	50	JKEA	
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1)C3=O	217693229	IKJJLAGPDKJIBV-VNEPXBKZSA-N	468.505	5.707	30	50	JKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349083	LJPUGRPGGYXVTB-FTGMGHEGSA-N	456.711	7.832	30	50	JKEA	
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(C(=O)OC)cc1)C3=O	263585780	MINZMELQWXOSHR-QERUCQRHSA-N	496.515	5.485	30	50	JKEA	biogenic
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c2ccccc21	253412163	QBNVVRYVRKNEJF-MNIHAFQOSA-N	489.483	5.342	30	50	JKEA	biogenic
N#Cc1c(NC(=O)COc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)sc2c1CCC2	941398	BPTQXNXRIBQWJR-UHFFFAOYSA-N	486.380	5.685	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	1175462	XNHJPMJBIHBVDA-JOCHJYFZSA-N	467.472	5.116	30	50	JKEA	
Cc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2111851	VGZCAZRCNRPJBZ-UHFFFAOYSA-N	463.562	7.273	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1	2542743	GJFSVYREVFMBON-YZSQISJMSA-N	463.559	5.024	30	50	JKEA	
CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC[C@@H](C(C)(C)C)C2	8448636	RVBNICFYUHNJQT-OAHLLOKOSA-N	456.633	5.447	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013714	MKXDHZVCUUNPHH-KPURRNSFSA-N	496.582	6.225	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12462437	AVZVHWGODYXBSB-BVZFJXPGSA-N	492.597	5.812	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2Cl)cc1OC	13568689	VHBXTIOKRDWOSA-PBHICJAKSA-N	460.357	5.405	30	50	JKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21	248244000	KNMYEPDERWVHHX-AQWTWLKTSA-N	498.966	5.282	30	50	JKEA	
C[C@@H]1[C@@H]2C[C@H](C(=C3\C[C@@H]4C[C@@H]3[C@@H](C)C4(C)C)/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C	251879786	URLXFCSQYNJUIV-KEEMCLSMSA-N	466.582	6.582	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@@]4(C)CC[C@H]32)C1	252467362	GCNCNCPWKSDMMJ-PTUJCAMASA-N	450.623	5.921	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2c(Cl)cccc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC	624437	YSCNOEHPPFJGOZ-ROUUACIJSA-N	489.399	5.519	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O	628504	SMFVVAPPTMEMEP-UHFFFAOYSA-N	469.538	5.320	30	50	JKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc1	709602	NIVRUGCPUFLHMO-DNOBIOAJSA-N	456.567	6.117	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1C1CCCCC1	1906650	OUIYJIAEOWPVRE-UHFFFAOYSA-N	488.082	5.943	30	50	JKEA	
CCn1nc(C)c(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c1C	2792842	GNHFFGWSZBNHFG-DVQSINOTSA-N	468.711	6.545	30	50	JKEA	
C=C(C)CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2	5220585	DSYGMULZJSSQTN-HXUWFJFHSA-N	450.648	6.077	30	50	JKEA	biogenic
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	8753343	MXDHTBCFGBWXEL-PBBNMVCDSA-N	452.554	6.006	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc(C)o2)cc1	16293835	RHOBQGXVXBOWDX-PPHZAIPVSA-N	473.525	5.295	30	50	JKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	19637952	JIKWEXGASHVISE-DEOSSOPVSA-N	451.563	5.092	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	97977038	PCKZUNRDEKISMB-GOSISDBHSA-N	466.906	6.235	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1	100550462	OSTTYVXBISCDIN-UUOWRZLLSA-N	451.950	5.360	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781217	BQKBXYUIRHQGFH-NSYGIPOTSA-N	489.593	5.415	30	50	JKEA	
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC	2078465	OWFAODXLAXLSEQ-UHFFFAOYSA-N	491.628	5.039	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1Cl	2772027	BFWSYKPRSBAJEF-HJPURHCSSA-N	472.006	5.343	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(Br)ccc1F)Nc1ccccc1N2	4082933	GPIAWUMRTMLNLL-PUAOIOHZSA-N	463.350	6.568	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCc1c(F)cccc1Cl	8406088	QKQBTEMDUZXMQA-UHFFFAOYSA-N	454.954	7.573	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	10013663	XEBQPNBWLCFLLR-NRFANRHFSA-N	455.327	5.195	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	12416347	KCWKOCBFUFAVRI-WXTAPIANSA-N	488.584	5.896	30	50	JKEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCCC)cc1	12614277	KGPJPSFKRLDWSP-AREMUKBSSA-N	486.572	5.075	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	15931432	SKSDTIQMKLXXGO-FQEVSTJZSA-N	486.435	5.457	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2	16294092	BMTWDQARBLWGBO-LYZGTLIUSA-N	483.564	5.783	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)cc1OCc1ccccc1	16972027	KLRWJDXDKKLDOU-AFUMVMLFSA-N	450.951	5.357	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19848843	ITVBCLIQLYWMMA-HRFSGMKKSA-N	499.588	5.582	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97950880	OJFUYQLSRJOZGN-QGZVFWFLSA-N	462.676	7.359	30	50	JKEA	
CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1nc(-c2ccccc2)cs1	100538416	IIYGVTXCQJKXFW-LGUFXXKBSA-N	478.990	5.778	30	50	JKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@]23C)OCCO6)cc1	257349471	OJMNATGGORNTTE-MUMZUMCZSA-N	488.690	5.855	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2C2CC2)n(CCc2ccccc2)c2nc3ccccc3nc12	1776006667	YWRTVLZBLQEENQ-UHFFFAOYSA-N	457.537	5.829	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C#N)C(=O)N2CCCCC2)cc1OC	624401	DJDJSRZITWQFQP-MOPGFXCFSA-N	489.399	5.519	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	861377	BTOCGHPSDSNZPH-SIBVEZHUSA-N	477.988	5.893	30	50	JKEA	
CCOc1c(Br)cc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc1OC	2833843	SMKMXAXETCLONJ-SXGWCWSVSA-N	498.851	6.414	30	50	JKEA	
CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9353697	RWLHAFAXMSUQJI-JOCHJYFZSA-N	476.872	5.234	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCCC[C@H]3C)n2)cc1	12385122	UBYCZKSSJZSTBP-OAHLLOKOSA-N	463.525	5.531	30	50	JKEA	
C=CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1	20161253	GXQBGYVIOHTDGO-UHFFFAOYSA-N	453.439	6.015	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1	674291	HRQIFKIVRMXYFZ-UTKZUKDTSA-N	463.496	5.032	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1	861286	PQTPDBSZUDZSJT-SKCUWOTOSA-N	488.628	5.322	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1003443	QINLFDCPKVGOAP-KMRXNPHXSA-N	467.525	5.824	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	1107190	BCKHTYRGNANSPX-SANMLTNESA-N	458.602	5.143	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O	1129850	QBUBTGKATIXMIP-MYYSRTQBSA-N	493.918	5.120	30	50	JKEA	
COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1430770	FOEATGDJKBLZJG-IBGZPJMESA-N	490.625	5.679	30	50	JKEA	
O=C(Oc1cccc(/C=N/NC(=S)Nc2ccc(F)cc2)c1)c1ccc(Cl)cc1Cl	2544374	KTXYMEFNXCABCN-BRJLIKDPSA-N	462.333	5.672	30	50	JKEA	
C=CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12	9304281	HFIJTSISLQUORY-UHFFFAOYSA-N	489.576	5.059	30	50	JKEA	
C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4onc(-c5ccccc5)c34)c2C#N)C1	13641411	VIEYFJYZLGSPQI-HNNXBMFYSA-N	496.617	6.929	30	50	JKEA	
CC(C)(C)c1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(C(C)(C)C)c1O	19773319	FBKJOCAYFWVZHZ-AJBULDERSA-N	457.662	6.292	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)C	35913025	YYEHPEMJAVSDMI-OYMMJLNRSA-N	464.562	5.103	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O	118918862	OAALXLVVEQAVAA-NLJIBFJMSA-N	478.504	7.282	30	50	JKEA	biogenic
CC1(C)OB(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OC1(C)C	204895336	XIPGCKFASRXQSN-UHFFFAOYSA-N	458.410	6.993	30	50	JKEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)C=C[C@]3(C)[C@@H]21	257348959	KJIRZJKRURWDIA-JJXFVMKWSA-N	456.711	7.240	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1848443566	CZWQTXLSOGRWOU-IAZWRTBXSA-N	470.650	5.464	30	50	JKEA	
CCOc1cc(Cl)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	679489	UMHFZHKAWJWVRL-UHFFFAOYSA-N	472.025	6.111	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)c(Br)c1	1140902	ZJKKBWOAIPPDDE-XCLFUZPHSA-N	476.367	5.184	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	1429673	HLGZBFQWTZSPFL-GOSISDBHSA-N	475.570	5.570	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1OCC	2731783	NTBQXOLUUYJVLX-AVRWGWEMSA-N	481.614	5.088	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	2788557	NVBAHXNLPYABFJ-BXKMTCNYSA-N	467.587	5.023	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1	2925297	BKVNTSHZIQASQK-HOYKHHGWSA-N	451.950	5.360	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl	97950635	NGAZTAGXDKNKRB-OAHLLOKOSA-N	493.715	6.453	30	50	JKEA	
COc1ccc(Br)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl	238997431	AGEQPPKXSYZQIR-UHFFFAOYSA-N	458.168	5.194	30	50	JKEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3)C5=O)c(O)nc2c1	253623623	BSKBLMFVTCVOMR-XLHYMUBZSA-N	465.461	5.006	30	50	JKEA	
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCC(C)CC2)cc1	1857799567	LMABZCPYJDUVJV-MXNGAVTRSA-N	486.084	8.249	30	50	JKEA	
CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(C)cc3)n2)cc1	2050025191	YNWLDCYWDDJTJC-UHFFFAOYSA-N	499.558	6.258	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(Cl)c1	647982	YNSQPHWOCNCFRS-PIKZIKFNSA-N	456.973	6.569	30	50	JKEA	
C=CCn1c(SCC(=O)N2c3ccc(OC)cc3[C@@H](C)CC2(C)C)nnc1-c1ccc(OC)cc1	1124109	LKVITXBRBHBRME-SFHVURJKSA-N	492.645	5.559	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2727255	XFXYOSXCRBTCPS-HOYKHHGWSA-N	469.578	5.217	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cc(Br)ccc1F	2844593	RHLIUDHUUOIWOW-PEBXRYMYSA-N	488.328	5.262	30	50	JKEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O	3196809	SLODHPDPLQMTOB-UHFFFAOYSA-N	471.553	6.797	30	50	JKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1	18324926	DMWDXODJVBEXCB-XHCCPWGMSA-N	457.599	5.735	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl	97950896	ZVJRSADUHCDJER-JOCHJYFZSA-N	498.366	8.656	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1c[nH]cn1	100698299	ZJGFRIPXEMYHFJ-UHFFFAOYSA-N	486.125	5.876	30	50	JKEA	
O=C(C(F)(C(F)(F)F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	169795608	XFMXXCDEWNANAK-GSVOUGTGSA-N	482.061	5.424	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	828103	DWMSOXVDKIPBFC-UHFFFAOYSA-N	475.379	5.564	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C	2757600	ZHJORMNPSIMQCL-KMRXNPHXSA-N	489.612	5.797	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O	8438397	JOTWLLPHULABRJ-ULJHMMPZSA-N	471.578	6.118	30	50	JKEA	
COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1	12844915	IHHQCNUFABGPMM-UHFFFAOYSA-N	497.502	5.488	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	16294128	IJBSBXKZEAGQRL-HSZRJFAPSA-N	498.982	5.826	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	22064046	NVTQCWQVFWEODO-YIXXDRMTSA-N	450.538	5.187	30	50	JKEA	
CCCCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	252463145	ZFDBVXHVLAYZFS-ZFRCFXNBSA-N	481.745	5.600	30	50	JKEA	biogenic
CC(=O)O[C@@]1(C#C[C@@]2(OC(C)=O)C[C@H](C)S[C@H]3CCCC[C@@H]32)C[C@H](C)S[C@@H]2CCCC[C@@H]21	253489419	FELDDAOYJBZONA-STUACHBVSA-N	478.720	5.762	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@@H]3c2ccc3c(c2)OCO3)cc1	861016	JZTMANRDBQZJEA-PBBNMVCDSA-N	475.544	6.535	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@@H](C)C(=O)O	8854721	MVQJAKADNXIHCW-OQRWROFFSA-N	471.553	6.010	30	50	JKEA	
CCOc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)c(O)c1	16677524	PVAWROGSKLEYFJ-AFUMVMLFSA-N	463.335	5.610	30	50	JKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(Cl)cc1Cl)=C2	263588705	XKVVZCKQAAIZFY-UHFFFAOYSA-N	485.161	5.205	30	50	JKEA	
CC(C=C1SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Br)cc1	1857666609	NILTZMFPRFEQDL-XMMPIXPASA-N	465.416	6.482	30	50	JKEA	
C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccncc1	778330	GUIVILNYKKJLOG-UHFFFAOYSA-N	457.584	5.448	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	848113	BNQFGZIJEPHMLQ-RGIAPHJHSA-N	460.530	5.298	30	50	JKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc(OC)c1OC(C)=O	1113900	DLSANLRVIJLROI-RUZDIDTESA-N	471.553	5.983	30	50	JKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1OC	1432040	HZOUCZJSZDSIKP-QGZVFWFLSA-N	492.597	5.052	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542993	KHTHDPNVBMAMAE-RPPGKUMJSA-N	492.359	5.681	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OCc1ccc(Cl)cc1	2553545	PVNFJBDGSYUIAA-CVKSISIWSA-N	469.994	5.647	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O	4067273	SGFNEAHMFXEBQJ-SANMLTNESA-N	491.584	5.017	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccc([N+](=O)[O-])c1	8444473	MLCHTFAJBQCRSH-AREMUKBSSA-N	467.525	6.048	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccccc1F	12402391	SVONWSPKCQNXQW-IBGZPJMESA-N	476.617	6.582	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12447666	UGWXEXUCVFLPAR-BCHFMIIMSA-N	472.585	6.196	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	19808989	KDZKRTUCWGVXTK-QFIPXVFZSA-N	470.447	5.041	30	50	JKEA	
CN(C)c1ccc([C@@H]2NC[C@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1	25583815	CFOQMSXQRLVCHV-AUSIDOKSSA-N	484.547	5.484	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccco1	252694118	IBTWFPWBAGAKIM-WUIGYTNCSA-N	467.606	5.120	30	50	JKEA	biogenic
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCc1ccccc1	684815	OIISXIFJBHVJNL-RUZDIDTESA-N	462.933	5.282	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccn1	2265868	ADEXFWITICHLPN-UHFFFAOYSA-N	487.429	5.295	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	2273849	UOYLXBMTJJEYJP-ULJHMMPZSA-N	489.666	6.351	30	50	JKEA	
CCCCCCCCCCN1C(=O)c2c(cc(Oc3ccccc3)cc2[N+](=O)[O-])Oc2ccccc21	3622759	WYTBZJRCQKFXFG-UHFFFAOYSA-N	488.584	8.280	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc2c(c1)OCO2	8972015	CKWZSLLEWVTVIS-MHZLTWQESA-N	466.537	5.872	30	50	JKEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C	9339606	YFDXDSURVGCAPP-GOSISDBHSA-N	469.906	5.104	30	50	JKEA	
C/C(=N/Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	12342924	QSRACOVUAGKQTH-FXMZOFOKSA-N	467.828	7.050	30	50	JKEA	
CC1CCN(c2ccc(/C=N/Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc2[N+](=O)[O-])CC1	16609333	FNEZLWXNIUURJD-HIUVJMHLSA-N	478.368	5.852	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccccc1	20064976	WSKOBACVNXFMJN-MUUNZHRXSA-N	498.623	5.494	30	50	JKEA	
CC(=O)c1cccc(NC(=S)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)c1	2858595	OVTROPGRMNPDNF-UHFFFAOYSA-N	498.420	5.918	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2	2978038	BZOXORDGDGQIRS-SANMLTNESA-N	498.608	6.298	30	50	JKEA	
O=S(=O)(/N=C(\Nc1ccc(F)c(Cl)c1)c1ccccc1)c1ccc(Br)cc1	7004643	IHWQFVVBIKHBMG-UHFFFAOYSA-N	467.747	5.489	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccccc3C(F)(F)F)C3=C2CCCC3=O)sc2c1CCCCCC2	12375432	XSWHZOGSWBFSSF-GOSISDBHSA-N	498.570	6.825	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16247248	MHYMOXMBMZLASG-XMMPIXPASA-N	479.504	5.385	30	50	JKEA	
C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccc(OCC)cc1	16448026	LBANKAPHDOUODU-UHFFFAOYSA-N	472.611	5.166	30	50	JKEA	
O=C1Nc2ccc(Br)cc2/C1=N\c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	22340587	AYTZFIIGYRTXBV-KIBLKLHPSA-N	489.156	6.285	30	50	JKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OCC)cc1	50704709	HJRLAKIZBCTEDM-UHFFFAOYSA-N	454.618	7.713	30	50	JKEA	
CCCCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCCCC	100815856	KYWPFYKGFSUUQK-UHFFFAOYSA-N	486.851	6.512	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@@]4(C)CC[C@@H]32)C1	118916413	GCNCNCPWKSDMMJ-PLZDMAKTSA-N	450.623	5.921	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1	647908	WHKBTCGPWIFJNH-VWLOTQADSA-N	483.605	5.942	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	717031	GROCIZPIUGGMEV-SGANQWHYSA-N	462.571	5.753	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	718097	NFZPJTXWBBCGAD-NSYGIPOTSA-N	482.527	6.687	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	2585174	RWTLMXNXZAZEBW-QHCPKHFHSA-N	487.581	5.268	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9984613	SDRWTFFWHKHAQM-QHCPKHFHSA-N	495.714	6.369	30	50	JKEA	
C=CCc1c(C)nc(Sc2c(-c3ccc(Cl)cc3)c3cc(F)ccc3[nH]c2=O)nc1O	18086327	XGTMKAUTLAOBRO-UHFFFAOYSA-N	453.926	5.671	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl	19770821	YRQUDJOZVPHPBP-QMHKHESXSA-N	456.369	5.918	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(N2CCN(Cc3ccccc3Cl)CC2)n2c1nc1ccccc12	19911727	BCVWCEXFQHMVIJ-UHFFFAOYSA-N	477.999	6.002	30	50	JKEA	
CCCCc1ccc(C(c2ccc(CCCC)cc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1	22781231	NUQVWMCHLSEURI-UHFFFAOYSA-N	469.581	6.598	30	50	JKEA	
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@H]2C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O	27644186	JPZOVUTUYMWIOY-OYNQGVJUSA-N	468.678	7.263	30	50	JKEA	in-vitro
CCCCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	36126963	DBWILLAXKDUAPA-UHFFFAOYSA-N	469.025	6.319	30	50	JKEA	in-vitro
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccs1	253499404	GHNHRYJACXZOME-WSYDCEONSA-N	483.674	5.588	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253499600	LCYUMJIXWCZITH-CTUKBMBUSA-N	468.726	7.934	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl	1202620	BQZRTSMOCNOXGZ-IVZQSRNASA-N	472.368	5.537	30	50	JKEA	
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2	1213594	DPXWFDJGILDODV-JMQGSBJISA-N	454.526	5.794	30	50	JKEA	
CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191813	JRRNMRBHXMRSHI-DMZKTXOQSA-N	497.539	5.027	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	2192928	ZBPGBJVCZBEYTB-RUZDIDTESA-N	462.387	6.920	30	50	JKEA	
C=CCc1ccc(OCCOc2ccccc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(OC)c1	2991347	LEDTWMRIGWXWAG-UHFFFAOYSA-N	488.609	5.725	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[S@](=O)Cc3ccccc3)n2)cc1	4643073	ZBYZYRPOCGFPSE-UUWRZZSWSA-N	484.646	6.337	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)s2)c1	9246583	LPLIEVJQPPVUTM-DCFHFQCYSA-N	495.641	5.395	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	9317817	BFFIHJNGSJKSED-XMMPIXPASA-N	463.921	6.730	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	9805066	ITYYCNUNQXVOOZ-BVZFJXPGSA-N	481.614	5.413	30	50	JKEA	
C=C(C)[C@@H]1CC=C(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)Cc2ccon2)CC1	12099788	NABYUCPFTLVXKA-ZPZUNKDASA-N	469.626	5.310	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	16294044	PXWLTDXUPSMVOO-RUZDIDTESA-N	462.565	5.857	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	19798673	AHZWYDUEOASUBI-QRQCRPRQSA-N	476.787	6.181	30	50	JKEA	
Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)O2	299738303	SHUQUCJYUCKXBU-MLPAPPSSSA-N	458.533	5.804	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccc(Cl)cc1	2542590	UNIJLKSPDJGLLR-RWPZCVJISA-N	494.403	6.686	30	50	JKEA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1	2542739	IZXGYMMRWXEHBR-ZVHZXABRSA-N	468.376	5.297	30	50	JKEA	
CCOc1ccc(COc2ccc(/C=N/n3c(SC)nnc3C(F)F)cc2)cc1OCC	2791280	FIWZYHKDISKAOF-DHRITJCHSA-N	462.522	5.196	30	50	JKEA	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)c1ccc(Br)cc1	2859379	STBIUOCBZCIOFV-UHFFFAOYSA-N	472.408	5.397	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1	3663889	PQSBTEMQENOFCA-NRFANRHFSA-N	468.956	5.460	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	8817769	GVIKTKUOYDSPKE-INIZCTEOSA-N	475.751	5.342	30	50	JKEA	
COc1ccc(/C=C\C(=O)ON=Cc2ccccc2OCc2ccc(Br)cc2)cc1OC	252603471	FRYQOGFDGJGWKV-DANTZFQUSA-N	496.357	5.636	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253530647	OSJWUPILPXIQLP-MSCYUUIOSA-N	497.764	8.036	30	50	JKEA	biogenic
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718266	YWWPINNDSJTXMZ-MUAVYFROSA-N	492.575	5.784	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc(Br)c1	1065075	IQMDCQBFMLLWJG-QRQCRPRQSA-N	486.793	5.637	30	50	JKEA	
CCn1ncc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c1C	2731733	FMNNHNSMSSGZIG-PYNCTGKJSA-N	454.684	6.237	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8400053	HYUSPDDMULAOOD-RXFWQSSRSA-N	469.972	5.735	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1cccc(F)c1	8437414	WLVZMHHVEDPKMC-AREMUKBSSA-N	499.538	5.545	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccco1	8846345	DPTZNFDKZZJSQT-SMSORMJASA-N	468.597	7.069	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1	16266331	IJVOGADXLBXBAC-QHCPKHFHSA-N	471.538	5.320	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/CC1CCC(C/N=C/c2cc(Cl)cc(Cl)c2O)CC1	16955253	LUEKGUVMWBEBTM-NXMZODBASA-N	488.242	7.056	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547809	ULOHJNTYUAHSON-WTYVLRPYSA-N	496.538	5.555	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c5ccccc35)CC(=O)O4)C2=O)cc1	217668293	GGISQNPVUYPRNZ-GGIMQYPNSA-N	478.500	5.914	30	50	JKEA	biogenic
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)c4c(c32)CCC4)cc1	263585200	GGMUUXGZWDTTJO-XMMPIXPASA-N	474.597	6.770	30	50	JKEA	biogenic
CCN1/C(=C\C=Nc2ccccc2)N(CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21	334157156	NOBVYUAFIVGCEC-SWMBGTLPSA-N	454.379	5.162	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	685707	JJPGTIZLYKLPGF-GDJIYFAZSA-N	456.542	5.779	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2sccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1002420	LCIHBDHIEMSISD-IBVKSMDESA-N	469.610	5.760	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc(-c3ccccc3)cc2c1=O	1801770	BQFQDAMPVBJNNU-UHFFFAOYSA-N	452.988	5.939	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1	2185802	XPTHWTLGSFYZSG-IBVKSMDESA-N	461.558	5.106	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	2844999	JCOWTPNZQQDCGX-OSPHWJPCSA-N	498.392	5.901	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1	2927608	SAUFFGPUSLPGEA-AMGIVPHBSA-N	490.669	5.411	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O	4461343	SLAOLYSGSYNANU-STZFKDTASA-N	475.522	5.497	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013712	MKXDHZVCUUNPHH-PZGXJGMVSA-N	496.582	6.225	30	50	JKEA	
C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1	12379150	OFKQCBLDCDNTIE-UHFFFAOYSA-N	492.439	5.774	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2nc3ccccc3s2)CC1	14968700	NXFJIKQKFWPVQJ-UHFFFAOYSA-N	496.105	6.399	30	50	JKEA	
CCCCCCCCCCCC[N+](C)(C)CCCCC[N+](C)(C)CCCCCCCCCCCC	215759617	DIZAXVIQTQMZAT-UHFFFAOYSA-N	496.953	10.151	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@]3(CC[C@]4(O3)[C@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]342)C1	254759052	MAEFYARHNICCEE-UBOCFFLOSA-N	472.710	6.692	30	50	JKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(Cl)c3F)CC(=O)O4)C2=O)cc1	263587257	DXHBXUUAKGPQSW-LELXDKESSA-N	478.859	5.323	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492752	FZUSLKUNPSJCMU-HBGWRFJVSA-N	498.861	10.135	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(SC)cc2)cc1OC	812861	YTUDGGDPIZUYGU-VKGTZQKMSA-N	472.610	6.405	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1	1125154	TWXPJQLLDPOTMO-UHFFFAOYSA-N	458.381	5.089	30	50	JKEA	
C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(Cc2ccc(F)cc2F)CC1	15001063	DIKUPOILDLLFOO-UHFFFAOYSA-N	475.653	5.090	30	50	JKEA	
CCCCCCCCCCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21	64859039	ZJZPELRZWMRYGW-RUHGTMQNSA-N	467.782	8.857	30	50	JKEA	in-vitro
O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2cc(F)c(F)c(F)c2)C3=O)O1	252494231	NOYCRUWAIXNMLR-MNPVBQOISA-N	489.405	5.415	30	50	JKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533304	FVYCOTAPXWJMBP-LIWSQHHOSA-N	492.635	5.142	30	50	JKEA	biogenic
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(F)cc3)n2)cc1	1857798515	LIQKHUPXWMJXRI-UHFFFAOYSA-N	475.467	5.309	30	50	JKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	1078591	RIRMVDIRMSDVAC-CBZJRKILSA-N	454.482	5.124	30	50	JKEA	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1	1117920	RJUKOOWSLHKEOV-UKILVPOCSA-N	473.500	5.375	30	50	JKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC	1431987	SIWVMCVMWLBSQT-GOSISDBHSA-N	476.598	5.433	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccccc1F)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445955	MCVUBOYHSABEMP-KRWDZBQOSA-N	465.575	5.497	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2scc(-c3ccccc3)c2c1=O	1746557	AVPMMPYMFRGHGJ-UHFFFAOYSA-N	494.641	6.953	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	6212219	YGJZGPVCIWWRGM-HXUWFJFHSA-N	481.892	5.317	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013614	GKACPTPUOJAHCY-LYZGTLIUSA-N	466.556	6.134	30	50	JKEA	
Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1	16345556	NEJZMWJVWOAKAT-FQEVSTJZSA-N	463.990	5.589	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	16731582	GQKZGGDWQOUQEM-HSZRJFAPSA-N	495.362	5.732	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1	20601905	YEEVSZGFDDBJKC-ORPRQENYSA-N	485.535	5.854	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2)C2=C(CCCC2=O)N1	27547829	OIIRGKOXWQWKNR-NRFANRHFSA-N	460.883	5.965	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl	97950636	NGAZTAGXDKNKRB-HNNXBMFYSA-N	493.715	6.453	30	50	JKEA	
Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	102299960	PFTXEIWGBUZSCG-VRCNQZMNSA-N	481.548	5.436	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Cl)cc1	851170	FFTOLZRNACVLRY-UHFFFAOYSA-N	453.898	6.085	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1	861220	BEUOJAQXLPPBMA-DEOSSOPVSA-N	451.513	5.355	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2	883301	VJZRJTWLMWDWEL-QHCPKHFHSA-N	482.374	5.169	30	50	JKEA	
CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1	1108418	YSDHUEXMBLWAHO-UHFFFAOYSA-N	463.506	5.830	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)sc2c1CCC2	2781533	CRLIALYOEWDBGW-UHFFFAOYSA-N	453.449	5.147	30	50	JKEA	
N#Cc1c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)sc2c1CCCC2	2793152	AIBNYFKSHRXDRA-UHFFFAOYSA-N	467.388	6.092	30	50	JKEA	
C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(OCc2ccccc2)c1	2866543	YZBMMCWCTBMDMG-XMMPIXPASA-N	457.913	5.757	30	50	JKEA	
O=C(CO/N=C/c1ccccc1O)N(Cc1ccccc1)[C@H](Cc1ccccc1)c1ccco1	2897169	AOUJGUGULPXLHY-LBYSXPAKSA-N	454.526	5.349	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1	2925282	BKVNTSHZIQASQK-UUOWRZLLSA-N	451.950	5.360	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	4126056	TYETVIFCTVPFNN-XMMPIXPASA-N	474.944	5.387	30	50	JKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccccc1Cl	8780924	HCZOYYSSNJIPMW-UHFFFAOYSA-N	453.419	7.948	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1	15836536	JPEWBCYBCRAITF-OAQYLSRUSA-N	461.871	5.360	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(Cl)c1	20561587	ZFVQNKGLXSUZHH-GNOCETLISA-N	486.008	5.219	30	50	JKEA	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1	107916245	YWJHCTOMRWTILI-BLBGWAIESA-N	485.367	5.112	30	50	JKEA	
C#CCCCCC(=O)Nc1ccc(-c2nc(-c3ccc(-c4ccccc4C(F)(F)F)o3)[nH]c2C)cc1	1875365488	FIYDWKJUFAEHOQ-UHFFFAOYSA-N	491.513	7.463	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	1071771	TURWHGHIEWYKLD-RKNYENMMSA-N	461.499	5.365	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cccc1C	2508670	OZXFJQUARSHFSW-UHFFFAOYSA-N	476.433	5.731	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2cccc3ccccc23)SC1=S	6192555	AWEARWUUXVEKER-HYARGMPZSA-N	462.552	5.714	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415226	GETNRMBLIVDPIT-PIIWDFAUSA-N	496.538	5.555	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(CC)s1	8781146	UZPUFFQMSSXPGX-LJQANCHMSA-N	452.414	5.240	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013747	XPIKHHMHPRQIHK-MMTVBGGISA-N	496.538	5.555	30	50	JKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cc(OC)cc(OC)c1)C2	12512146	XAFSGUIEPPUGHS-UHFFFAOYSA-N	477.582	5.178	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(OC)cc2)cc1	636744	VNVAHZMQMFHJBR-RUZDIDTESA-N	461.558	5.051	30	50	JKEA	
C=CCSC1=N/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)S1	3001079	SUZWXSBRMVKCMY-BOPFTXTBSA-N	476.417	5.926	30	50	JKEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Oc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)cc2)c1	3097952	BVXJRQNZIBNUJR-DPCVLPDWSA-N	498.451	6.208	30	50	JKEA	
COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccsc3)c2C#N)cc1OC	8451150	DNJLEVJDKDIJHT-UHFFFAOYSA-N	493.635	6.158	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1	8904823	FEZSKTJAKVABSS-INIZCTEOSA-N	475.751	5.342	30	50	JKEA	
Cc1csc(NC(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)n1	8914038	SXDMNSUJVSDUQF-UHFFFAOYSA-N	454.627	5.906	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1	16294168	VRGKTSHGUKMGRB-FNZWTVRRSA-N	462.565	5.207	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(C)c(Br)c2)cc1	16393172	VGNRFNDNYRXSRC-DEOSSOPVSA-N	496.401	5.477	30	50	JKEA	
CN(C)c1ccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	16512889	YPWRAZDZHQESPS-WPWMEQJKSA-N	472.390	6.085	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(-c2ccccc2)cc1	239174129	PIMMQBJFTSQWFM-OTGIWPJISA-N	499.607	5.452	30	50	JKEA	
CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3	252694860	QXSNOJKVEVATLM-NBZVMGKKSA-N	455.727	7.707	30	50	JKEA	biogenic
CCc1ccc(-c2cs/c(=N/C[C@H]3CCCO3)n2/N=C/c2c(OC)ccc3ccccc23)cc1	253415900	ALAFAOSRHXNRNS-NNAPGDFESA-N	471.626	5.903	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	1177861	XLVGVSVMSMGJRS-WTYVLRPYSA-N	498.554	5.540	30	50	JKEA	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OC(C)=O	1242142	VBMRCWWDNUXMFG-SANMLTNESA-N	462.546	5.174	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1	2544451	DETCMXKCKLMBOA-VULFUBBASA-N	474.413	6.292	30	50	JKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl	2849410	YGNUPNANDCJLMX-UHFFFAOYSA-N	463.390	5.101	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19805191	OBOBVQFXDFJQQX-PIKZIKFNSA-N	485.580	5.653	30	50	JKEA	
C[C@@](NC(=O)N1CCCCC[C@@H]1c1ccc(C(F)(F)F)cc1)(c1ccc(F)cc1)C(F)(F)F	1875306227	YALUUERZWRSTMG-TZIWHRDSSA-N	476.436	6.949	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1O	1135560	QRNALKLWLVOBTQ-XRHLQHRESA-N	456.542	5.697	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c1)C1=C(CCCC1=O)O2	1156334	MTUZYEPOFIDYRL-UHFFFAOYSA-N	479.916	5.955	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccccc1F)C1=C(CCCC1=O)O2	1156409	WNHCMZDQKLETAM-UHFFFAOYSA-N	497.360	6.295	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1215496	ROYPHJDDHJOVRQ-NGQVCNFZSA-N	471.560	6.292	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2	1220248	ZYRDETDOVXNWJI-QFIPXVFZSA-N	474.395	5.302	30	50	JKEA	
N#Cc1ccc(Oc2ccc(Oc3ccc(C(=O)Nc4ccc(Br)cc4)cc3)cc2)cc1	2026021	AKOUQKYXIVKMJL-UHFFFAOYSA-N	485.337	7.158	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCC)c(OC)c1	2923409	SWJNYDHVUFEQOL-KDYSTLNUSA-N	475.585	5.409	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Br)c1)Nc1ccccc1N2	4047847	CEXCHUIKPRGQCX-CRICUBBOSA-N	479.805	7.082	30	50	JKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-]	9111003	ZLEQUAHCDQGXOZ-ZVQQDINOSA-N	494.425	5.796	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	9472346	VHQCHLCVZXLFHK-OAQYLSRUSA-N	471.315	5.614	30	50	JKEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccccc3-c3ccco3)CC2)C1=O	11972133	WFLCCCIVBZDGKF-HKBQPEDESA-N	495.623	5.105	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	12311280	ZRAVDOMLVQIBJT-HXUWFJFHSA-N	464.345	5.007	30	50	JKEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)C)cc1	16319545	UVDHFKGUBCQQDW-JOCHJYFZSA-N	469.651	5.194	30	50	JKEA	
CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1	16731621	HNBPDEOHUXHUFX-UHFFFAOYSA-N	471.504	6.159	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	19772362	YOIFMLFYOVWMCB-QVKFZJNVSA-N	463.496	5.032	30	50	JKEA	biogenic
O=C(/C=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1)c1ccccc1	100050150	FKUTWKVKAJWGQC-PDGQHHTCSA-N	490.350	6.399	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccco1	633950	PRADTQYLHDGVBB-XMMPIXPASA-N	452.466	5.245	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2sc3c(c2c1=O)CCC3	715654	REPKBFULLGUXCC-UHFFFAOYSA-N	493.629	5.654	30	50	JKEA	
Cc1ccc2oc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)cc(=O)c2c1	781698	XBKQPHPQYRZKGH-RKOGDMNLSA-N	454.551	6.142	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	1074490	LQVCBGAVRGZZBT-UUOWRZLLSA-N	484.518	5.306	30	50	JKEA	
CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)c1	1079131	CAMIVKYLZJNKEA-UHFFFAOYSA-N	484.606	6.038	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2OC)cc1	4132824	FYNNJGLCGRYEOB-XRHLQHRESA-N	486.568	5.701	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	9045112	MJWZZGRTXHDYKT-GOSISDBHSA-N	485.359	5.087	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	9271357	CRCLZOKFTVHFET-IBGZPJMESA-N	469.722	5.280	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	9635832	VYDGABXILLTDJM-WXTAPIANSA-N	477.626	5.994	30	50	JKEA	
CCOc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	9635928	WJCYHUQKGHKNSI-MUUNZHRXSA-N	466.581	6.538	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(CC)C3=O)cc2OCC)c(OC)c1	13894094	ZNQALSWYTRLMCH-ULJHMMPZSA-N	499.654	5.501	30	50	JKEA	
CCCC/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1ccccc1	16309432	UNNYIKBSJHMCBG-OJWZXOLNSA-N	477.417	5.477	30	50	JKEA	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@@H]2c2cccs2)s1	16319851	YSGDJOUTLOZHEP-MRXNPFEDSA-N	488.015	5.867	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	19853462	NMKNURKSFDRANS-XMMPIXPASA-N	464.537	5.086	30	50	JKEA	
CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C	77257069	QBXNBPFTVLJTMK-MKVXWLNSSA-N	472.710	5.456	30	50	JKEA	in-vitro
COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC	624444	HBJKJMJSTQURPS-UXHICEINSA-N	489.399	5.519	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	1161458	RXLZMHCAOPJTKU-OAQYLSRUSA-N	469.324	5.176	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)c1	2542596	NNBLXDVAPKCXRF-OGLMXYFKSA-N	453.567	5.996	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1F	2881178	IYRHEBGPWIPMAS-UHFFFAOYSA-N	461.360	5.072	30	50	JKEA	
N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(c1C(F)(F)F)CCCCC2	6457003	VYICHBNRMLOCQM-UHFFFAOYSA-N	453.917	5.303	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8415218	GETNRMBLIVDPIT-MMTVBGGISA-N	496.538	5.555	30	50	JKEA	
O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1	8846444	SPHARBYMFNPXRW-JOCHJYFZSA-N	498.318	5.240	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccccc1Cl	8970556	CEHSGJQFCXVFFM-AREMUKBSSA-N	456.973	6.793	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	9353405	YAKRUMJBDUAHQL-GPNASLBKSA-N	493.651	6.843	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416335	HTWKILCZZJQQNH-CRICUBBOSA-N	476.548	6.027	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1	18172514	JFXZBHQMTDIWTH-CHJDUVSTSA-N	466.581	6.314	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	19637948	JIKWEXGASHVISE-XMMPIXPASA-N	451.563	5.092	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	25783239	SCASAAVSKZRAES-DWACAAAGSA-N	495.648	6.112	30	50	JKEA	
C[C@@H]1CCC[C@@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@H](C)CCC[C@H]1C	239439358	ZUOJLKWOJPKGHI-AAVRWANBSA-N	480.440	5.107	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2cccs2)cc1	781681	BAVQILLWTOOIGC-WXTAPIANSA-N	491.634	5.923	30	50	JKEA	
CCOC(=O)COc1c(Cl)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC	1135468	KEHULZQFOPIPOO-HHHXNRCGSA-N	491.971	6.117	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1	1214479	DAGIFLQVGWBHKM-SLQAJWMNSA-N	478.548	6.090	30	50	JKEA	biogenic
CCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OCC)cc4)c(C)c3)cc2C)cc1	2072574	TXEUCMBBHPEYEF-WXGDAXOSSA-N	476.620	8.269	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1	2727202	HSPDIFNXUFPOLG-MHECFPHRSA-N	483.655	5.415	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067776	QGAXBNIKXDSXNP-NFQMXDRXSA-N	494.031	6.300	30	50	JKEA	
C[N+](C)=C1C=CC(=CC=c2ccc(=C3C=C(c4ccccc4)C=C(c4ccccc4)O3)cc2)C=C1	4551915	SGCXBSVGZNEIJT-UHFFFAOYSA-N	454.593	5.496	30	50	JKEA	
Cc1cc2c(cc1C)N[C@H](c1cc3c(cc1Br)OCO3)C1=C(CC(C)(C)CC1=O)N2	9313163	CNCLHPPVLNHQET-HSZRJFAPSA-N	469.379	6.017	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	10013461	BBJBEHMLRJWLDJ-OAQYLSRUSA-N	494.053	5.345	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@H]2c1ccccc1	10343844	DHRCJVNPELCISF-NDEPHWFRSA-N	466.585	5.014	30	50	JKEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C(C)C)s2)cc1	16805211	VTFKJQFZQWVRBQ-GOSISDBHSA-N	453.951	5.406	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783178	FLMOQEAUMQBNPS-WINIVTDRSA-N	486.974	6.479	30	50	JKEA	
O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO	142455020	KXWWYFKVBFUVIZ-SGWCAAJKSA-N	458.562	5.453	30	50	JKEA	in-vitro
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	1123849	SLQQTPUVLYJSQC-HMILPKGGSA-N	485.540	5.982	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	1203288	MVMLAIXRVATISP-CCLHPLFOSA-N	487.596	5.551	30	50	JKEA	
C(=N/c1ccc(Cc2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)cc1)\c1ccc2c(c1)OCO2	2155742	ZWRPMXGIGIXZDG-RVSCTIAXSA-N	462.505	6.236	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067129	RAIKCPKTDDQLPO-NIYFSFCBSA-N	480.004	6.054	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccco1	8846342	DPTZNFDKZZJSQT-RCRUUEGKSA-N	468.597	7.069	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCCC)cc1	9553497	YFCOMOLRICEVBB-JIPXPUAJSA-N	494.031	6.444	30	50	JKEA	
Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1	20034840	UEKIYVKPQNKSDI-UHFFFAOYSA-N	470.609	6.974	30	50	JKEA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]12C	257349321	NKKMYYCCSWYINI-AUDSVVFVSA-N	464.734	8.963	30	50	JKEA	
COc1cc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1430772	NMTKCGMAEJIZJZ-KRWDZBQOSA-N	492.597	5.052	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	2055188	GLNDGPGZTUIMBD-QFIPXVFZSA-N	472.423	5.929	30	50	JKEA	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F	2191761	YJLLITBNUKTPLM-LAJNKCICSA-N	499.942	5.062	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	8413261	YKUIMXFHTOPMEB-FQEVSTJZSA-N	472.770	5.104	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1	9934347	JHZVPMIYTYYROO-URAOTHONSA-N	482.580	6.014	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C(\N=N\c2ccc(I)cc2)c2ccccc2)cc1	12957379	FVFWUNAWQMROIF-ODHVPASWSA-N	471.258	5.757	30	50	JKEA	in-vitro
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccco1	17196371	HPSFUBQGMLWZIG-NGOKVRLYSA-N	454.570	6.498	30	50	JKEA	
Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=N/N(c3ccccc3)c3ccccc3)cc2)cc1	22007843	WCVWLLLVYFDRTB-YQCHCMBFSA-N	467.616	8.945	30	50	JKEA	in-vitro
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21	100833480	ZSBUNUCNMGWKTM-DQRAZIAOSA-N	493.654	5.228	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@]12C	252679618	PDMSRLCGHWRZSD-NEWQTPISSA-N	477.649	5.238	30	50	JKEA	biogenic
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1130130	WPYQLUMOVUSOSN-WINIVTDRSA-N	489.543	5.402	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCC2	2074523	ATDCSEFITGAOQW-UHFFFAOYSA-N	486.544	5.414	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1	2191620	LSBFOOZUDHRWIT-QHCPKHFHSA-N	472.368	5.584	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccsc1	2727203	HSPDIFNXUFPOLG-KOSHJBKYSA-N	483.655	5.415	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12	2757673	YWMRGRXXFRECTP-KPURRNSFSA-N	481.592	6.163	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1	4004043	CWPDRQQHHPZCPX-JWIGPWBQSA-N	485.496	5.312	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013655	VKSRYSXIRVMVOM-DCFHFQCYSA-N	470.519	5.965	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1	16293869	MHIOASIUTRKSCL-HSZRJFAPSA-N	497.408	6.139	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccncc2)cc1	19760997	ZNSRYKOOOBMWBH-IDISGSTGSA-N	472.585	5.328	30	50	JKEA	
CC(C)(C)O[C@@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@H]1c1ccccc1	25784017	QYVPAJLNVIFYBJ-NDKRRWIDSA-N	458.601	7.675	30	50	JKEA	
N#Cc1ccccc1NC(=O)[C@@H]1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N	59933295	ZRQJRXUUAULCPD-JOCHJYFZSA-N	467.579	5.723	30	50	JKEA	
C(=Nn1c2ccccc2c2ccccc21)c1ccc(C=Nn2c3ccccc3c3ccccc32)cc1	252679762	QPNVJLSKXMOZLW-UHFFFAOYSA-N	462.556	7.667	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Br)cc2)o1	636937	KAKSQEAGDQGTDN-UHFFFAOYSA-N	494.429	6.682	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	717032	GROCIZPIUGGMEV-MQNRADLISA-N	462.571	5.753	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(Br)c1	1065076	IQMDCQBFMLLWJG-OYHNWAKOSA-N	486.793	5.637	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1	4047623	QZGXPDVTQHHTCZ-YHAMSUFESA-N	465.380	6.982	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1	20082865	MWAIIUOZVONGAM-AREMUKBSSA-N	478.633	5.258	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(=O)c3ccccc3)c(OC)c2)SC1=S	22276217	XOCUVPYKQFSYMU-ATVHPVEESA-N	490.400	5.064	30	50	JKEA	
COc1ccc(/C=C/C(=O)C2=C(Nc3cccc4ccccc34)CC(C)(C)CC2=O)cc1OC	100319687	UTEBOVPFMXWAJE-WYMLVPIESA-N	455.554	6.195	30	50	JKEA	
CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@@H]4[C@@H]3CC[C@@H]2C1	257347584	LTOKGLVQQWOVDK-CLNOXDSGSA-N	474.638	5.875	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@]4(C)CC[C@@H]32)C1	1857525241	GCNCNCPWKSDMMJ-OAZXLIERSA-N	450.623	5.921	30	50	JKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21	2290999	VELKHMKHYGDWKZ-UHFFFAOYSA-N	485.422	6.391	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2	2977036	WODDEFWXLQDJIA-GOSISDBHSA-N	475.393	5.085	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1cccs1	8739023	JYEJWPXOGQCXCE-XMMPIXPASA-N	468.534	5.714	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8922367	VHFZKOOQMVOTSL-WHLCRQNOSA-N	485.515	6.045	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013652	QPQHNPDJSFCADC-CCLHPLFOSA-N	470.519	5.965	30	50	JKEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2c(-c3ccc4c(c3)OCO4)noc2n1	13641180	BWJFNRGMLBOHQH-GFCCVEGCSA-N	472.526	5.237	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	16392971	TZHVCRHBFMAKOI-DJUQAAIZSA-N	496.607	5.759	30	50	JKEA	
Fc1c(F)c(Oc2cccc(OC[C@H]3CO3)c2)c(F)c(F)c1Oc1cccc(OC[C@@H]2CO2)c1	18126940	XXKNNDIRQMPHHC-HDICACEKSA-N	478.394	5.383	30	50	JKEA	
C=CCn1c(COc2ccccc2Cl)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	20161325	GBOPQVOOUXISER-UHFFFAOYSA-N	499.017	5.841	30	50	JKEA	
O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1	33247104	LNGYFKIKXQOWOG-FSRJSHLRSA-N	493.529	5.965	30	50	JKEA	
Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccncc4)[C@H]3c3ccc(F)cc3)sc2c1	1112898	KBMWPYSDLYDHAV-OAQYLSRUSA-N	459.502	5.230	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2757642	QVUWQZMXUFMLOL-CRICUBBOSA-N	479.960	5.384	30	50	JKEA	
O=S(=O)(/N=C(\N=C(Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1cccs1	6457209	DZVCVBHINXKOGV-UHFFFAOYSA-N	460.584	5.464	30	50	JKEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Br)cc1	6459948	ZJOFYPMVDCVIQT-VLSFKVKESA-N	474.354	5.940	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc([N+](=O)[O-])c1O	19794796	DMMXWKBYJTVHEB-QLXKLKPCSA-N	471.513	5.679	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC)C2=O)cc1C	19927981	XQLAINHTGRVNGH-JJIBRWJFSA-N	489.666	6.414	30	50	JKEA	
COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]54C)[C@]3(C)CC[C@@]2(C)CC1	244646955	GSIDIGLXCWJQPN-CXVNEZCFSA-N	480.689	6.629	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)c1ccccc1N2	718086	DAUXWKPLXFVIIO-WTYVLRPYSA-N	486.974	6.790	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(F)cc1	1459850	FQJRLAAISVFINN-DFXYEROKSA-N	483.587	6.202	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2061487	MTDFQUMFMFLPDF-RNWIMVQKSA-N	498.022	6.488	30	50	JKEA	
CCOc1ccc([C@@]2(C(=O)O[C@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1	2558045	CGTWCAVZZBLHQH-ILBGXUMGSA-N	482.363	6.501	30	50	JKEA	in-vitro
C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(N(CC)CC)cc2)cc1	2745479	AOHBFHSQILTTMI-AREMUKBSSA-N	470.573	5.009	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccccc1	12402389	LKHOVFSHODHKJC-FQEVSTJZSA-N	458.627	6.442	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857865	GMVYUDPNCWMCIV-MAODMQOUSA-N	499.654	5.304	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	97977062	RPXOCPQSVKGZMV-GOSISDBHSA-N	496.888	5.624	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1	100550560	NGCTUNAKVUSSOH-RXFWQSSRSA-N	463.549	5.395	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3	628598	OQUOMYMXSWONRN-UHFFFAOYSA-N	463.987	5.046	30	50	JKEA	
CCN(CC)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N	663834	OQFGQCKBSWPRKZ-UHFFFAOYSA-N	472.330	5.362	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC	1052648	NXCHTALJOUFISU-NRFANRHFSA-N	490.537	5.306	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC	1177692	MCNRWNDKGYIISC-HSZRJFAPSA-N	464.537	5.086	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1	2758857	QLFKMAFARAMOLE-AVRWGWEMSA-N	483.655	5.415	30	50	JKEA	
Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1	8451002	HVHQTWGHDVADCX-DUXBZUBYSA-N	451.661	5.803	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	8922696	VMUUXUPOOLFMDP-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCc1ccccc1	253534221	WPQKMAWYKDSBAX-KBASGFPNSA-N	462.630	5.880	30	50	JKEA	
CCc1nc(SCC(=O)Nc2ccc(Br)cc2C)c(C#N)c(C(F)(F)F)c1C	663933	TWNGJKNREAMACE-UHFFFAOYSA-N	472.330	5.645	30	50	JKEA	
C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1	1049032	YTPHVAZAPWUIQA-UHFFFAOYSA-N	496.434	5.338	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	2063643	MGSLRDNONMZHPV-QHCPKHFHSA-N	484.423	6.383	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)SC1=S	2856413	KOVQDPFNLRCIER-XDHOZWIPSA-N	460.418	5.724	30	50	JKEA	
C[C@@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1	4046350	HJOUYAGZEZVNAE-MRXNPFEDSA-N	494.458	6.800	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC	6355724	OHCJDSHHOCUMRP-QHCPKHFHSA-N	465.502	5.147	30	50	JKEA	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(Cl)cc1	8846372	VCPWUCVZNWDMFU-LAJDHHRJSA-N	488.343	5.488	30	50	JKEA	
COc1ccc(Br)c(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)c1	15016508	SDXYAASVGDSDNN-SXGWCWSVSA-N	454.798	6.015	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	19770296	MXVLQFLCMMMBMC-YGRUTGNNSA-N	459.586	5.789	30	50	JKEA	
COc1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1	32496230	CQBNKWPDOZSLIX-PKAZHMFMSA-N	473.374	6.052	30	50	JKEA	
C=CCc1ccccc1C(=O)N[C@@H](CNC(=O)[C@]1(CC=C)CCCN1C(=O)OC(C)(C)C)CC(C)C	1875293963	JAALXJSMUORLSU-BTYSJIOQSA-N	497.680	5.022	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)cc3)c2c1=O	632126	YMCLXAYTLJFLIZ-UHFFFAOYSA-N	491.594	5.079	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	1204117	IFRULVALOPGXBF-CJAUYULYSA-N	465.977	5.662	30	50	JKEA	
COc1ccc(C(=O)/C=C/Nc2ccc(N/C=C/C(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC	1216531	LYMMZZIJVFMJLV-WXUKJITCSA-N	488.540	5.338	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	1429661	LZXPJBUOZXSAEQ-HXUWFJFHSA-N	474.626	6.061	30	50	JKEA	
COc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(O)c(OC)c4)cc3)cc2)ccc1O	2167408	GALYKHWSSQZFKS-GFTXTJKWSA-N	466.537	6.207	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccccc1I	2840500	WOZGPFGZZXPVIX-HSZRJFAPSA-N	480.349	6.149	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2927151	VLJFJZOVYAGSAC-FNZWTVRRSA-N	461.989	6.187	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	19638078	ZJPXZRHEHAKHHX-NRFANRHFSA-N	458.396	5.539	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	100696252	CXMXFZPHPMZXRN-PKOBYXMFSA-N	491.953	5.277	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@]12C	252680203	XLWMRUYWHMZZTI-RBZOMFCXSA-N	482.690	5.905	30	50	JKEA	biogenic
CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc(Br)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	1445428	LDQBVVGRMCQWCB-FSSWDIPSSA-N	460.375	5.591	30	50	JKEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1Cl	2509417	FKVIGHYUJNJWOJ-FBCYGCLPSA-N	488.592	5.000	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)c1	4635739	XWSSYGVNVWBDAR-QFIPXVFZSA-N	490.909	5.974	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928428	XBXUPOQICRGRQC-QHCPKHFHSA-N	495.714	6.369	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1	8440733	DSMLUTBGVOHHBV-CPJSRVTESA-N	465.977	5.200	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C	9993911	DRWXWVVFHDDRFL-XMMPIXPASA-N	460.505	5.096	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1OC	13124933	YKIRPCCPQBQNCY-ACFHMISVSA-N	458.510	5.513	30	50	JKEA	
CCCCc1ccc(/C(C)=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	16512901	OIDKGGFPMVDFEZ-UZWMFBFFSA-N	499.456	7.752	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19761597	DYYZYOYJLJNELC-FUFSCUOVSA-N	479.576	5.540	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(C)cc3C)c(OC)c2)SC1=S	22257623	HUUBREBWRNVFGP-XQNSMLJCSA-N	469.628	5.547	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	100132232	FSPHQHSUOAYZBL-HSZRJFAPSA-N	498.576	5.179	30	50	JKEA	
CCCCc1ccc(NC(=S)C2=C(NCc3ccc4c(c3)OCO4)CC(C)(C)CC2=O)cc1	100425221	GUYLWIUCGHLFBY-UHFFFAOYSA-N	464.631	5.930	30	50	JKEA	
CSC(=Nc1ccccc1)NN=Cc1cc(C)cc(C=NN[C@@H](Nc2ccccc2)SC)c1O	252678047	CQSBUOCVPAJYGX-XMMPIXPASA-N	492.674	5.357	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1	808756	NUGZFEXELJHCJC-LDLUVENISA-N	486.568	5.701	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Br)c1	1132693	GWTZYHFSJUHYIZ-MHECFPHRSA-N	496.401	5.382	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccc(Cl)cc1Cl	2521205	JAHNGWXJORZSIC-ZMOGYAJESA-N	450.391	5.343	30	50	JKEA	
O=C(/C=C/c1ccccc1)Sc1ccc(Oc2ccc(SC(=O)/C=C/c3ccccc3)cc2)cc1	2895950	PTEUTVAQRUDQGV-XHQRYOPUSA-N	494.637	8.143	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O	2988478	RRKYKURBIXLPDJ-HYARGMPZSA-N	463.942	5.750	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	4067502	QYBGQORRBVUCPB-AFMDSPMNSA-N	496.003	5.672	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2	5928451	WKGBGPUVKBXWTO-NRFANRHFSA-N	453.633	5.424	30	50	JKEA	
Cc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)C1(C#N)C#N	16034212	YUTMQMNAVHTHQS-KKUQBAQOSA-N	494.392	6.042	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2	16447438	MQRYESYIXKQEMU-XGCWNURASA-N	468.940	6.426	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1	16731885	OPYBPFWMEIQZJF-UKILVPOCSA-N	461.558	5.132	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@]12C	253498666	JONQQBBGRRVNNS-WWJYLTEASA-N	466.622	5.436	30	50	JKEA	biogenic
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc3c(c2)COC3=O)o1	707258	XTTVWRBIRHFNEK-UHFFFAOYSA-N	472.537	6.017	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1OC	1445927	BHCDBEFQUGWPLB-WINIVTDRSA-N	451.522	6.408	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OCc2ccccc2)c1	2784234	WTKSMNOEGTURED-SANMLTNESA-N	477.626	5.530	30	50	JKEA	
CCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC	2840606	ASQONWYMLGDCSV-GDLZYMKVSA-N	455.554	6.617	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1c[nH]c3ccccc13)N(C(=O)C1CC1)c1ccccc1N2	9272704	TYXBHWAYFSJVLY-JRPXNJEYSA-N	473.576	6.479	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416400	AHEPJMKCWGYVDU-OSPHWJPCSA-N	459.546	5.283	30	50	JKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2	16447614	WWIOONVUFDZZJB-HFJWLAOPSA-N	459.571	6.561	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	18286338	SOIPOQINGZPRQF-MHZLTWQESA-N	497.620	6.429	30	50	JKEA	
Cc1cc(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	19808170	KATHTANNKBKCCD-GDLZYMKVSA-N	492.026	6.233	30	50	JKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1	19912548	NTSJPMLZTDCEKI-OVVQPSECSA-N	483.634	5.224	30	50	JKEA	
CC(C)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1	25762144	JMCGBCLHVPLOPV-GDWCLCACSA-N	455.212	7.060	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547520	RYJSPVRGJMJERI-HFJWLAOPSA-N	458.558	5.888	30	50	JKEA	
C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	33400133	OMUMTLUSLRNCSH-LPSQUVOTSA-N	494.414	5.772	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(Cl)c1Cl	100813052	IXZIVVLYUARLEY-UHFFFAOYSA-N	457.530	9.376	30	50	JKEA	
CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O	135697305	SGTYQWGEVAMVKB-NXCFDTQHSA-N	485.662	5.009	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253501071	WLCHQSHZHFLMJH-VUUJNKCNSA-N	486.693	6.010	30	50	JKEA	biogenic,in-vitro
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O	263585098	FAOVMIIETAXJSV-IDEIYSCTSA-N	496.515	5.470	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1	2860904	GHRKTVVOUIYBGS-OAHLLOKOSA-N	497.418	5.609	30	50	JKEA	
N#Cc1ccccc1COc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)cc1	2935692	RMXUUXNLQJRBTJ-FYJGNVAPSA-N	458.311	5.881	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O	8742240	YYQZYEFQLCUAKQ-SANMLTNESA-N	491.584	5.147	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1	8753425	PHUWDPQDGBLXBV-WXTAPIANSA-N	464.487	6.694	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1	9236082	DLBASOZHTSIVMR-SANMLTNESA-N	468.553	5.548	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(COC)o2)CC1	14884130	VDLZCKOPFHZCIA-UHFFFAOYSA-N	473.042	5.529	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Br)c2)cc1	16294033	BWLAQDIQFLRXMF-QFIPXVFZSA-N	467.363	5.064	30	50	JKEA	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)cc(Br)c1O	16393210	NCILLRZRMPNWCF-OAQYLSRUSA-N	450.332	5.881	30	50	JKEA	
CN1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccsc3)c2C1	19816094	LQOZPXCKIBXALM-UHFFFAOYSA-N	484.444	5.407	30	50	JKEA	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C	245224189	SFEUTIOWNUGQMZ-HOYYBVKNSA-N	468.766	8.596	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12	253610365	HFXIUQXSRMWQMD-CDYYOQDWSA-N	456.755	7.530	30	50	JKEA	
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCCCC2)cc1	1857799442	CNIYNUGWSFJSLT-ZXPTYKNPSA-N	472.057	8.003	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427803	UATFRORLLABSRT-WXTAPIANSA-N	484.577	5.477	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C	2111593	MOXSWKYBYMFKGI-DEOSSOPVSA-N	496.003	5.699	30	50	JKEA	
N#Cc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1	5568050	DXKXAQKVNATVEA-UHFFFAOYSA-N	486.535	6.309	30	50	JKEA	
CCCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1	8445113	PJBRAPMNULBSBF-JPZYQRIQSA-N	496.607	6.405	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc(C)c3)c(Br)c2)SC1=S	16247340	YPXXUZCIHDOEGB-PDGQHHTCSA-N	474.401	5.364	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	20135054	DWUCDGJTDREORI-HXUWFJFHSA-N	465.352	5.053	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	97950762	XGUDXQFPCMDMGE-XMMPIXPASA-N	491.975	8.619	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O	263585211	GIDXONRNPYPOBX-RWFYVVHNSA-N	498.531	5.716	30	50	JKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(Br)ccc1F	717505	AITRKWKKHANSIN-ASSNKEHSSA-N	490.394	5.574	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1003422	DKBIUUGVAZOSRV-PPHZAIPVSA-N	487.943	6.169	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1140763	LZOWUIOBRYZYPC-MZNJEOGPSA-N	468.018	6.249	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	2771771	PBAFUFYCSHJIRB-CRICUBBOSA-N	483.655	5.415	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1	9362754	MKTSPPXARBQAMO-AREMUKBSSA-N	487.552	5.411	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	13153327	PHMQXJYTWWJABT-QHCPKHFHSA-N	460.917	5.053	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC	36047514	UPKUJPCIYRQYEF-PMZDYUJOSA-N	475.585	5.407	30	50	JKEA	
Cn1c(=O)cc(-c2cccc(C#CC(C)(C)O)c2)c2cc(C(=O)c3ccc(Cl)cc3)ccc21	44126751	PAJZYJWFLQUOSA-UHFFFAOYSA-N	455.941	5.212	30	50	JKEA	
CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC	95811657	KCNIYOMOUYURBQ-UHFFFAOYSA-N	458.680	6.387	30	50	JKEA	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@H]12)[C@@H]1C(=O)C(Cl)=CC(=O)[C@@H]41	245339184	RBMXOEUCEBPGAY-RPHSFPDZSA-N	459.026	5.491	30	50	JKEA	biogenic
CCCCCCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)Cn2c1nc1ccccc12	1848442631	CMLGMBAFEIVKRI-LJQANCHMSA-N	467.013	6.042	30	50	JKEA	
C=C(C)CNC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1	2325826535	FFJUTLNAZCVRCC-MUUNZHRXSA-N	479.709	5.567	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(Cl)cc2)cc1	861413	LMYNVZKFTONLFH-IBVKSMDESA-N	480.004	5.909	30	50	JKEA	
CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1	1111516	KXNKUPGXISENMQ-UHFFFAOYSA-N	495.564	6.087	30	50	JKEA	aggregator
O=S(=O)(c1ccc(/N=C/C=C/c2ccccc2)cc1)c1ccc(/N=C/C=C/c2ccccc2)cc1	2164221	ZWGKBUDLJLCNEH-GXTDLMGOSA-N	476.601	7.351	30	50	JKEA	
C=C(C)C(=O)Nc1ccc2c(c1)c(-c1ccccc1)[n+](CC)c1cc(NC(=O)C(=C)C)ccc21	2569369	UMMNMTSCMHDYFL-UHFFFAOYSA-O	450.562	5.997	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccs1	2771770	PBAFUFYCSHJIRB-NSYGIPOTSA-N	483.655	5.415	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1c[nH]c2ccccc12	18322584	SMLFIUCOHLDJME-MUUNZHRXSA-N	461.565	6.625	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	19880559	NGHNNCLUXBGQGW-BTYSJIOQSA-N	479.576	5.800	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	27547672	GJXDKUJFKIJQNR-RBTNQOKQSA-N	498.623	6.548	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C	254566310	JBNKMIVUWXRCOY-SWHUNWKLSA-N	484.765	8.119	30	50	JKEA	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)ccc1O	1240562	UFRQWMYMZYMJAY-MUUNZHRXSA-N	482.580	6.248	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(C)c(C)c3)c2c1=O	1896085	ZEHRQDAWBOTCQZ-UHFFFAOYSA-N	479.602	5.798	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	2300177	WBOOBEXHZJACMM-JWGURIENSA-N	461.612	5.715	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Cl	2853467	IPFATAODVGOHRD-UHFFFAOYSA-N	470.023	5.327	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1	8606782	PGQGSBOZHNECOL-UHFFFAOYSA-N	460.555	5.299	30	50	JKEA	
C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1sc2ccccc2c1Cl	8722781	NILQAGJVVHZKTH-MRXNPFEDSA-N	469.097	5.164	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccs2)nc1C	8779270	BCQYEAOLEDGQDS-INIZCTEOSA-N	488.974	5.126	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	8846461	FXDNKLHIETWYKC-HSZRJFAPSA-N	492.369	5.939	30	50	JKEA	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	9861356	YZXCDKFJMSXGIH-MHZLTWQESA-N	454.526	5.525	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013596	NXVCENMSPRGOID-RBISFHTESA-N	466.556	6.134	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3nccnc3c2)CC1	12279837	UZZAJHWFUQIAGE-UHFFFAOYSA-N	491.064	5.733	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	22064411	XPCXMXPLAJHIMF-IQGLISFBSA-N	484.423	6.554	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(OC)c1	718134	IJKOFADPWMNLLG-YKGWIAGDSA-N	466.581	6.314	30	50	JKEA	
C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(F)cc1	1127269	IFJMYEIUJGELFI-UHFFFAOYSA-N	487.571	5.843	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F	1157941	RTMUXGWGYVVBND-UHFFFAOYSA-N	496.962	6.585	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427804	UATFRORLLABSRT-DWXRJYCRSA-N	484.577	5.477	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	9176595	YUFKYTIAMTZIDN-OAQYLSRUSA-N	498.413	5.405	30	50	JKEA	
C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc2cc(Cl)ccc2o1	9263786	PWXBUSGDHUIKAL-UHFFFAOYSA-N	482.993	6.050	30	50	JKEA	
C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)NC2=O)c(OC)c1	13943925	ANDLTZBVYSWODD-ODLFYWEKSA-N	496.437	5.677	30	50	JKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc(OC)c1OC	18106913	HRVLEZPULQITFY-QUGAMOGWSA-N	457.530	5.087	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	19938557	OWBQYRSXAHYYNC-HXUWFJFHSA-N	491.813	5.023	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	35973762	MXVLQFLCMMMBMC-CFESPSLPSA-N	459.586	5.789	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1	100167159	OKXXONGMBKTKEL-QVIHXGFCSA-N	453.667	8.479	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1	239433957	YULXTJZGDHMSME-UOOXCUFBSA-N	460.578	5.935	30	50	JKEA	
C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2C)n1)c1ccccc1	825236166	FQPGYOZIQHLLEL-OCSSWDANSA-N	454.494	5.412	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@H]3c2cccc(F)c2)cc1	986549	LRDZHUMZLFWVCR-PBBNMVCDSA-N	484.571	6.391	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccccc1Cl	2542955	NXVLZSSWCHFCSB-RWPZCVJISA-N	494.403	6.686	30	50	JKEA	
Cc1ccc(COc2cccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c2)cc1	2999486	GSELXVUNUCPKQW-UHFFFAOYSA-N	470.609	6.974	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2OC)cc1	4132985	TWVVTFDTUWOAMN-XDBZFTIUSA-N	456.542	5.692	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2	9861088	SVVHPDWVAMEHJU-VWLOTQADSA-N	460.574	5.337	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2	9983390	JIAOPXFIFWQQFB-QFIPXVFZSA-N	488.625	6.307	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1	19958087	TXKGWLWCPHOBEN-QHCPKHFHSA-N	470.997	5.047	30	50	JKEA	
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)O	101012122	AOIZMBUIGGMWGA-UHFFFAOYSA-O	454.804	9.140	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O	2727222	YCIHPVQQFDYUGI-CLYVBNDRSA-N	499.563	5.116	30	50	JKEA	
C=CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1	2825360	MHFAOFGACKOFSL-UHFFFAOYSA-N	460.599	5.417	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	2844990	NFCUSWWLFUQVKX-WXVAWEFUSA-N	453.538	5.871	30	50	JKEA	
C=CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4	2957612	CXCFDFZQSVYBOA-QGZVFWFLSA-N	464.660	5.583	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	2994304	NXKUSPAWHAJQTR-SBUREZEXSA-N	471.619	5.545	30	50	JKEA	
Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3Cl)C4)c(=O)c2c1	8444230	GTIJUYRURIFXCS-UULLZXFKSA-N	482.967	6.734	30	50	JKEA	biogenic,in-vitro
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	9089033	RNJBIAFCLCRYJK-QFIPXVFZSA-N	479.891	5.439	30	50	JKEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1	9322196	ZDUULZLOFHAOSM-UHFFFAOYSA-N	462.885	5.479	30	50	JKEA	
Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nn12	13644500	IYWWEURHYWQJNB-MRXNPFEDSA-N	487.633	5.083	30	50	JKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16732112	PYCZQXVORGXDPE-AREMUKBSSA-N	488.559	5.877	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	20079536	MEBWCTJZLDGXAK-HHHXNRCGSA-N	492.660	5.512	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	36201118	XTFSXWWPJHVECM-UHFFFAOYSA-N	455.507	5.099	30	50	JKEA	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	71770962	MOQRKBVEMYSZBB-QVSIKBJVSA-N	470.675	6.237	30	50	JKEA	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C	245224190	SFEUTIOWNUGQMZ-PYVVQOIWSA-N	468.766	8.596	30	50	JKEA	biogenic
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253508506	QCXNNNINRUAKEF-PHTVKVTDSA-N	470.657	6.375	30	50	JKEA	
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@H]3C3(C)OCCO3)CC2=O)cc1	257350001	UALRZZHYUMYBIP-KVINIJTKSA-N	478.673	6.680	30	50	JKEA	
O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1	328592447	LBBATMALCODSET-UIOOFZCWSA-N	482.511	5.795	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc1	888088752	PQVOCXSRUAIPHG-MHZLTWQESA-N	485.628	6.767	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	626790	JNYZALMXPWIHOC-SANMLTNESA-N	461.558	5.194	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1132047	LDVUGYYIZARWCZ-WXTAPIANSA-N	463.524	5.812	30	50	JKEA	
C=C(C)CSc1nc2c(c(=O)n1Cc1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2	2181975	PIIPGTDLBHILIF-UHFFFAOYSA-N	472.654	6.393	30	50	JKEA	
C=CCc1ccccc1OCCn1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)c2ccccc21	8818242	RNDZIIHPKWRTOQ-UKHUTJJTSA-N	483.597	5.478	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	16946376	VHFZKOOQMVOTSL-HMILPKGGSA-N	485.515	6.045	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	27547865	SZMSWHZGZRMBAW-QFIPXVFZSA-N	488.937	6.602	30	50	JKEA	
CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O	44417494	AIKYCZDMJFKXLS-UHFFFAOYSA-N	490.725	9.011	30	50	JKEA	in-vivo
Cc1c(Cc2ccccc2)c(N2CCN(C/C=C/c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	52538832	JVHSGPMJFIPQSP-XNTDXEJSSA-N	497.646	6.094	30	50	JKEA	
Brc1ccc(CN/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1	220979427	NVMPDVCWIOINNW-AFUMVMLFSA-N	474.196	5.914	30	50	JKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(\c3ccccc3)N3CCc4ccccc4C3)s2)cc1	2050024984	LTIXRQWCJUVETB-RIHQVDFKSA-N	489.619	7.753	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(F)cc1)[C@H]2c1cccs1	857612	SOEJNSCNNDTEER-SANMLTNESA-N	460.574	6.273	30	50	JKEA	
Cc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c(C)c1	4583730	JUOAABKWNDKMSL-QQTULTPQSA-N	475.312	5.231	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(C(F)(F)F)cc1	18116209	JPMTYYYQQDFFJS-AREMUKBSSA-N	490.525	7.162	30	50	JKEA	
C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)c2ccccc2Cl)c1	20572669	VXPAGZZNMDALHX-ZMFRSBBQSA-N	496.803	5.602	30	50	JKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533455	KWAQHRNDGOWNGW-AQDTXAMBSA-N	488.672	5.045	30	50	JKEA	biogenic
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4ccc(Br)cc4c3)n2)cc1OC	2325866130	BAVBBMWOSKFOEH-IBGZPJMESA-N	493.382	6.233	30	50	JKEA	
CCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CC)[C@H]2c1ccc(OC)cc1	681809	ATPUWYIQMHFFMZ-BGOLNKOXSA-N	496.607	6.405	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC	1152007	DGBNRVDBPSDMMN-PPHZAIPVSA-N	491.584	5.026	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	1204494	XWGUQDPBSHLKEI-DCFHFQCYSA-N	492.015	6.196	30	50	JKEA	
CCCCc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2112143	NZXJWPRTHIFDBB-UHFFFAOYSA-N	491.616	7.998	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccco1	2438059	BGXGIIANUMAXGA-UHFFFAOYSA-N	460.515	5.363	30	50	JKEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2852882	MKALHEOKIOVBIA-UHFFFAOYSA-N	482.915	5.446	30	50	JKEA	
N#C[C@@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	4546665	QLJGJHHHITWYMK-YADHBBJMSA-N	473.197	7.420	30	50	JKEA	
Cc1ccsc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CC(C)(C)C2	12463222	SHEFNTZMJXUJOX-GOSISDBHSA-N	478.683	6.812	30	50	JKEA	
CCOc1cc(/C=N/Nc2ccc(C)cc2)c(Br)c(Br)c1OC(C)C	15930853	BPCRNHFGGYPOLK-SSDVNMTOSA-N	470.205	6.152	30	50	JKEA	
C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1	101123571	ZLERBNIWJITWCA-BYYHNAKLSA-N	471.630	6.019	30	50	JKEA	
Cn1cc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c2ccccc21	253623869	ROQQCFZQKZXXGH-HMHIXTCJSA-N	488.499	5.489	30	50	JKEA	
FC(F)(F)[C@H]1C[C@H](C(F)(F)F)CN(/C(=N/c2ccccc2Cl)SCc2ccccc2)C1	263640121	YJBXCHMFQGLDPF-IJFGIMCRSA-N	480.905	7.324	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2993820	WCFPBVNFEKVFMF-QYBDOPJKSA-N	491.634	5.793	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	8415341	JPVWXBYZRAUTQP-OAQYLSRUSA-N	455.327	5.195	30	50	JKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)cc1	8454424	ORXXIQOYLFEABT-WVFSVQOHSA-N	450.604	6.494	30	50	JKEA	
C#CCOc1c(Cl)cc(/C=C2\SC(Nc3ccc(Cl)c(C(=O)O)c3)=NC2=O)cc1OCC	15799562	RQHNFQFVYIZYKV-ZDLGFXPLSA-N	491.352	5.185	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Cl)c2)cc1	16729407	VQAGIBGGDJWFMP-HXUWFJFHSA-N	483.977	5.462	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97976984	UBEUHVSJWLTWKV-QFIPXVFZSA-N	463.921	7.921	30	50	JKEA	
Cc1cc(C(C)(C)C)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C)c2O)c1O	147576471	DSMXKMPGYURPLQ-KVTKVSAMSA-N	462.678	7.159	30	50	JKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1OC	217776076	ARHPMVWHWIJASG-YICJJFKUSA-N	498.531	5.716	30	50	JKEA	biogenic
Cc1ccc([C@H](CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1	230009805	AVLGIVLUSURHOE-VILFDAGISA-N	463.618	5.227	30	50	JKEA	biogenic
N#CC1(C#N)[C@H](c2ccccc2)C[C@](O)(C(F)(F)F)[C@H](C(=O)C(F)(F)F)[C@H]1c1ccccc1	250815289	OFYBRSREMVRCFU-TWFHAPMSSA-N	466.381	5.032	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253534541	QCXNNNINRUAKEF-KPFNDMFUSA-N	470.657	6.375	30	50	JKEA	
O=C(OCC#Cc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1	1776002927	MTMGESYLXZNOBZ-LOSJGSFVSA-N	485.381	5.129	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	1857524669	KESBUZBXJMXUNA-XJJCHPSSSA-N	495.704	5.785	30	50	JKEA	
COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	883364	KICJLEDQASEMSF-WRHNGFHOSA-N	456.542	5.692	30	50	JKEA	
CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4065155	ORNLUXKJFDLMNT-HMILPKGGSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2	16346339	XOANOLMARMISCQ-QGZVFWFLSA-N	474.424	5.235	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	18265651	QRFXZPVMQWAOJM-HHHXNRCGSA-N	485.540	6.408	30	50	JKEA	
CC(C)(C)c1ccc2c(-c3cccc(/C=N\O)c3)c3ccccc3c(-c3cccc(/C=N/O)c3)c2c1	25694621	LQVZCSWFTOFUAN-SMVCDFMASA-N	472.588	8.241	30	50	JKEA	
COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccccc4)C3=O)n2)cc1	100543961	FPYIQNNXGKJLSB-WEMUOSSPSA-N	453.527	5.038	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)OC1(CCCCC1)CC3=O	217966105	AOLIKKPEJZFTQC-FQEVSTJZSA-N	462.542	5.759	30	50	JKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccs1	252693857	GHNHRYJACXZOME-WUIGYTNCSA-N	483.674	5.588	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1	707916	JKGFWLWSFRXFOO-FNZWTVRRSA-N	463.549	5.395	30	50	JKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	709523	DLADOAYNOOCYAW-MRDQGFSESA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1140717	OAYBPCOHNBKSAV-UPCLLVRISA-N	453.629	6.047	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccc(F)cc1	1431990	CWBDVIIWVCGETH-IBGZPJMESA-N	462.590	6.191	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1	2544487	PSHSVPMZDDAOSO-OGLMXYFKSA-N	469.566	5.697	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757908	REWDVTGENHXHJC-JIPXPUAJSA-N	476.016	6.578	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1	4635746	FIPOYEIFKZLLTG-JOCHJYFZSA-N	474.910	6.274	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	19832198	IIKWPVBIIQPWRD-CLOONOSVSA-N	476.529	5.005	30	50	JKEA	
CCCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	1772492988	KIXWKGKZSPFKJN-WBOGEXKISA-N	467.718	5.210	30	50	JKEA	
O=C(NC1CCC2(CC1)CCN(C(=O)C[C@@H]1CC[C@H]3C[C@H]3C1)C2)c1ccc(C#CC2CC2)cc1	1875338466	YSSWXJNQRCWAQX-MOCFIHQRSA-N	458.646	5.166	30	50	JKEA	
Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccncc4)[C@@H]3c3ccc(F)cc3)sc2c1	1112892	KBMWPYSDLYDHAV-NRFANRHFSA-N	459.502	5.230	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(-c2ccccc2)cc1	1148902	MRUZRVBJEPZNKI-RLWLMLJZSA-N	455.579	5.950	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)sc2c1CCCCC2	1430172	PRFHWXKRLPEXFW-GOSISDBHSA-N	484.543	6.435	30	50	JKEA	
C#CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2	2168813	POSYSUCIBOOVLP-UHFFFAOYSA-N	496.445	5.777	30	50	JKEA	
O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O	2267477	IIIWGDPWSBBZQO-OICHLTCNSA-N	476.355	5.580	30	50	JKEA	
COc1ccc(-c2cc(C3CC3)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1	2350846	RCWLGZQBGRRKIM-UHFFFAOYSA-N	479.399	6.244	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1	2758786	WLMYQHLJEJRMEJ-XDHUDOTRSA-N	467.587	5.080	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccccc3)c(Cl)c2)SC1=S	2993977	SQLWNYVKKIHHPN-AQTBWJFISA-N	466.411	5.838	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	8415209	FVMXPUJLVRCDOH-HSZRJFAPSA-N	498.501	5.677	30	50	JKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)c1cccs1	8809578	ZHTAEUNRDGMTHI-UHFFFAOYSA-N	453.013	7.039	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	9435011	RDROELCEGZTAGT-SANMLTNESA-N	475.585	5.441	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2Cl)cc1OC	13568686	VHBXTIOKRDWOSA-WMLDXEAASA-N	460.357	5.405	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1	18286775	MLASCQDFELZPIC-PZGXJGMVSA-N	465.597	6.300	30	50	JKEA	
N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1	220641923	PSOJDGBGVBEYJX-UHFFFAOYSA-N	470.524	5.226	30	50	JKEA	in-vitro
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N(C)C	894910	OCIFZBRXMKCAFM-UHFFFAOYSA-N	467.562	5.156	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1426930	NLAHVCONVHWDLH-IZHWHUGBSA-N	464.587	5.949	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc(Br)ccc1F)Nc1ccccc1N2	4082917	GPIAWUMRTMLNLL-CPJLOUKISA-N	463.350	6.568	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O	6378643	VDGSQDPZCKFIDF-JLPGSUDCSA-N	488.609	5.955	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O	6378683	VIUYTRKALLDGEL-JLPGSUDCSA-N	489.568	6.257	30	50	JKEA	
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1	8444147	OOEVXDPMQUDHKH-UHFFFAOYSA-N	471.597	6.291	30	50	JKEA	biogenic,in-vitro
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)cc1	12217817	PGCRQRWOZDRQJV-MUUNZHRXSA-N	484.684	5.039	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@H]1C=NN=C1c1ccc(Br)cc1	20562638	XUCDMVMMMLFROL-MRXNPFEDSA-N	495.417	5.787	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N\CC1CCC(C/N=C\c2cc(Cl)cc(Cl)c2O)CC1	104131927	LUEKGUVMWBEBTM-VWKHANEISA-N	488.242	7.056	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccc(Cl)cc2)c2nc3ccccc3nc12	1875287520	MWMHPXJIBIMTKW-UHFFFAOYSA-N	486.362	6.258	30	50	JKEA	
CC(C)(C)c1ccc(CSc2nsc(SCc3ccc(C(C)(C)C)cc3)c2C#N)cc1	2190305	KMFCRNFGXPULRL-UHFFFAOYSA-N	466.741	8.194	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1	2775857	URKCDUIUQVZMJP-NBGIEHNGSA-N	465.590	5.484	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccc(C)cc2c1=O	9805128	GRNOOQWONBBKLI-CPJLOUKISA-N	489.955	5.289	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	16730335	MKOFKARXCVHOTG-FQEVSTJZSA-N	494.544	5.031	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770163	UJNVOARVEZIRFW-FYBSXPHGSA-N	492.619	5.858	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc([N+](=O)[O-])c1O	19794798	DMMXWKBYJTVHEB-QUGAMOGWSA-N	471.513	5.679	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97950892	OEXQFFNMXMLVGY-OAQYLSRUSA-N	494.891	7.520	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc3c(c2c1=O)CCCC3	2263797	BOXDBFOWDVIWRL-UHFFFAOYSA-N	480.442	5.560	30	50	JKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21	2291607	SPDWEYWSHBWDAI-UHFFFAOYSA-N	485.422	6.473	30	50	JKEA	
N#C[C@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	2549051	QLJGJHHHITWYMK-FGZHOGPDSA-N	473.197	7.420	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1F	2881974	IEIILTWOBFYBSJ-UHFFFAOYSA-N	483.313	5.042	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1	4004044	CWPDRQQHHPZCPX-RKOGDMNLSA-N	485.496	5.312	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415450	WXBYEKIDGNAOMG-FQRUVTKNSA-N	453.517	5.221	30	50	JKEA	
Cc1n[nH]c(C)c1/N=C/C1=C(c2ccccc2)S[C@H](c2ccccc2)C(Cc2ccccc2)=C1	12372234	YAYRCLZADGUKLK-NQFKHPPRSA-N	461.634	7.797	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	85507968	ONLMUMPTRGEPCH-UHFFFAOYSA-N	466.835	11.404	30	50	JKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C=C/c2ccccc2)cc1	100010136	IFMDLEXQMACTLP-XAESMMJOSA-N	460.770	9.962	30	50	JKEA	in-vitro
C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Br)cc1)C2=O	1848953750	USYILRBKYRYHRW-GODBVAIMSA-N	455.436	6.335	30	50	JKEA	biogenic
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	848117	SPDHKXRCDRLSDH-QCDSWUKFSA-N	493.603	6.190	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1Cl	1077790	CFBDSNFAAPGBRF-UHFFFAOYSA-N	481.951	5.768	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1202144	BLTQWCYDKFPJBZ-RUZDIDTESA-N	473.370	6.266	30	50	JKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(O)cc2)cc1	2030064	PHJKQEZQCJUGTP-GJBXTBEHSA-N	489.615	7.791	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2	2878593	XLAIRFSSHFYEGT-NRFANRHFSA-N	493.386	6.342	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc1	4794446	YDTKJYCLLPFUKF-HSZRJFAPSA-N	464.606	5.759	30	50	JKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nc3ccccc3s2)cs1	12417462	IHMNWROGEAQZJI-IBGZPJMESA-N	484.624	5.114	30	50	JKEA	
C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	16267737	SYFFOWJWCBQTEE-BOPFTXTBSA-N	462.390	5.298	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	16701289	GJTIFFGZAIVFIR-JOCHJYFZSA-N	489.399	5.007	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20322545	WULMMTRKDDXFQQ-NGOKVRLYSA-N	467.565	6.280	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	100871486	LIQXXQLMGBFQEH-NKFKGCMQSA-N	461.656	6.711	30	50	JKEA	
Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1cccc(Cl)c1Cl	253429918	VCUOTUSSHQOIIX-JLHYYAGUSA-N	452.768	8.067	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781611	AQXDLQFNWJGQEU-BCHFMIIMSA-N	473.569	5.992	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	1231730	JNDCVYXFABNBQG-UHFFFAOYSA-N	486.608	6.674	30	50	JKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c(OC)c1	1429753	NAGDWUUBQBSHGK-HXUWFJFHSA-N	490.625	5.824	30	50	JKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(F)cc2)cc1	2963218	JTTJCIXUEGISKI-CAQRMWTPSA-N	491.606	8.225	30	50	JKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc(OC)c1OC	4003838	LAVDVZBSKFSULU-OQRWROFFSA-N	474.532	5.831	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccccc3C(F)(F)F)C3=C2CCCC3=O)sc2c1CCCCCC2	12375431	XSWHZOGSWBFSSF-SFHVURJKSA-N	498.570	6.825	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1O	13568649	LKHZJYVLNMCAEB-AKJBCIBTSA-N	460.505	5.528	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccco1	17028086	QLULLKBXOCBXAT-DFXYEROKSA-N	484.596	6.769	30	50	JKEA	
COc1ccc(OC)c([C@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1	19890908	PSYKUQJDMPDXNT-JOCHJYFZSA-N	462.575	5.069	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19955258	AJDIJQYZAPMCFC-YIGJPRQDSA-N	484.017	5.485	30	50	JKEA	
COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F	253531313	UYITYRCVDQMGBD-OWFKXIQUSA-N	458.589	7.292	30	50	JKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1	1848442706	GLCUFMGZJPFTQV-QRVIBDJDSA-N	486.476	5.369	30	50	JKEA	
COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC	718035	NSNQQXFSYVUFLB-WVDZOPJMSA-N	490.987	6.345	30	50	JKEA	
N#CC1(C#N)[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	1053262	QLEQIWOQMSMCRB-GPXOXTDOSA-N	471.894	5.902	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	1074672	JYSFLFCDAHZSKZ-RXFWQSSRSA-N	479.020	5.719	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1	2573654	PQSBTEMQENOFCA-OAQYLSRUSA-N	468.956	5.460	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2	2978107	PYVFQLZFEDMYKO-JOCHJYFZSA-N	462.962	6.542	30	50	JKEA	
CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1	4046395	FUIMYFDIAXKASG-UHFFFAOYSA-N	463.562	6.221	30	50	JKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2	4082282	XMTWKOCZPKKSJD-BNHRFMORSA-N	486.571	7.062	30	50	JKEA	
CC(C)[C@@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1	4655160	GBIHOLCMZGAKNG-DNQXCXABSA-N	451.469	6.628	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416337	UGQLTUPKDMUPQO-SSOJOUAXSA-N	476.548	6.027	30	50	JKEA	
CN(C)c1ccc(/C=N/n2c(CCN3c4ccccc4Sc4ccccc43)n[nH]c2=S)cc1	19808740	OPPNIQKHYFHNGA-YZSQISJMSA-N	472.643	5.734	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCS(=O)(=O)c1ccc(Cl)cc1	971466	DSCAWVUHPMYCKU-UHFFFAOYSA-N	482.936	5.858	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc3ccccc3c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1148892	GMDWCMAIYKZRIZ-LVXARBLLSA-N	457.595	6.215	30	50	JKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1	2509421	ZIUCAJTVHJDMCB-AWQFTUOYSA-N	498.200	5.119	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1	2542930	MMTPWRJJOBTSAU-MFKUBSTISA-N	498.402	5.388	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1	4636567	XNRJZROKYGPJGK-JOCHJYFZSA-N	472.532	6.034	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccccc1C(F)(F)F	8416410	ZESFOOITRXHAHG-UHFFFAOYSA-N	487.450	6.450	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCOc3ccc(C)cc3)c(OCC)c2)SC1=S	8872300	GYQDPQSVNRVEHB-CJLVFECKSA-N	455.601	5.239	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	19770191	BELUHBIMHWJRBB-BVZFJXPGSA-N	496.003	5.670	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	19798807	XVJWGPSPKVQMIV-NIYFSFCBSA-N	461.558	5.017	30	50	JKEA	
C=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1	20394946	DAKQLYZFYXJMEA-UHFFFAOYSA-N	498.678	5.290	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl	97950811	SSVRLXJZZWQDAU-JOCHJYFZSA-N	463.921	8.002	30	50	JKEA	
C=CCCO[C@H](C)C(=O)NCCN(Cc1cccc(Cl)c1)C(=O)[C@@H](CCC=C)c1ccccc1	1875295246	VAATXIVQRPXIFL-GJZUVCINSA-N	483.052	5.516	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	709404	WKPWMNRDRWUPQB-WZQKQDCOSA-N	489.915	5.956	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	848072	LNTKNAOVHRVITB-RNWIMVQKSA-N	465.593	6.401	30	50	JKEA	
N#Cc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N	2318473	KGVNFTGFYYIPNJ-UHFFFAOYSA-N	486.581	7.268	30	50	JKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1Br	8846473	YMYQXAWEONPRSG-NRFANRHFSA-N	466.306	5.680	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	8926929	FRJNRLOEFYVGDY-CCLHPLFOSA-N	473.594	5.797	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013686	PDQCYUBZVMOAAQ-UZTOHYMASA-N	453.517	5.221	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	19535919	NTHOJDDTSHWATM-OAQYLSRUSA-N	490.394	5.007	30	50	JKEA	
Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1C	20363220	FISNFUBMLVWDHF-UHFFFAOYSA-N	470.569	5.022	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Br)cc1	137861072	GKOWYWPSKDBJAF-UHFFFAOYSA-N	475.042	6.644	30	50	JKEA	
COc1ccc(-c2oc3ccc(C(=O)/C=C/c4ccc(OC)c(OC)c4)cc3c2CC(=O)O)cc1	1848443321	HGRCZKHIMYAJCR-NYYWCZLTSA-N	472.493	5.649	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)c1ccccc1N2	718087	DAUXWKPLXFVIIO-MMTVBGGISA-N	486.974	6.790	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1175239	WDAZRLNSUPFLLT-HRFSGMKKSA-N	486.974	6.479	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1202427	DXDVEZKIUPAIRZ-IBVKSMDESA-N	472.541	5.442	30	50	JKEA	
CSc1nnc(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CC(C)(C)CC3=O)s1	1422417	VGPKAJOKVWHUQL-LLVKDONJSA-N	468.431	5.731	30	50	JKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1	2213064	IQSRJWLYFOYWJY-UFWORHAWSA-N	468.174	5.029	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2775391	AKISHPAFWCATEC-JIPXPUAJSA-N	459.561	6.063	30	50	JKEA	
C=CCn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccc([N+](=O)[O-])cc1	2835369	CMACPRNJOOXVQE-UHFFFAOYSA-N	473.558	5.305	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	6473923	DBKGBOJNKQGJII-CJAUYULYSA-N	450.460	6.565	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19762409	ZHHJIELRLNMQFU-RXFWQSSRSA-N	477.004	5.973	30	50	JKEA	
Cc1ccccc1NC(=O)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CC[C@H](C)C2	20418863	JJHYPFYUTALVKW-JNIZBEHLSA-N	494.660	7.763	30	50	JKEA	
CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)nnc1-c1csc(C)c1	20568491	FMMVOUZNDYPSSK-OAHLLOKOSA-N	485.704	5.904	30	50	JKEA	
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@H]2C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O	100014614	JPZOVUTUYMWIOY-JNPKELFRSA-N	468.678	7.263	30	50	JKEA	in-vitro
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	253501986	SLJTWDNVZKIDAU-UDEUNUSUSA-N	454.695	7.298	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(OC)c(OC)c2)cc1	1102336	BFJDXMNAVYJYFK-KCEHZKJRSA-N	491.587	6.933	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)N2	1135844	VCMOOWQMOWGFNG-UHFFFAOYSA-N	477.944	5.318	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1	1177805	XSQIEHXWDNLRBT-HSZRJFAPSA-N	470.491	5.711	30	50	JKEA	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1	9483292	PEWPOTWXRKYULJ-LJAQVGFWSA-N	487.644	5.761	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013716	AVWSGCBPJOLNJH-HSZRJFAPSA-N	450.579	5.790	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc3ncccc23)CC1	15009188	BPALIAINKZZAGY-UHFFFAOYSA-N	490.076	6.338	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	19761960	YTUDVERPOMYTCB-FQRUVTKNSA-N	480.004	5.909	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1	19781852	WCKGEGVWNDIWPW-SANMLTNESA-N	483.564	5.183	30	50	JKEA	biogenic
CCCCCCCCCCCCCCCCCCSCCNC(=O)c1cc([N+](=O)[O-])ccc1O	33354677	XFJGJDLLQMPMOQ-UHFFFAOYSA-N	494.742	8.025	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12	35973831	IJRRXWWZKHJGHW-VNHZXFAYSA-N	465.593	6.543	30	50	JKEA	
FC(F)(F)c1cc(N=C/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	245240518	YRUIBEKLLDGFKP-ZZUAOQGWSA-N	494.279	8.090	30	50	JKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	1097616	SDUCGNJMNAKSTA-URAOTHONSA-N	496.563	5.461	30	50	JKEA	
Cc1ccc(C(=O)C2=C(N)N(c3cccnc3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2F)cc1	1131565	RIOAJRCSJBRHIG-DEOSSOPVSA-N	453.517	5.193	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	1202393	QNJXZXJZTATTCA-HSZRJFAPSA-N	472.368	5.713	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)nc(SCn3cc(Br)cn3)c2C#N)cc1	2784995	CHBYFYFPNVRZBP-UHFFFAOYSA-N	469.286	5.356	30	50	JKEA	
CCOc1ccc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)cc1OCC	2865421	VFUXQNWYZLKKOA-OAQYLSRUSA-N	483.395	7.007	30	50	JKEA	
Clc1ccc(Cl)c(-c2nc3cc(/N=C/C=C/c4ccc(Br)cc4)ccc3o2)c1	2952173	PKBSCCQXYHDGPM-ZOMGDLOTSA-N	472.169	7.980	30	50	JKEA	
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc([C@@H](C)CC)cc1	2960057	NJSMLPRRYJIMSD-MAFAOTQISA-N	487.398	5.293	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4067608	YHXXEMIEICJDJD-UQBPGWFLSA-N	465.977	5.663	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(OCc3ccccc3)c2)C1=O	6489663	CZUJTRJRSBROFO-KQWNVCNZSA-N	491.996	6.463	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCc1ccc(Cl)c(Cl)c1	8809582	HUIMBRJQWMUSDR-UHFFFAOYSA-N	471.409	8.087	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1	9212396	JFACETXYABVHFD-SGJMPPRQSA-N	464.646	6.786	30	50	JKEA	biogenic,in-vitro
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O	9721116	BAGBLVKESCNQMZ-RGEXLXHISA-N	452.532	5.436	30	50	JKEA	
C=C(C)CN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2	12150321	CHTNYNVYWJRQLM-HSZRJFAPSA-N	485.074	6.289	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2Cl)cc1OC	13568688	VHBXTIOKRDWOSA-YOEHRIQHSA-N	460.357	5.405	30	50	JKEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)CC1	14742381	QOFNSUJORBQKOX-MUUNZHRXSA-N	498.671	5.226	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	16285863	ZIQFCJXGQZSXPW-HOYKHHGWSA-N	450.604	5.129	30	50	JKEA	
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1	137645594	TWFMEZWEOBBCSZ-ISJGIBHGSA-N	483.593	5.167	30	50	JKEA	
Cc1cc(C)c(N=C2S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc2)c(C)c1	252444381	OACMRXHPHOWZKA-XMMPIXPASA-N	469.532	6.978	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1OC	812909	NKQSOOLNQUGKHI-KWMCUTETSA-N	486.568	5.701	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1	1022848	AWXJYZWFGCBTLC-UHFFFAOYSA-N	487.450	6.450	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9301898	VVWRZZQTWSWJGF-FQEVSTJZSA-N	468.387	5.397	30	50	JKEA	
O=C1C2=CC=CC3=C(Sc4ccc5c6c(cccc46)C(=O)c4ccccc4-5)C=C[C@H](c4ccccc41)[C@@H]23	25694572	WRCHMDSATPYOKY-ROTAYESASA-N	492.599	8.060	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1	100082016	AGCWNVFSUWACRE-VHEBQXMUSA-N	492.748	10.439	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCCOC)cc1	101015791	VJGFTGRBVWVEDL-UHFFFAOYSA-N	462.671	7.309	30	50	JKEA	
C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC4(N=N4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	257355251	ZJMZIZZWLLQHJO-SFBRCPPXSA-N	482.709	6.541	30	50	JKEA	
FC(F)(F)c1cc(Cl)c2c(/C=N/OCc3ccc(Cl)cc3)nc(-c3ccccc3)n2c1	263639851	LYRUHJDCWHKMQN-IPBVOBEMSA-N	464.274	6.878	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O	1168197	AVZRCILQGOVJDE-XBBWARJSSA-N	498.535	5.329	30	50	JKEA	
COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1429657	MOZFGNQKOJRDBF-LJQANCHMSA-N	460.599	5.671	30	50	JKEA	
COc1cc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3nc4ccccc4n32)cc(OC)c1OC	9546486	VINMXYYPNAXLHL-VKGTZQKMSA-N	495.579	5.786	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	12428379	DSXDNORUXCGWQJ-MRXNPFEDSA-N	483.008	6.599	30	50	JKEA	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccccc2)C2=C1CCCC2=O	16266598	CHUDKHLTVKTVPW-UHFFFAOYSA-N	491.971	5.417	30	50	JKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OCc3ccccc3)c2)c1	17015941	YGUCHPFPHNQYOL-WGOQTCKBSA-N	460.559	5.476	30	50	JKEA	
CC(C)c1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	19682072	TTZCJUIDKMUVMP-UHFFFAOYSA-N	485.635	6.394	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	19798809	XVJWGPSPKVQMIV-BCHFMIIMSA-N	461.558	5.017	30	50	JKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12	204169367	GGYOQFAMINOJBE-HRHSIRHXSA-N	452.620	5.194	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	245240555	QCXNNNINRUAKEF-AFCGIJHISA-N	470.657	6.375	30	50	JKEA	
C[C@]1(c2ccc(C#Cc3ccccc3)o2)Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1	252506947	WDNVNTVAAIOQQQ-YTTGMZPUSA-N	467.568	7.286	30	50	JKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	252517732	QABLZIUPUILGKC-HGZJAUOXSA-N	494.676	5.137	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]12C	257349783	RDNPJRPSJKHSGO-CPNGCMANSA-N	480.755	6.440	30	50	JKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC	263586298	SKIVAHYWMZJGSO-JOCHJYFZSA-N	452.554	6.127	30	50	JKEA	biogenic
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857741731	QCXNNNINRUAKEF-QDQPXKQRSA-N	470.657	6.375	30	50	JKEA	
C=CCn1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nnc1-c1cccc(Br)c1	1065612	HWWXPDCLISHZCA-UHFFFAOYSA-N	461.341	5.103	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1202354	LOFTYZRHDQKATO-FNZWTVRRSA-N	472.541	5.442	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2C)SC1=S	2370630	GPOCDPWLIODUHP-KQWNVCNZSA-N	475.639	6.024	30	50	JKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccccc1	2544483	HRVSQZJAAFXALA-ZMOGYAJESA-N	488.794	5.642	30	50	JKEA	
O=C(C[n+]1c(-c2ccc(Cl)c(Cl)c2)cn2c1CCC2)c1ccc(Br)cc1	2597809	QZPRJVFZHAMXLF-UHFFFAOYSA-N	451.171	5.341	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12	2758336	OSYCOFVSIRMMKT-ZDNACQEKSA-N	495.619	6.552	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O	6378644	ACRHHXXLBKTPJW-JLPGSUDCSA-N	488.609	5.955	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	19203131	MPDGHEJMBKOTSU-YKLVYJNSSA-N	470.694	6.413	30	50	JKEA	endogenous,world
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(SC)cc3)CC(=O)O4)C2=O)c1OC	218021810	OYOSPODQHAJEKW-CVHFWEDTSA-N	474.534	5.483	30	50	JKEA	biogenic
COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F	1857525246	UYITYRCVDQMGBD-IMDQSXQUSA-N	458.589	7.292	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	657440	ODRAULYXZBIYFT-UHFFFAOYSA-N	488.422	5.479	30	50	JKEA	
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc1	709603	NIVRUGCPUFLHMO-MYUZEXMDSA-N	456.567	6.117	30	50	JKEA	
C=CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O	1803382	LDRNIJNRKGSTJF-UHFFFAOYSA-N	482.030	5.373	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	2820105	VFZJZSMCCIHGTG-HSZRJFAPSA-N	471.475	5.296	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1	2844359	XUUHUZHEKIAJOS-CCLHPLFOSA-N	483.520	5.113	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	2844998	JCOWTPNZQQDCGX-MZNJEOGPSA-N	498.392	5.901	30	50	JKEA	
O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Br)cc1	2992117	QMDOKJQVNRCIQU-UHFFFAOYSA-N	474.170	5.999	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccs1	8846654	CJNDZWYVXKAJGG-DNOBIOAJSA-N	460.599	6.822	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2cccs2)cc1OC	9272605	GFMHZQBTMCSUNZ-VMPITWQZSA-N	473.344	5.643	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	9861148	MWQJXHIHAYVYEO-NRFANRHFSA-N	456.373	5.631	30	50	JKEA	
C/C(=N/OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1cccs1	12342943	BVNQHNLEDZFLPC-LQNQUEJISA-N	465.538	6.207	30	50	JKEA	
C=C(C)CN(CC)C(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1	12455380	SAYGRAMLDHGBJL-OAQYLSRUSA-N	464.606	5.118	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)nnc1-c1ccccc1C	16392837	CBDCVBAHONEORK-UHFFFAOYSA-N	485.009	5.389	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C=N/Nc2ccccc2)cc1OC	102313426	DZIYBPPDAZQKBR-GKPLWNPISA-N	466.710	9.001	30	50	JKEA	
C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253590233	SLJTWDNVZKIDAU-KCFSLYABSA-N	454.695	7.298	30	50	JKEA	
CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@@H]([C@@H]2CCCSC2)CC1=O	256068885	KRQUFUKTQHISJB-RCCFBDPRSA-N	466.043	6.214	30	50	JKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	261490708	SWKQXKCKMLECFJ-HSISHNPLSA-N	456.755	8.391	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1	632765	OIHLPEJCKIOBBO-RUZDIDTESA-N	466.493	5.554	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	853719	ZLGFRQDQXPSRLJ-RBTNQOKQSA-N	487.596	5.638	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1	2834464	SWYKVESLABFPSL-SANMLTNESA-N	499.563	5.019	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(Cl)cccc2Cl)cc1	4080518	XHVLEHMTUKFUMG-YHAMSUFESA-N	465.380	6.982	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C	4655149	UGMQOYZVOPASJF-OXUZYLMNSA-N	470.738	7.790	30	50	JKEA	in-vitro
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(N(CC)CC)cc1	8974502	BQSXGDPSOUSNLX-IIMAJNMQSA-N	483.612	6.436	30	50	JKEA	
C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl	12379129	GTOBBNNPAHIMOZ-UHFFFAOYSA-N	483.424	6.246	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	17887393	JXEBBXLDZNCJQQ-OAQYLSRUSA-N	470.400	5.940	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1	253394398	ACJZIPGOORNNMH-AREMUKBSSA-N	496.603	7.640	30	50	JKEA	biogenic
COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	1177860	XLVGVSVMSMGJRS-NGOKVRLYSA-N	498.554	5.540	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	1461134	FMJFAZQGUYXUIC-NGPCSCBUSA-N	487.596	5.308	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1	2758194	QKYBTVQKLHFLMM-IDISGSTGSA-N	475.585	5.409	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	2849369	KLXDBTYZPUDLHB-QFIPXVFZSA-N	498.052	5.284	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	16426702	RXRYAOOHVJUQOQ-JBEBIEQOSA-N	477.542	5.740	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(OC)ccc2OCCOc2ccccc2Cl)SC1=S	22358366	RHUUJIOZKPEIEZ-ZHZULCJRSA-N	461.992	5.194	30	50	JKEA	
CC(C)CCC[C@H](C)CCOc1cc(CC#N)c(OCC[C@H](C)CCCC(C)C)cc1CC#N	25758588	KGJJVMVPAVTWCT-WMPKNSHKSA-N	468.726	8.281	30	50	JKEA	
CC(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169795619	MPSXQENHAQHCJT-UHFFFAOYSA-N	462.246	6.239	30	50	JKEA	
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H](C5(C)OCCO5)CC[C@H]43)CC2=O)cc1	257350002	UALRZZHYUMYBIP-LJWGSOLSSA-N	478.673	6.680	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	8414000	ICIXDNZMXFFNDM-MHZLTWQESA-N	465.553	5.789	30	50	JKEA	
CCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2	8444068	WIJPZTBAKJNEFB-WRONEBCDSA-N	454.570	6.464	30	50	JKEA	
O=C(O)c1cc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)ccc1Cl	13341513	FAXXFIOVHFSKRF-ZVBGSRNCSA-N	464.659	5.415	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(OCC(C)C)cc1	14087452	KLJAZCRSTHAQFQ-UHFFFAOYSA-N	471.026	5.859	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	16293850	UCUQRCSFHUKVTB-KDYSTLNUSA-N	498.535	5.601	30	50	JKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc(OC)c1OC	18106905	HRVLEZPULQITFY-MRDQGFSESA-N	457.530	5.087	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1OC	20322860	SCNHEDRIYNOEPR-CRICUBBOSA-N	477.557	5.144	30	50	JKEA	
COc1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1	32123379	UEGWWAXYKHZZMD-TWUOJQIPSA-N	472.360	6.295	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	85944169	FTAZUSOOMASJJH-RBISFHTESA-N	471.597	5.933	30	50	JKEA	
F[C@H](OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95681758	PYSYKOPZHYNYSZ-HDEYOGFKSA-N	452.060	5.489	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCC2	883865	GERSQQNOEHVXMT-UHFFFAOYSA-N	460.506	5.315	30	50	JKEA	aggregator
CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1ccccc1F	916030	GGRNBWWCBWGBMC-UHFFFAOYSA-N	489.587	6.237	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1	1129923	TUPBOUDSVWWTOV-UPCLLVRISA-N	451.950	5.780	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccnc1	1250954	UPQBSBFYOVKHQX-ZTOMLWHTSA-N	465.597	6.300	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2059504	BNSRQJJDJVKWHB-KOSHJBKYSA-N	470.396	6.307	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2779783	XOYZLAXRYTWLIB-NBGIEHNGSA-N	492.597	5.253	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccccc1I	2840501	WOZGPFGZZXPVIX-QHCPKHFHSA-N	480.349	6.149	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2	2878342	VUCGRVFJUOFNES-DEOSSOPVSA-N	454.555	5.899	30	50	JKEA	
CC(C)(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2Br)C=C(C(C)(C)C)C1=O	3203209	LCLZYGHHFCXBEZ-UHFFFAOYSA-N	463.328	5.398	30	50	JKEA	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3977870	MPDGHEJMBKOTSU-PFWSSHNFSA-N	470.694	6.413	30	50	JKEA	biogenic,in-vivo
CCCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	8916492	SUJHQGFWYVAJHG-HHHXNRCGSA-N	491.584	5.074	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9246908	GFZAFDXZORLWKJ-PZGXJGMVSA-N	460.533	6.490	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)cc2O)CC1	12207361	JWKSWPWPNRWQFH-UHFFFAOYSA-N	485.053	5.504	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1	12385068	RQGYLJXDHNPZEM-OTGIWPJISA-N	468.553	5.497	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1OC	16400873	RMRLJYPNAJLLGK-UHFFFAOYSA-N	487.503	5.065	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br	19762110	BIBYABZCDDPSRZ-GIIVHJRKSA-N	494.429	6.152	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1[C@H](C)Oc1cc(C)cc(C)c1	20345434	MAMMLMMZLZRYCG-INIZCTEOSA-N	457.987	5.000	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCCCC1)c1ccc(Cl)cc1	25782337	ADKGMZIIACXNMV-JVWAILMASA-N	466.006	5.843	30	50	JKEA	
Cc1ccc(Cl)c(C(=O)Nc2c(C#N)c3nc4ccccc4nc3n2CCc2ccccc2)c1	1875368834	AMDOEJIVENZCSZ-UHFFFAOYSA-N	465.944	5.913	30	50	JKEA	
CC(C)(C)c1ccc(/C(O)=N/c2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1	669324	YLAVUUNGVSZQNA-UHFFFAOYSA-N	460.559	5.364	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC	720705	QBFAMPIUGRFWST-OWJWWREXSA-N	462.571	5.753	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1	909271	ALRWVJBHLDSTHQ-JIPXPUAJSA-N	474.601	5.074	30	50	JKEA	
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	2532902	AHAMNRVGRRKZQN-UHFFFAOYSA-N	478.565	5.814	30	50	JKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	8432430	BRTVRXPAFKPDLP-SSOJOUAXSA-N	452.451	6.824	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1	9934323	DIBOZPIMPHUNRQ-LGGPFLRQSA-N	454.570	6.761	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	15836698	ZYPOIOBETHTFBK-QHCPKHFHSA-N	484.518	5.957	30	50	JKEA	
CCCCCCCCCCCN(CCCCCCCCCCC)CCCCCCCCCCC	100016499	JEIFGNLZAYFLFL-UHFFFAOYSA-N	479.922	11.881	30	50	JKEA	
C=CCn1c(-c2ccccc2)c(NC(=O)c2ccccc2)s/c1=N/c1cccc(C(F)(F)F)c1	100548739	BOMRPPVYTSNLMT-QCWLDUFUSA-N	479.527	6.906	30	50	JKEA	
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O	100854136	LTYDVZQCXSCIAG-QHCPKHFHSA-N	488.669	7.832	30	50	JKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F	245253753	MZASFPZPUCODOP-DUCPSUEMSA-N	462.462	6.419	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O	253411976	PMAVGXHNIZDEMV-GEUHTFEZSA-N	451.478	5.244	30	50	JKEA	biogenic
COc1ccc(C(F)(F)F)cc1/N=C(\O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1	720587	RKNAUNVMDYQCEJ-UHFFFAOYSA-N	486.784	5.941	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2772080	COTGBPVIOYXQPR-IQGLISFBSA-N	483.967	5.420	30	50	JKEA	
CCCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	2898551	QQBQFGCDOXKDFG-UHFFFAOYSA-N	469.401	5.769	30	50	JKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2nc3ccccc3s2)cs1	12417463	IHMNWROGEAQZJI-LJQANCHMSA-N	484.624	5.114	30	50	JKEA	
CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	16286237	HCILPYIMPFJEKG-MZNJEOGPSA-N	451.588	5.462	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	20057964	YKIHJURQRMLENS-NDEPHWFRSA-N	498.623	5.276	30	50	JKEA	
CCOC(=O)c1sc(NCC(C)C)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N	20607462	DNGOPEVZTOYYOI-UHFFFAOYSA-N	466.579	5.762	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	97950716	KJVZDUOYLCOJLQ-HNNXBMFYSA-N	459.270	5.799	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100497844	NIWXEXYCKIWEJV-LJQANCHMSA-N	474.885	6.299	30	50	JKEA	
CCCCCCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1	100690100	DJOBNAWQUYFHJH-AREMUKBSSA-N	453.131	7.939	30	50	JKEA	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@H](Cc4ccccc4)c4ccco4)[C@H]3[C@@H]3O[C@]132	230022073	LOSMUTSGWVORLE-YTRLNWJJSA-N	463.618	5.111	30	50	JKEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(Cl)cc1	239402549	QTXSMCZLZQMZSZ-LDLFBNOTSA-N	486.008	5.219	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253499601	LCYUMJIXWCZITH-CZHDVASXSA-N	468.726	7.934	30	50	JKEA	biogenic
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)cc2c1	263584888	BUSIDYMRPVHSKI-BPNSQTJDSA-N	465.461	5.006	30	50	JKEA	biogenic
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C	1772493033	NTOCRBMSRJCASZ-XTKOACOASA-N	498.689	5.020	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)cc1	797830	SAGAEJFJFHKLCA-XMMPIXPASA-N	455.485	5.146	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)sc2c1CCCCC2	866732	DRWBTEJWGSWYLE-KBXCAEBGSA-N	491.564	6.059	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1	1118092	DYFXHEKXFTZUJN-IBGZPJMESA-N	472.722	5.474	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1c(F)cccc1F	1125812	MKVPPERMKSOJHY-UHFFFAOYSA-N	455.433	5.710	30	50	JKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	1220938	OUAPUKIAMGRLMR-JOCHJYFZSA-N	488.422	5.548	30	50	JKEA	
COCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1C#N	6428938	JUKZEPGOLZXEBG-INIZCTEOSA-N	468.648	5.223	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	8387277	HFZTVTFNOJMVBY-UHFFFAOYSA-N	469.468	5.667	30	50	JKEA	
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccc(C)o3)sc2c1	8739338	CLIUGXDSGOVAFV-JOCHJYFZSA-N	490.537	5.306	30	50	JKEA	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1S[C@H](CC)C(=O)Nc1ccccc1	9302491	XVMVYRVYQKCFAI-JOCHJYFZSA-N	466.607	5.260	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)s2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	9434520	QGZCXRGPBHLBND-GYCJOSAFSA-N	453.629	5.965	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9861114	MGTKAPCFGVJXJU-QFIPXVFZSA-N	496.405	5.095	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013615	DPQYHQDHCGLYSE-KMRXNPHXSA-N	466.556	6.134	30	50	JKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1	13569160	YHWMCVKQXDWTGG-SANMLTNESA-N	496.588	5.809	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccc(C)o2)cc1	16293838	RHOBQGXVXBOWDX-WINIVTDRSA-N	473.525	5.295	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@H](c3ccco3)CC2=O)N1	16294160	PXNKFBJRHXCRJP-MYUZEXMDSA-N	499.563	5.542	30	50	JKEA	
COc1cc(OC)cc(C(=O)/N=C(\Nc2nc(C)cc(C)n2)Nc2cc(Cl)ccc2Cl)c1	18167017	UCJFAOYQBQKCKJ-UHFFFAOYSA-N	474.348	5.138	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc4ccccc34)c(OC)c2)SC1=S	22275850	KACXPXXYBUOHOB-JCMHNJIXSA-N	461.564	5.455	30	50	JKEA	
CCCC(=O)C1=C(Nc2ccccc2NC2=C(C(=O)CCC)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O	100319201	VPEZENIOXAEARV-UHFFFAOYSA-N	492.660	6.535	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781704	FTUZWDGZDCZPJY-BCHFMIIMSA-N	475.635	5.957	30	50	JKEA	
CCOC(=O)[C@H](C(=O)c1ccc(Cl)cc1)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O	1206154	ZUOUYQZUKYDTSZ-QHCPKHFHSA-N	458.897	5.235	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)cc1	1261081	YHUPLGOEEUCBGL-NGOKVRLYSA-N	456.973	6.569	30	50	JKEA	
Cc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1432341	DWXLBRPSSMKUAS-HXUWFJFHSA-N	458.627	6.361	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)c1	2542619	GDKRDMWZTWISOW-AFUMVMLFSA-N	482.403	5.606	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757911	REWDVTGENHXHJC-IDISGSTGSA-N	476.016	6.578	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O	6197061	MECLGBRZOKGECQ-UKPGIYTDSA-N	490.559	6.236	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1	35350963	ABIAONRBDLIDLI-PTUXOGIPSA-N	493.625	5.242	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97950897	DQORMZLPJIQQCP-QFIPXVFZSA-N	498.366	8.656	30	50	JKEA	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H]4O[C@@H]4[C@]4(C)C(=CC[C@@]5(C)CCC(C)(C)C[C@@H]45)[C@]3(C)CC[C@H]2C1(C)C	1772820235	QOGCRIPTNFPMGC-SSNSKDRXSA-N	482.749	7.727	30	50	JKEA	
N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775976655	SMGCFNQTIXRJBP-FTJBHMTQSA-N	478.571	5.868	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3ccccc3n2)cc1	2578233	QEYKKRUISBOKTE-UHFFFAOYSA-N	479.620	7.763	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1	2731724	PGEJBZKVJUYABY-PPHZAIPVSA-N	491.584	5.027	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)SC1=S	16282359	QTJXOAIXAQYMPG-WOJGMQOQSA-N	494.423	5.394	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1	16805710	BKZXRQYHBBBJMH-RUZDIDTESA-N	491.971	5.534	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762540	VRVYMIQDHOYEAQ-NEKDWFFYSA-N	480.564	5.065	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19770361	PRLZQYKXFUCSOS-PIKZIKFNSA-N	484.983	5.840	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N	101016672	DEKUMQFCIFBAQV-UHFFFAOYSA-N	482.731	6.150	30	50	JKEA	
C[C@@H]1[C@@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@H]1C	245311010	LLHBYJHDXPSLDI-ADFBJZBSSA-N	494.529	5.167	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	257347732	RYLQXYGKSQBUBH-IAOXRQDGSA-N	486.718	6.707	30	50	JKEA	
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC	681788	VPIVXYCDUKJDGZ-OLILMLBXSA-N	470.569	6.082	30	50	JKEA	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC	1424711	CTXLUEZNPQUBPC-DXPJPUQTSA-N	482.536	5.812	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1	4718185	DTKYZMSDGRVEPV-JOCHJYFZSA-N	480.952	5.194	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	9861166	ICRWDSZFLZYPFY-QFIPXVFZSA-N	496.405	5.095	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175519	UFYJBPAOGMAWOL-DCFHFQCYSA-N	497.526	5.734	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC	1481062	QOMGRRPMWDCDNA-HMILPKGGSA-N	485.540	5.900	30	50	JKEA	
C=CCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2	2069128	GVFGGIHFTWXLNC-HXUWFJFHSA-N	450.648	6.077	30	50	JKEA	
CCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)c1	2865376	ZANVEJLDDLRTGT-JOCHJYFZSA-N	480.395	6.948	30	50	JKEA	
Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1	2998769	SOHPBJNJTUIJOD-UHFFFAOYSA-N	498.984	5.544	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	9861149	MWQJXHIHAYVYEO-OAQYLSRUSA-N	456.373	5.631	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	10013510	RQUMQERHUUCZOY-WTYVLRPYSA-N	482.555	5.835	30	50	JKEA	
C#CCOc1c(/C=C2\SC(Nc3ccc(Cl)cc3)=NC2=O)cc(Br)cc1OC	15799632	USGJHLFUJLKLTA-YVLHZVERSA-N	477.767	5.206	30	50	JKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2	20363370	LNPVGHDNEZHUBB-CJAUYULYSA-N	452.489	5.480	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@@H]2c2ccncc2)cc1	20375258	MVDBHVWUORGHKF-SKCUWOTOSA-N	498.554	5.334	30	50	JKEA	
COc1cc(COc2ccc(-c3ccccc3)cc2[N+](=O)[O-])ccc1OCc1cccc(C#N)c1	1875268828	BDCUJPRMUWPLBJ-UHFFFAOYSA-N	466.493	6.300	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(SC)cc1	1129717	BDGXLVTXIWTKTR-UUOWRZLLSA-N	451.563	5.472	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1O[C@@H](C)CC	8444395	MDYYBDCIRXDYDJ-URAOTHONSA-N	488.672	7.587	30	50	JKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)cc1	16977712	XMZOCJBWSVTTFN-UFWORHAWSA-N	468.174	5.029	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C	257350738	ZTNVWNSFOFWHAJ-SPQXHBGZSA-N	486.674	5.496	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492079	PPCBNQNNGKVDBA-WTJGVHKJSA-N	477.649	5.238	30	50	JKEA	
C=CCCO[C@H](C)C(=O)NCCN(Cc1cccc(Cl)c1)C(=O)[C@H](CCC=C)c1ccccc1	1875295244	VAATXIVQRPXIFL-ATIYNZHBSA-N	483.052	5.516	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	1215491	ROYPHJDDHJOVRQ-AYWVHJORSA-N	471.560	6.292	30	50	JKEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccccc3-c3ccco3)CC2)C1=O	11972138	WFLCCCIVBZDGKF-WJOKGBTCSA-N	495.623	5.105	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1O	13568647	LKHZJYVLNMCAEB-YHAMSUFESA-N	460.505	5.528	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20083539	BDPFJSFNFKDKRD-NDEPHWFRSA-N	498.623	5.276	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1C	24334134	ZFCIMVHFXLPQAC-MHZLTWQESA-N	490.644	5.603	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)O)cc1C(=O)O	100858227	ANKBAARTLQZMNX-UHFFFAOYSA-N	490.684	5.887	30	50	JKEA	
COc1cc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1	239235816	WUBQVEQMKAFFSK-UHFFFAOYSA-N	472.614	6.001	30	50	JKEA	
Cc1ccc(-c2nc(C#N)c(N3CCC(c4nc(-c5cccc6ccccc56)no4)CC3)o2)cc1	1857798899	FVFIKALRRNXSQR-UHFFFAOYSA-N	461.525	6.109	30	50	JKEA	
C#CCCC1(CCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(C(F)(F)F)cc2)N=N1	2325894992	IQESKXMITJCWBL-WOJBJXKFSA-N	492.542	5.270	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(F)c2)cc1OC	709751	BNVMNDMPSBCPFO-CRYYWNKWSA-N	462.496	5.962	30	50	JKEA	
Cc1ccc(CSc2nc(O)c3c(n2)NC2=C(C(=O)CCC2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	1121439	BAADWWMAXGDSIK-HXUWFJFHSA-N	474.542	5.256	30	50	JKEA	
Cc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1432342	DWXLBRPSSMKUAS-FQEVSTJZSA-N	458.627	6.361	30	50	JKEA	
C=C(C)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2	2254602	MBBRJAIPBSWQTF-UHFFFAOYSA-N	458.627	6.334	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccs1	8974884	AAUQEBBFSHCRHJ-DEOSSOPVSA-N	459.640	6.762	30	50	JKEA	
O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1	15836681	PGXLKDIIXLAVQV-QXMHVHEDSA-N	499.379	5.546	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2c(C)nc3cc(C)ccc3c2-c2ccccc2)c(OC)c1OC	170618975	SGVKCRWELREODX-NTCAYCPXSA-N	453.538	6.441	30	50	JKEA	
C[C@@H]1CC(C)(C)N(C)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21	226074643	GGQUTJJFSPKXBB-QGZVFWFLSA-N	460.662	6.382	30	50	JKEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O	253499725	USYILRBKYRYHRW-ZODQXYEFSA-N	455.436	6.335	30	50	JKEA	biogenic
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC	658116	OGFAFFZWXFXYAW-UHFFFAOYSA-N	499.651	6.590	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccccc3)CC2=O)N1	848075	LNTKNAOVHRVITB-IADCTJSHSA-N	465.593	6.401	30	50	JKEA	
O=C(NC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F)SC[C@H]1Cc2ccccc2O1	2207210	YOZVJHMVAOOEPT-MRVPVSSYSA-N	451.310	5.169	30	50	JKEA	
N#Cc1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12	2282050	KLGUWAYEGFKLQT-BUHFOSPRSA-N	474.480	5.065	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br	2758079	AVCPQZCMALYPMU-MHECFPHRSA-N	480.402	5.764	30	50	JKEA	
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4048059	XGPYNBRLHXTBEX-LGGPFLRQSA-N	454.570	6.464	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1	4065010	OYTYIPZCTOOVHO-XRHLQHRESA-N	456.542	5.692	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4065038	XZTUWZDWXFFOKB-DWACAAAGSA-N	489.612	5.797	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8413090	YZWZFGHCPDGUBD-QHCPKHFHSA-N	473.598	5.548	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	9301976	MLLOYLNPLIJNGI-SFHVURJKSA-N	454.737	5.262	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(N)cc1	12343293	CKVSHSVVYDPAGV-MUFRIFMGSA-N	458.363	5.991	30	50	JKEA	
CN(C)c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1	18130614	GYMRQZZMHZXWDJ-VDTYKYKFSA-N	460.625	6.911	30	50	JKEA	
O=C(Nc1ccc(Cc2ccc(NC(=O)ON=C3CCCCC3)cc2)cc1)ON=C1CCCCC1	25692510	PVXHJJVFWQKMBC-UHFFFAOYSA-N	476.577	7.015	30	50	JKEA	
C=C1[C@@H](C/C=C(\C)CCC=O)CC[C@H](C)[C@@]1(C)CC[C@@H](C(=O)OC(C)(C)C)P(=O)(OC)OC	43762829	WGNPNUNWAOSEEA-SPACOLMTSA-N	484.614	6.887	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl	97950691	RBRJWWOCZLQMJC-QGZVFWFLSA-N	484.877	5.163	30	50	JKEA	
COc1ccc(C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)Sc2nnc(-c3ccccc3)o2)c(F)c1	101123543	CSYKXRBGFSLONV-QYQHSDTDSA-N	493.476	5.193	30	50	JKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1	245242126	ZWFHMIFWTRVEQY-OZXSUGGESA-N	457.486	5.411	30	50	JKEA	
COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1	252694893	RKBDOAXHCTZDTQ-FZONMCRLSA-N	494.631	6.862	30	50	JKEA	biogenic
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533306	FVYCOTAPXWJMBP-UEHVIBGPSA-N	492.635	5.142	30	50	JKEA	biogenic
CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1	1501054787	BIHPJIJLDNUDGH-UHFFFAOYSA-N	497.521	5.078	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525130	QLNPHOFFQQFVKE-AQXIIBJTSA-N	484.809	9.808	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1	648652	ZGRBULHHCNBERK-HHHXNRCGSA-N	489.612	5.750	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccs1	718139	IKQRYZMCLVNHLZ-OLILMLBXSA-N	484.665	7.356	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1OC	856558	BIJGBXKJZPATLT-WGDIFIGCSA-N	490.987	6.345	30	50	JKEA	
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCCC5)c3n2)cc1	1067636	AVQRCGFIRYTXTQ-UHFFFAOYSA-N	463.513	5.707	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2771891	VMBBLJRKDHJQOB-NIYFSFCBSA-N	496.003	5.672	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	8894648	YQSQGGMBXDGGMK-OAQYLSRUSA-N	489.509	5.451	30	50	JKEA	
O=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1	13304993	FTBZAWHKXLLCEV-FOCLMDBBSA-N	498.494	5.184	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1	20082861	MWAIIUOZVONGAM-SANMLTNESA-N	478.633	5.258	30	50	JKEA	
CCN(CC)c1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c(O)c1	100007345	MVNOLHGVVSZGBJ-QHCPKHFHSA-N	455.595	5.098	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cccc(OCc3ccccc3)c2)C(=O)C1	100070760	AFMYPXRUXAYTFM-AREMUKBSSA-N	474.597	6.125	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1\C(=O)Cc2ccccc2C1=O	102299806	MLUMUEODUSHWJR-SOYKGTTHSA-N	498.777	7.604	30	50	JKEA	
Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	102299951	PFTXEIWGBUZSCG-ODOYXVBQSA-N	481.548	5.436	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]12C	257349324	NKKMYYCCSWYINI-VEYTZBFZSA-N	464.734	8.963	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	1129699	MJFMFBQRIZYTBA-MUUNZHRXSA-N	480.564	6.094	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1	1476892	CEENUDISRMUTTP-JOCHJYFZSA-N	493.357	5.021	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(Cl)cc3Cl)c2)C2=C1CCCC2=O	2999492	FQARFJBMHBNUPM-UHFFFAOYSA-N	496.434	7.006	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	8415107	RQNSVZZHFSLKDL-QFIPXVFZSA-N	488.937	6.602	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8415314	UMUJQLOLXINPQS-UZTOHYMASA-N	453.517	5.221	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccc(OC)c2)cc1	8437725	QFRKPZPSVYTXOR-RBTNQOKQSA-N	495.579	5.099	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2OC)C1=O	8438418	VUICROGKRHGOTQ-JCMHNJIXSA-N	482.602	5.094	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1	20406608	SWAFLVAVWKJLND-UHFFFAOYSA-N	462.324	5.370	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1	35973773	INNQNHQEXVCSJO-IFTMGIRTSA-N	458.602	5.456	30	50	JKEA	
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	38141477	JJUBFBTUBACDHW-UHFFFAOYSA-N	464.115	5.378	30	50	JKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	62240776	QOEHNLSDMADWEF-UHFFFAOYSA-N	466.879	11.702	30	50	JKEA	biogenic,in-vitro
Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl	245226967	UOCUAURUGNTJOU-FQGYUJOHSA-N	469.972	5.038	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	1177754	QHEGJOROMSQUGW-UHFFFAOYSA-N	499.651	6.590	30	50	JKEA	
Cc1cc(-c2ccc(/N=C/c3cccc(Cl)c3)c(C)c2)ccc1/N=C/c1cccc(Cl)c1	2133039	MLWUHSOYQFCWFS-LTTYKRRRSA-N	457.404	8.778	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1	2190622	MEIRECCTHBPYPR-VWLOTQADSA-N	468.638	5.107	30	50	JKEA	
C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O	2989341	ITLDWVABFBGUDU-LICLKQGHSA-N	451.491	5.554	30	50	JKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1	8430485	UXOGKCZHIMRWFU-OLILMLBXSA-N	462.549	6.389	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	8927626	JKEZDEFIOJYTBA-FQEVSTJZSA-N	490.341	5.227	30	50	JKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9013861	WXLUNOWIGQHRQV-OAQYLSRUSA-N	464.861	5.040	30	50	JKEA	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	12577020	FIZHRCGCZVBUIG-UXBLZVDNSA-N	488.337	5.625	30	50	JKEA	
N#Cc1c(NC(=O)c2cccc(F)c2Cl)n(CCc2ccccc2)c2nc3ccccc3nc12	1875287602	QSSXHPWRUONTRR-UHFFFAOYSA-N	469.907	5.744	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1175517	UFYJBPAOGMAWOL-HRFSGMKKSA-N	497.526	5.734	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1	2848252	GFHOXDNCGDCTLZ-UHFFFAOYSA-N	499.768	5.556	30	50	JKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(F)cc2)cc1	2963221	JTTJCIXUEGISKI-GJBXTBEHSA-N	491.606	8.225	30	50	JKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16731763	IZFODSODBMPIMJ-VWLOTQADSA-N	477.532	6.075	30	50	JKEA	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	18122974	NXTQXTCAKTWGHY-NDEPHWFRSA-N	465.597	6.209	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1	20080673	XADJOOOCPHOENS-VWLOTQADSA-N	478.633	5.221	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(NN)c(C(F)(F)F)c1	100815844	XXLQBZYQIPMXBY-UHFFFAOYSA-N	464.638	7.246	30	50	JKEA	
COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OCc1ccccc1	239173812	OSLMKKATDMAVCO-UHFFFAOYSA-N	485.396	6.010	30	50	JKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	709522	DLADOAYNOOCYAW-QLXKLKPCSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)s2)cc1OC	720553	YXXKGOBXKXZGPI-BZQUYTCOSA-N	466.990	6.398	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl	2532315	NFVBLHVDADMTHT-JFLMPSFJSA-N	499.375	5.678	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8444470	PIFXHPRARWRRND-AFJIDDCJSA-N	499.567	6.669	30	50	JKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2)cc1	8445140	HOLOEFBGAKBNJW-QXNWPYRLSA-N	480.608	6.786	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1ccc(Cl)cc1Cl	8920120	GCLCGUGIXIAFPP-QHCPKHFHSA-N	455.385	6.546	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16732091	DNYUDUNWJAVFBP-VWLOTQADSA-N	493.531	5.693	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	19770160	MGIWMBVAJDGKFO-CJAUYULYSA-N	481.976	5.367	30	50	JKEA	
COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccccc1	20501027	ZPBDBKSGMRDRPE-UHFFFAOYSA-N	485.624	6.247	30	50	JKEA	
CCCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCCC	101011240	OPDSSBKLMMAFIM-UHFFFAOYSA-N	458.797	5.732	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC(C)C)c(OC)c3)CC(=O)O4)C2=O)cc1	217898778	SJDOQYDUWCPHAV-CWOJIVPFSA-N	486.520	5.548	30	50	JKEA	biogenic
CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(Cl)cc1	224685135	NZWBMIPQEFUQQW-ZRBLBEILSA-N	476.798	5.501	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2C(F)(F)F)n(CCc2ccccc2)c2nc3ccccc3nc12	1875287611	RGYCOFGMZRNWBZ-UHFFFAOYSA-N	485.469	5.970	30	50	JKEA	
Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H](C#N)c1ccc(C(F)(F)F)cc1	1875387222	UXJJQYVEYSAHQY-KRWDZBQOSA-N	465.884	5.697	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	681845	YSUWCPMPMHZNAB-ACSYHNTCSA-N	484.552	5.609	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(F)c(F)c2)cc1	709942	PHFDQBAFBDILEF-DEOSSOPVSA-N	467.512	5.321	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccs1	718136	IKQRYZMCLVNHLZ-AFJIDDCJSA-N	484.665	7.356	30	50	JKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(F)cc1	980599	AYEGUTSSJCDCGI-UHFFFAOYSA-N	467.290	5.638	30	50	JKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl	985258	FFYOKTNROXJCIK-RUZDIDTESA-N	454.973	6.668	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2	16447436	MQRYESYIXKQEMU-CBZJRKILSA-N	468.940	6.426	30	50	JKEA	
CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC	114147732	OXBFEJBBKCRANO-AREMUKBSSA-N	498.745	7.846	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C#N)C1	227121345	UQWMDFLVVXNLSS-CDNVCLAFSA-N	475.496	5.447	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(CCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2060542166	YPKGNYKTNKKLIO-UPXNPTSPSA-N	455.771	7.354	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1	681717	INPCCUYFMCUOJH-QMTYFTJSSA-N	475.932	6.236	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	1066338	AQQXQNFREANEJJ-UZUQRXQVSA-N	466.921	5.173	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1	1215284	ZPCJZMPUNXESFE-HFJWLAOPSA-N	464.487	6.694	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O	2164323	HQPNHXLFMYFQEO-PGMHBOJBSA-N	477.607	6.537	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)c(Br)s3)c2C#N)C1	3669245	JQQAIVDAVLDERB-VQGIZBIESA-N	486.298	7.108	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1c(Cl)cccc1Cl	13882014	OVXKWKBIXORFIL-SANMLTNESA-N	491.418	7.450	30	50	JKEA	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc(OCC)c1OCc1ccccc1	16265309	AAAQKSOQJMUHFH-LFVJCYFKSA-N	498.535	5.605	30	50	JKEA	
Cc1c(C)c2c(C)c(C)c1C[C@@H]([S+](C)C)c1cccc(c1)-c1cccc(c1)[C@H]([S+](C)C)C2	25694181	FNWSSHGJMJSJMU-LOYHVIPDSA-N	462.768	7.224	30	50	JKEA	
O=C(Nc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1)Nc1cccc(C(F)(F)F)c1	43191301	IFMMKRCEOMQCJT-UHFFFAOYSA-O	490.505	6.111	30	50	JKEA	
CCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1cccc(F)c1	220963067	PSJDNUGLLUJXTH-MZJWZYIUSA-N	482.968	6.260	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253507437	XFJLKJQWWVLROM-HISDBYHPSA-N	488.625	5.329	30	50	JKEA	biogenic
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1	1117949	QSDPOSGKYXWBTE-AREMUKBSSA-N	483.495	5.776	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)sc2c1CCCCC2	1430163	KQDMNXRBFHLMLU-KRWDZBQOSA-N	460.555	5.145	30	50	JKEA	
N#C[C@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1	4546887	QOLIGMGGCCDCOI-GOTSBHOMSA-N	478.806	8.464	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC	9373878	UIWYIWDHYBSYAN-QHCPKHFHSA-N	463.917	5.136	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013703	QFUWBHOZSNHTJE-BTYSJIOQSA-N	480.583	6.388	30	50	JKEA	
N#Cc1c(NC(=O)CO/N=C\c2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1	13633739	QUVYVLCROGWAAM-MWLSYYOVSA-N	455.901	6.128	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2	16447441	MQRYESYIXKQEMU-CRYYWNKWSA-N	468.940	6.426	30	50	JKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)[C@H]1c1ccccc1	107526611	QDDGYQGDIQYXBJ-LCTXSJEWSA-N	485.370	7.551	30	50	JKEA	
Cc1cc(/C=C2\S/C(=N\c3ccc(N(C)C)cc3)N(CC(C)C)C2=O)c(C)n1-c1cccnc1	136417078	QTHIWDVRQWLXJX-CRPVJSALSA-N	473.646	5.815	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	1201329	RNZHJYXIRTXJMA-JPYJTQIMSA-N	466.375	5.374	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1429658	MOZFGNQKOJRDBF-IBGZPJMESA-N	460.599	5.671	30	50	JKEA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1	2532240	OOZDATVREVSPHU-DHRITJCHSA-N	486.366	5.436	30	50	JKEA	
O=C1C(=Cc2ccc(OC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc21	2975218	PZHNZNLEBCALAG-LJAQVGFWSA-N	476.553	6.588	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1cccnc1	4133019	IMKSLXSGJSYQAV-MHZLTWQESA-N	471.988	6.121	30	50	JKEA	
C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	4215044	AHMMSNQYOPMLSX-CNQKSJKFSA-N	452.679	7.513	30	50	JKEA	endogenous,in-man
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2sccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8925952	LCIHBDHIEMSISD-RXFWQSSRSA-N	469.610	5.760	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OC)c2)CC1	12450384	TZHOHWHQDMHJBF-UHFFFAOYSA-N	469.054	5.798	30	50	JKEA	
O=C1C[C@H](S/C(=N/c2ccccc2)NCc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1	16677591	ATRYLLAHELVEEC-NRFANRHFSA-N	467.953	5.322	30	50	JKEA	
O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccccc1F	19848254	HJDNKXHFAGJLRO-UHFFFAOYSA-N	466.441	5.573	30	50	JKEA	
CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1	20617975	IIMKAWJCVXGQTJ-WSDLNYQXSA-N	473.352	5.467	30	50	JKEA	
Cc1ccc(/N=N/c2ccc(O)c(/C=N/c3ccc(I)cc3)c2)cc1C	22782177	MYFUNUAMMJPWSW-JLUADYMRSA-N	455.299	6.780	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Br)cc1	685675	UHTFOCJLPISSAC-MRDQGFSESA-N	475.386	6.437	30	50	JKEA	
CCOC(=O)COc1c(Cl)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC	1135467	KEHULZQFOPIPOO-MHZLTWQESA-N	491.971	6.117	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)cc1	2925498	DVNBONSMJFOSOH-QHCPKHFHSA-N	482.374	5.169	30	50	JKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC	4064937	CNPWALFYVSZFHD-IIMAJNMQSA-N	484.596	6.472	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	9331820	DFIWWTJUHYTFJB-MUAVYFROSA-N	480.564	5.702	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC	9358296	UIWYIWDHYBSYAN-HSZRJFAPSA-N	463.917	5.136	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc(-n3cccn3)cc2)cc1	12152157	IVVNIMIQVRHCJL-UHFFFAOYSA-N	458.949	5.241	30	50	JKEA	
Cc1cc(N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N	19288044	XSTIKRDCXAETJK-LJAQVGFWSA-N	492.026	6.233	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(Br)ccc1F	717506	AITRKWKKHANSIN-LRTDBIEQSA-N	490.394	5.574	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(SC)cc1	1129720	BDGXLVTXIWTKTR-MHECFPHRSA-N	451.563	5.472	30	50	JKEA	
CSc1nnc(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CC(C)(C)CC3=O)s1	1422418	VGPKAJOKVWHUQL-NSHDSACASA-N	468.431	5.731	30	50	JKEA	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F	2191763	YJLLITBNUKTPLM-XUSGNXJCSA-N	499.942	5.062	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4065748	SPDHKXRCDRLSDH-RNAHPLFWSA-N	493.603	6.190	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4067607	YHXXEMIEICJDJD-DFBJGRDBSA-N	465.977	5.663	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC	6355714	KYTDMBKPTOJFEN-JOCHJYFZSA-N	467.543	5.307	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	8413250	JXEBBXLDZNCJQQ-NRFANRHFSA-N	470.400	5.940	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	8974500	BQSXGDPSOUSNLX-DFXYEROKSA-N	483.612	6.436	30	50	JKEA	
CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)C23CC4CC(CC(C4)C2)C3)C1	12384220	UERRZOMOWRMZAL-UHFFFAOYSA-N	455.576	6.047	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OCC)cc2)cc1	16729422	LOTRQSFQXJTMDT-JOCHJYFZSA-N	493.585	5.207	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl	19770824	YRQUDJOZVPHPBP-MWTRTKDXSA-N	456.369	5.918	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C4\C(=O)Nc5ccc(Br)cc54)c3c2C1	25580607	LSDQCBQVAVQHCM-GFCCVEGCSA-N	498.450	5.763	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	27547862	SZMSWHZGZRMBAW-JOCHJYFZSA-N	488.937	6.602	30	50	JKEA	
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC	60272289	PYVOHVLEZJMINC-UHFFFAOYSA-N	483.870	12.446	30	50	JKEA	in-vitro
CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O	252694086	HYYIFEJGPOPWTL-AJSICMJNSA-N	469.710	7.234	30	50	JKEA	biogenic
N#C[C@H](NC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1)c1ccc(C(F)(F)F)cc1	1875386965	HHONCELZJGODRQ-KRWDZBQOSA-N	470.234	5.574	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	654605	HZFCNLBMSULBAM-NFQMXDRXSA-N	453.498	5.515	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1	685661	SJZPTPZOLUIATD-MRDQGFSESA-N	475.932	6.236	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	847995	DXFKKXSULLBBRN-DFBJGRDBSA-N	494.429	6.010	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1	1002878	ZSZZDYZGDIYWKJ-HSZRJFAPSA-N	486.362	5.152	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2774593	HMMAREBPFUATQM-RNWIMVQKSA-N	495.575	5.376	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067602	IKEDDKWGVRGGLI-IQGLISFBSA-N	465.977	5.663	30	50	JKEA	
CCOc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1	4547590	MDGORKHUSIPFBI-BFNWXZRRSA-N	453.582	6.036	30	50	JKEA	
O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(Cc2ccccc2)o1)c1ccc(Cl)cc1	9404765	OUZMJSZXSHZQFI-HPNDGRJYSA-N	493.932	5.623	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	20058084	PFBXIVZMFILUQU-RACUQHKRSA-N	489.612	5.797	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OC)cc1	808734	NSVKQKRQFRPDOW-CCLHPLFOSA-N	475.585	5.265	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1	997037	IWEGSGVMRJOZCR-HHHXNRCGSA-N	470.544	6.291	30	50	JKEA	
Cc1c(Cc2ccc(Cl)cc2)c(NCCC2=CCCCC2)n2c(nc3ccccc32)c1C#N	5354636	VRVDXCNPBSWFDD-UHFFFAOYSA-N	455.005	7.214	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928467	BQXNLFIPJGFQFJ-HSZRJFAPSA-N	495.714	6.369	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1nc3ccccc3[nH]1)[C@@H]2c1ccc(Cl)cc1	9110766	ADEVROAPJFSZBM-MUUNZHRXSA-N	483.015	7.033	30	50	JKEA	
COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	9312833	FKGDPRWAJKBPNN-QFIPXVFZSA-N	471.395	6.002	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1	16731882	OPYBPFWMEIQZJF-ZCYQVOJMSA-N	461.558	5.132	30	50	JKEA	
COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1	18182942	QCYNHYNJKVYWBI-JOCHJYFZSA-N	479.989	5.191	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C	2789000	FDSXDIZMEXLAPA-AREMUKBSSA-N	480.004	6.067	30	50	JKEA	
N#C[C@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	4546833	GULKNGBEYKDBBG-IZZNHLLZSA-N	488.812	7.920	30	50	JKEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2c(-c3ccccc3)noc2n1	13641689	UNLHKJVPYHSOBN-QGZVFWFLSA-N	470.598	6.535	30	50	JKEA	
C=CCc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12	19757131	PEYFSBTXDFFVTM-UHFFFAOYSA-N	464.565	5.069	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762304	DRTFDDDOEPZMBV-UFHPHHKVSA-N	464.565	5.229	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	19848465	ALVDXQKOAUSYES-HWRSSNJWSA-N	491.931	5.942	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	20135359	IHVMWBDOLOOXTO-JOCHJYFZSA-N	489.399	5.088	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F	20235530	PZNRPQPRYKVIOC-MZNJEOGPSA-N	485.502	5.639	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)SC1=S	22276238	LGLWCMKKXJQPDD-UYRXBGFRSA-N	459.976	5.345	30	50	JKEA	
COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@@H]2CC=CCC2)cc1	226620069	TXWGDFYGFUAFHO-RCRUUEGKSA-N	499.655	5.612	30	50	JKEA	
CN1C(c2ccccc2)=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1c1ccccc1	685944403	HYDSHUONOSJIGJ-UHFFFAOYSA-N	475.676	8.395	30	50	JKEA	
CCOC(=O)c1sc(NC(=O)COc2cc(C)c(Cl)c(C)c2Br)c(C#N)c1C	937852	TUPJCMIKDIGRAO-UHFFFAOYSA-N	485.787	5.155	30	50	JKEA	
O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cc2ccccc2o1	2812981	YWLZJTNZMKYUIE-UHFFFAOYSA-N	469.316	5.198	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4067610	YHXXEMIEICJDJD-KBMIEXCESA-N	465.977	5.663	30	50	JKEA	
CS/C(=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)SC(=O)c1ccccc1	25558480	VJFVUPWXBXAXBW-IYURFQHISA-N	454.598	5.115	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1NC(=O)CC(C)=O	101016213	DYRPKXRIUQASAF-UHFFFAOYSA-N	475.670	7.251	30	50	JKEA	
O=C(O)C1(/N=C(/O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccc(F)cc2F)CC1	328579015	HXDPKBOBQQGQRQ-UHFFFAOYSA-N	492.522	5.127	30	50	JKEA	
C=CCC[C@H](CC(C)C)C(=O)N1CC2(CCOCC2)C[C@@H]1CNC(=O)c1ccccc1CC=C	1875293931	IGCIDEWZXVFWKE-JWQCQUIFSA-N	466.666	5.171	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1	1215289	ZPCJZMPUNXESFE-QYBDOPJKSA-N	464.487	6.694	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1	2188161	RPOKWVMAKMRKKW-QFIPXVFZSA-N	497.060	6.042	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	2771744	HMVAZDRFVWTXGE-BXKMTCNYSA-N	497.638	5.135	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2775393	AKISHPAFWCATEC-KDYSTLNUSA-N	459.561	6.063	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1	4075140	NIDWLGOZZZXNNU-HSZRJFAPSA-N	453.945	5.425	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)oc(-c2ccccc2)c1-c1ccccc1	15019002	BFRJOEWEIXMXAN-UHFFFAOYSA-N	492.560	6.190	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2sccc2C)cc1	16265972	XLKUEBKIOXSQHT-NIYFSFCBSA-N	485.609	5.460	30	50	JKEA	
CN(/N=C/c1c(F)c(F)c(F)c(F)c1F)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	16310135	NSNYPOSUDDWNIB-VVEOGCPPSA-N	454.402	5.976	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@H](C)C1=O	253499585	KESBUZBXJMXUNA-UDWXOVKTSA-N	495.704	5.785	30	50	JKEA	biogenic
O=C(C1=CN(c2cc(Cl)cc(Cl)c2)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1	263619663	ZWBCBMCVYWLFNS-UHFFFAOYSA-N	482.747	6.436	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC	1481061	QOMGRRPMWDCDNA-VKGTZQKMSA-N	485.540	5.900	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	2187050	MLTDCNGICDWACF-JGCGQSQUSA-N	489.615	7.737	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2927148	VLJFJZOVYAGSAC-RXFWQSSRSA-N	461.989	6.187	30	50	JKEA	
CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1	8432440	BLEIHOSZQDGZHM-ONOMSOESSA-N	455.577	6.651	30	50	JKEA	
COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1	8809714	POZBOBRDTVYSRJ-ZNZIZOMTSA-N	465.940	5.633	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc23)cc1OC	8814336	LHHNRLSOOIIINH-LBEKAKSKSA-N	465.553	6.165	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccco1	17028084	QLULLKBXOCBXAT-URAOTHONSA-N	484.596	6.769	30	50	JKEA	
O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(OC(=O)c2ccccc2Br)cc1	22205991	FKYXIGKFJWHECU-UYRXBGFRSA-N	482.717	5.666	30	50	JKEA	
F[C@@H](OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95681759	PYSYKOPZHYNYSZ-KQVAGGMYSA-N	452.060	5.489	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950817	VYORWQFMCZOZIX-HSZRJFAPSA-N	493.947	8.011	30	50	JKEA	
O=C1c2ccccc2/C(=N/N=C\C=C\c2ccco2)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1	1565531484	YPGSJOGQFHTNIX-KZFFMSIVSA-N	458.517	5.982	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	801155	GKXRCCJVLNUUMQ-VWLOTQADSA-N	489.955	5.200	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OC)cc2)cc1	861406	MHTZYNYKCHSJND-RBTNQOKQSA-N	487.596	5.551	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NCc1ccco1)[C@@H]2c1cccnc1	1123561	FNSPKZVMACUPCG-XMMPIXPASA-N	458.587	5.366	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc3ccccc3c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1148887	GMDWCMAIYKZRIZ-RLWLMLJZSA-N	457.595	6.215	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl	2923112	VYTSWELJAGMVQE-UQBPGWFLSA-N	482.045	5.998	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc(Br)ccc1F)Nc1ccccc1N2	4082940	GPIAWUMRTMLNLL-IVCQMTBJSA-N	463.350	6.568	30	50	JKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(C(C)C)cc3)n2)cc1	8435171	GTRMIXVRRNEDFB-JFLMPSFJSA-N	457.538	5.398	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccs1	8846655	CJNDZWYVXKAJGG-MYUZEXMDSA-N	460.599	6.822	30	50	JKEA	
C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1ccc(Br)cc1	8952130	BQMGKWLMCQDWQH-LGJNPRDNSA-N	470.396	5.311	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	19850864	GJRMTVDSFPRHGA-NRFANRHFSA-N	455.327	5.195	30	50	JKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	100065434	JCIPWPZWBYTTSQ-UHFFFAOYSA-N	475.095	7.350	30	50	JKEA	
Cn1c(=NN=C2SC(=N\c3ccccc3)/C(=N\c3ccccc3)S2)sc2ccccc21	261490492	BTWYDZSZOUOUSJ-LSQOLDDMSA-N	459.625	6.352	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1202436	DXDVEZKIUPAIRZ-FNZWTVRRSA-N	472.541	5.442	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(Br)cc3)o1)CCCCCC2	19841003	CZDYGKOWSQTXLP-UHFFFAOYSA-N	452.352	5.796	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	229940023	FYBONLHPNXWSLB-MPCDZSKCSA-N	495.666	5.554	30	50	JKEA	
O=C(/C=C/c1ccccc1)Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O	245253766	ONIPETMBAUJUQN-GNOWAXEBSA-N	461.477	5.158	30	50	JKEA	
CCCCCn1c(N=Cc2cc(Br)cc(Br)c2O)nc2ccccc21	252678303	DLCVQPILPJXHIG-UHFFFAOYSA-N	465.189	6.208	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	717236	FHJGOSHIILEXPP-XMMPIXPASA-N	475.928	5.158	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427332	XWOJXXBVJCCKEX-CJAUYULYSA-N	458.558	5.888	30	50	JKEA	
Clc1ccc(/C=C/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c(Cl)c1	1884860	SVWVRPMEYFXBIF-XIKPTIHNSA-N	462.163	8.524	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2727239	XJKFCPGVVTYRBV-SBUREZEXSA-N	498.626	5.314	30	50	JKEA	
CCCCCCCCCCCCCCCCCCO[P@](=O)(O)OC1CC[N+](C)(C)CC1	8214653	SZFPYBIJACMNJV-UHFFFAOYSA-O	462.676	7.620	30	50	JKEA	investigational
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1	8430497	UXOGKCZHIMRWFU-AFJIDDCJSA-N	462.549	6.389	30	50	JKEA	
CCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N	8809562	FYHXYLIIHYHGRP-UHFFFAOYSA-N	456.976	5.617	30	50	JKEA	
Cc1cccc(Cn2cc(/C=N/NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1	20408129	FZXAEKCEVLCLEZ-OGLMXYFKSA-N	459.615	5.608	30	50	JKEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Br)cc1	22185135	ZJOFYPMVDCVIQT-JOPVOSQUSA-N	474.354	5.940	30	50	JKEA	
O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253399134	CPJDSMKANXTIIJ-ZPZBNPFISA-N	465.461	5.311	30	50	JKEA	biogenic
CC(/C=C1\SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Br)cc1	334157271	NILTZMFPRFEQDL-LNYSJBLASA-N	465.416	6.482	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccsc1	2727201	HSPDIFNXUFPOLG-UUOWRZLLSA-N	483.655	5.415	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1	2771941	AQXDLQFNWJGQEU-SIBVEZHUSA-N	473.569	5.992	30	50	JKEA	
O=C(Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1)c1ccc(Cl)cc1Cl	4327084	JCSKWPQTDZFEMH-ZMOGYAJESA-N	450.391	5.343	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	9861226	TWSDHBITGJZZPB-IBGZPJMESA-N	472.408	5.148	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1ccco1	18122396	ZBNINMQLAUOOBH-AREMUKBSSA-N	460.961	6.319	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)c([N+](=O)[O-])c2)cc1OC	19791210	AWXFXQWURIPOFP-CRYYWNKWSA-N	487.512	5.297	30	50	JKEA	
COc1ccc(/C=N/c2ccc(NS(=O)(=O)c3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1	71769706	SWHKRXIUDSNYJU-CZYCKNNWSA-N	499.592	6.006	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	1018023	DWZOHIGONPAZLY-XMMPIXPASA-N	453.579	5.184	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(Cl)cc1	8441482	DOTURBYBXGFDJW-AREMUKBSSA-N	456.973	6.793	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2Br)cc1OC	9216714	HPEQUMDUDPRDRF-JXMROGBWSA-N	485.305	5.721	30	50	JKEA	
COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCc3ccc(Cl)cc3)C2=O)cc1	18126809	YXDPJJAKDSONOT-JOCHJYFZSA-N	479.989	5.191	30	50	JKEA	
N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1-c1cccs1	19830732	XVSGNBKWYKUUBR-UHFFFAOYSA-N	470.377	5.076	30	50	JKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(OC2CCCC2)cc1	20161308	QAQCMJGGAXZRLE-UHFFFAOYSA-N	460.430	7.052	30	50	JKEA	
CC(C)(C)OC(=O)/N=C(\c1ccc(C(=O)O)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	198904965	DTFWYTLCNDKJEL-LFVJCYFKSA-N	464.515	5.239	30	50	JKEA	
FC(F)(F)c1cc(N=C/C=C\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	245240517	YRUIBEKLLDGFKP-SFPMVFOVSA-N	494.279	8.090	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC	1052654	NXCHTALJOUFISU-OAQYLSRUSA-N	490.537	5.306	30	50	JKEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCc3c(C)noc3C)c2C#N)cc1OC	1104231	DUZKGEHTWDHGMT-UHFFFAOYSA-N	463.584	6.263	30	50	JKEA	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1	1117914	RJUKOOWSLHKEOV-ZCYQVOJMSA-N	473.500	5.375	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(F)cc2)cc1	1204015	VGOHTPLBNNMKHL-MUAVYFROSA-N	497.566	5.939	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)c(Br)s3)c2C#N)C1	3669243	JQQAIVDAVLDERB-FAJRRQPCSA-N	486.298	7.108	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12447664	UGWXEXUCVFLPAR-SIBVEZHUSA-N	472.585	6.196	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCCOc2ccc(Cl)cc2)SC1=S	22241857	TWJKXACSMRZZIF-XSFVSMFZSA-N	490.990	5.483	30	50	JKEA	
CCCCCCCCOP(O)(=NS(=O)(=O)c1ccccc1)OCCCCCCCC	334157722	JQCBJSQJSFSCFD-UHFFFAOYSA-N	461.605	7.068	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	853720	ZLGFRQDQXPSRLJ-KMRXNPHXSA-N	487.596	5.638	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccc(O)c2)cc1	861497	AHOKIQATDMSUSH-DCFHFQCYSA-N	473.569	5.248	30	50	JKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1	1178926	RUWOUDIQLMMZAB-CHJDUVSTSA-N	468.572	6.772	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2242913	TVCGPGHAQQTTIS-NFQMXDRXSA-N	486.974	6.479	30	50	JKEA	
CC(C)CN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2378032	QOYXBOIQGISKOH-OAQYLSRUSA-N	491.337	5.166	30	50	JKEA	
CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O	8448976	GMUNVSOSLUOACV-UHFFFAOYSA-N	465.590	6.574	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1F	8767354	ZUEHWFYEBDURQO-FQEVSTJZSA-N	470.294	5.268	30	50	JKEA	
CCOc1ccc(/C=N\c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1OCC	8867255	IALQRECLDNXHJL-MWLSYYOVSA-N	456.464	6.506	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9353832	KBLUNEDCHWJBDW-HXUWFJFHSA-N	479.286	5.140	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1c(Cl)cccc1Cl	13882013	OVXKWKBIXORFIL-AREMUKBSSA-N	491.418	7.450	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2	16294090	BMTWDQARBLWGBO-KMRXNPHXSA-N	483.564	5.783	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC	18285562	OIBFQQVVLVEPFR-DNOBIOAJSA-N	460.961	6.337	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	22023044	OOBCWYIOFJBKOD-JOCHJYFZSA-N	488.378	5.022	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	35913042	FYBONLHPNXWSLB-HHJKRLRDSA-N	495.666	5.554	30	50	JKEA	
CCC/C(=N\OC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@@H]([C@@H]2CCCSC2)CC1=O	101921480	KRQUFUKTQHISJB-FNWWOZHKSA-N	466.043	6.214	30	50	JKEA	
C[C@@H]1[C@@H](N2C(=O)[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@H]1C	245311012	LLHBYJHDXPSLDI-HZEBIZPDSA-N	494.529	5.167	30	50	JKEA	
CC(=NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1nc2ccccc2n1C	252679314	KRCHRYYWFMLUAP-UHFFFAOYSA-N	471.362	5.782	30	50	JKEA	
O=[N+](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	409415843	YTQNMSMMJLJMPK-UHFFFAOYSA-N	471.221	7.199	30	50	JKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525128	PZYWOHJGXDTOSP-DBYFNZDFSA-N	482.793	9.418	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1	626996	PFVRVDUZZFVWAT-UHFFFAOYSA-N	455.598	6.239	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1	861117	KXOFSJXBEJOGMY-WINIVTDRSA-N	455.514	5.891	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2scc(-c3ccco3)c2c1=O	1099208	OZEHMNXKDYMVLP-UHFFFAOYSA-N	477.394	6.186	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(C)c(C)c3)c(OC)c2)SC1=S	2994349	XUQFBXYTQBZZCH-STZFKDTASA-N	490.046	5.810	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	8413424	LHGLNBBBWJTEMC-NRFANRHFSA-N	484.369	5.226	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9353830	KBLUNEDCHWJBDW-FQEVSTJZSA-N	479.286	5.140	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	9861126	SDRRYPYJHORPCN-FQEVSTJZSA-N	472.770	5.104	30	50	JKEA	
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1	20136028	MLYNSQCWNBVWGX-UHFFFAOYSA-N	463.574	5.022	30	50	JKEA	
CCCCCC[C@@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O	2332926177	DJZXCCZVNHDZCQ-PLCSYVRGSA-N	478.585	5.889	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1	630734	JKVBIGNBJCPDMO-HFJWLAOPSA-N	475.386	6.437	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1F	797846	OQLCATRLLVCLEY-XMMPIXPASA-N	455.485	5.146	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(OC)c1	2508671	DWQISDFXSJIKPC-UHFFFAOYSA-N	478.405	5.122	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1	2553596	GEVIOABRANLDHS-DHRITJCHSA-N	474.369	5.542	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC	2771969	USMWQQWZNCAKQV-DNOBIOAJSA-N	491.584	5.027	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C(/N=N/c2ccc(I)cc2)c2ccccc2)cc1	4556591	FVFWUNAWQMROIF-JFQCYVCTSA-N	471.258	5.757	30	50	JKEA	
CCCCOc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	8444118	QLPURPXQAOVQLM-XJFCNFDWSA-N	480.608	6.786	30	50	JKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)c1ccccc1N2	9301791	OCVLJZYSDAGPFK-NPMXOYFQSA-N	497.429	5.651	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013499	KNQRJXRIGOMHCS-WINIVTDRSA-N	486.974	6.479	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	13334850	LADJWZMBZBVBSB-YEXRKOARSA-N	484.721	6.537	30	50	JKEA	biogenic,in-vitro
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1	14744205	OTCFBDRMTGFIGQ-AUSIDOKSSA-N	490.604	5.145	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCCC1	16393251	UYIBMDRVKXWPME-UHFFFAOYSA-N	453.917	5.787	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	19880989	KUQWWJYTNKBYGY-XDHUDOTRSA-N	481.976	5.367	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	35830471	AJDIJQYZAPMCFC-KDLAUNOPSA-N	484.017	5.485	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1	100550564	NGCTUNAKVUSSOH-IBVKSMDESA-N	463.549	5.395	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	100695210	RCOIUCRZRHNRMB-IBGZPJMESA-N	480.933	6.543	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1	861119	KXOFSJXBEJOGMY-PPHZAIPVSA-N	455.514	5.891	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1	1213022	LILXGZRURPDBBC-XRHLQHRESA-N	475.585	5.584	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@@H]3c2cccs2)cc1	1412687	IVDNOKNMFQRSSG-UZTOHYMASA-N	458.583	5.986	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4nc(C(F)F)cc(C(F)F)n4n3)c2C#N)C1	2791117	CWVQHLSLCOPHCF-JTQLQIEISA-N	479.503	5.941	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1	8855017	CXSWLZDCNLFVNP-FYSMJZIKSA-N	455.645	5.933	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1cccs1	8996059	XHMXHRRDVAVGLM-SANMLTNESA-N	477.029	6.787	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)s2)c1	9246586	LPLIEVJQPPVUTM-HRFSGMKKSA-N	495.641	5.395	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	9777951	UILOHAMPATUDDS-ZBLYBZFDSA-N	476.016	6.496	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC	19771105	LURUBBCVGYXTGV-BXKMTCNYSA-N	481.976	5.282	30	50	JKEA	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	20357058	FXNRREXTDICEND-UHFFFAOYSA-N	492.626	5.804	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1C#N	1064208	JGXNLGZILSUSEU-JKSUJKDBSA-N	493.942	6.253	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccccc2Br)C(C)C)cc1OC	1552220	KXOBUGZMWSPKEA-RUZDIDTESA-N	473.455	5.838	30	50	JKEA	in-vitro
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1	6181826	UPDCMGPBZOFQOU-UHFFFAOYSA-N	477.895	6.032	30	50	JKEA	
CC(C)OC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N	8857533	YJZKICLOHKKLJP-UHFFFAOYSA-N	454.548	5.491	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	19848845	ITVBCLIQLYWMMA-DCFHFQCYSA-N	499.588	5.582	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1	35973819	RJUQCBIBXYNAMX-CPTIDLKLSA-N	461.558	5.104	30	50	JKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C1=O)cn2C	263585667	LFLBYWUXEUBYRD-NJCFKQHQSA-N	481.504	5.253	30	50	JKEA	biogenic
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	709412	MMMVLXUCHWWCIQ-SOKVYYICSA-N	490.987	6.432	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccccc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	1429597	BNJWKQSFRNVKFI-SFHVURJKSA-N	465.018	6.460	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1	2727204	HSPDIFNXUFPOLG-HOYKHHGWSA-N	483.655	5.415	30	50	JKEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1	6282979	GKZMBERDROBEDI-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1	8441384	MDXPDPUNECYWGD-AREMUKBSSA-N	475.585	5.360	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013704	QFUWBHOZSNHTJE-RNWIMVQKSA-N	480.583	6.388	30	50	JKEA	
C=CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1	12363600	GWCICAPQLQHTBW-NRFANRHFSA-N	472.610	5.981	30	50	JKEA	
O=C(Nc1ccccc1F)[C@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1	12375486	JCLXJBFAAREIGF-YRUIYKTESA-N	483.515	5.307	30	50	JKEA	
C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)cc2)cc1	169982885	QKYWHQDTEWTQAU-UHFFFAOYSA-N	482.743	8.037	30	50	JKEA	
C=CCOc1ccc(Cc2nc(-c3ccc(N4CCCCC4)cc3)nn2[C@H](C)C(F)(F)F)cc1	1875347645	ASIUAEUNYZMUEB-LJQANCHMSA-N	470.539	6.214	30	50	JKEA	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1	1213020	LILXGZRURPDBBC-DNOBIOAJSA-N	475.585	5.584	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1Cl	2543143	SDHPGKWNPCORFP-DHRITJCHSA-N	457.914	5.027	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)cc(OC)c1OC)Nc1ccccc1-2	3003826	WATNPTYPZSWJGT-IBGZPJMESA-N	487.379	5.100	30	50	JKEA	
COc1cc(C(=O)/C=C/c2ccc(OC)c(OCc3ccccc3)c2)ccc1OCc1ccccc1	4571422	LNZONFCUJWIZKO-DTQAZKPQSA-N	480.560	6.758	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1	8440736	DSMLUTBGVOHHBV-CJFMBICVSA-N	465.977	5.200	30	50	JKEA	
C=CCN1C(=O)[C@@H](Cc2cccc(C)c2)S/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	16713129	IKTNOVZCHNNHBN-HWRYFGFYSA-N	463.990	5.971	30	50	JKEA	
CCCCCOc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1	32691025	ZQJGJFPZAQEXHF-COEJQBHMSA-N	454.549	6.965	30	50	JKEA	
O=C1[C@H]2[C@H]3C(=C(c4ccccc4)c4ccccc4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@@]12O[C@@]31[C@H]1CC[C@H]2C1	257355968	DYMAOHOFSOGZSB-MNZYYRGOSA-N	485.583	5.492	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc3ccccc23)s1	1166094	LOUQHTOJBDPKQE-FQEVSTJZSA-N	461.930	5.436	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2sc3c(c2c1=O)CCC3	1772296	AKVGXHNXSDUIIN-UHFFFAOYSA-N	458.608	5.775	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2061493	HGNLGRJOYUPNKW-KDYSTLNUSA-N	459.561	6.063	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2	2878385	ZJSFGYUBNSSZCL-RUZDIDTESA-N	484.581	5.907	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1	4118336	AQVQZZHIXGLARC-MKMNVTDBSA-N	458.919	5.021	30	50	JKEA	
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	95707711	HRSRZMSDVRJBEZ-UHFFFAOYSA-N	474.135	5.262	30	50	JKEA	
CCCCCCCN(C(=S)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O	100650118	XHYCIBAQHKWODT-XMMPIXPASA-N	499.652	5.916	30	50	JKEA	
CCCCCCCCCCCCCCNC(=O)C(=O)NCCCCCCCCCCCCCC	100989529	WFPGOPRUILAOFC-UHFFFAOYSA-N	480.822	8.621	30	50	JKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	245294912	BZSOAWFXTYYUTG-BVXNIFABSA-N	466.512	5.149	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1	2188640	FPHCOVJWPCAUKA-LJAQVGFWSA-N	499.651	6.746	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2758200	FHYMLBDWYCUYQH-BXKMTCNYSA-N	453.941	5.794	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC	4083653	HYNFUZRDUBKOIQ-XGCWNURASA-N	495.406	6.990	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(C(F)F)nc1SCc1cn2cc(Cl)cc(Cl)c2n1	13640451	NKLOYSYFWGCZAG-UHFFFAOYSA-N	461.324	6.805	30	50	JKEA	
CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[P+](C)(C)C	14285405	LKRUUBNORFYVBG-UHFFFAOYSA-O	453.605	8.289	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	15746197	FQBZNKAGPKHWLK-FKAPRUDGSA-N	470.572	6.897	30	50	JKEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2	19774892	ZINKTPLZHCGHAU-DEOSSOPVSA-N	496.401	5.212	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccc(Br)cc3)c2)SC1=S	22276309	NSDUQODPCZXMNY-UNOMPAQXSA-N	476.417	5.424	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCCC1)CN1CCCCC1=O	101017802	SEADNKSMNUZCPJ-HHHXNRCGSA-N	478.762	6.878	30	50	JKEA	
C=CCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	169807955	XEMFLPGDKXELSO-UHFFFAOYSA-M	473.330	8.182	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12	252428151	RDNYIXWOKCOROQ-HGADWXJCSA-N	472.585	5.437	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	2923260	BPRKNVXZKTXDAZ-BVZFJXPGSA-N	481.976	5.369	30	50	JKEA	
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1	8818282	ORADDLQDUCYHLG-ONOMSOESSA-N	469.585	6.046	30	50	JKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	12343890	RLVKPXBWNOHPLR-QHCPKHFHSA-N	460.917	5.078	30	50	JKEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCCC)cc1	12614272	KGPJPSFKRLDWSP-SANMLTNESA-N	486.572	5.075	30	50	JKEA	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1	17042814	OGGULRBMDLMXKJ-GDLZYMKVSA-N	466.581	6.081	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	19880557	NGHNNCLUXBGQGW-RNWIMVQKSA-N	479.576	5.800	30	50	JKEA	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC[C@H](Cc4ccccc4)c4ccco4)[C@H]3[C@H]3O[C@@]132	217494301	LOSMUTSGWVORLE-AXLPGASNSA-N	463.618	5.111	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(F)cc2)cc1	1204007	VGOHTPLBNNMKHL-RNWIMVQKSA-N	497.566	5.939	30	50	JKEA	
COc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2C)cc1OC	2295570	HZEIWZNHWSQYAP-BSXSKZNMSA-N	488.583	7.387	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)c1C#N	2875482	NZMONLGVAHWSEI-MSOLQXFVSA-N	459.497	5.600	30	50	JKEA	
Clc1cccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1	4528455	FZHJKYVRXRZHMU-AFUMVMLFSA-N	451.755	6.401	30	50	JKEA	
C=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc2c1=O	9353158	GKKWRYYZTYAINC-UHFFFAOYSA-N	471.969	5.896	30	50	JKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccccc1	15022271	ZBYDCQLRHRMWPK-MVYHEMRASA-N	489.568	5.598	30	50	JKEA	
C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\c1ccc(OCc2ccccc2)cc1	19835392	JURPNTGWHCXWJW-FEZSWGLMSA-N	461.609	6.007	30	50	JKEA	
CN(/N=C\c1ccccc1O)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	23115340	LNYOYICTALGMOL-QQXSKIMKSA-N	459.347	5.749	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	64858825	QIEYQUYASMRRHE-KTKRTIGZSA-N	473.764	7.369	30	50	JKEA	in-vitro
CC(C)(C)c1ccc2[nH]c3c(c2c1)CCCC3=NN=C1C(=O)Nc2ccc(Br)cc21	252612653	IUHHXVQYFVYXEL-UHFFFAOYSA-N	463.379	5.710	30	50	JKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525131	QLNPHOFFQQFVKE-DBYFNZDFSA-N	484.809	9.808	30	50	JKEA	
COc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4)cc3)nc2C#N)N(C)C)cc1OC	1857799930	OKJWUKCMLOYAIW-VWLOTQADSA-N	498.583	5.524	30	50	JKEA	
COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	893648	ORYYMAKJEWDOAQ-WTYVLRPYSA-N	472.972	6.269	30	50	JKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1OC	1168453	WGHVQTBSOJWSKZ-AKJBCIBTSA-N	460.961	6.337	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	1176433	XYGWNKFIPXTABP-NRFANRHFSA-N	473.317	5.334	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccc(F)cc1	1431989	CWBDVIIWVCGETH-LJQANCHMSA-N	462.590	6.191	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(OCc2ccccc2)cc1	8817395	HWFXCKCZXVTATB-WJOKGBTCSA-N	459.589	7.728	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(O)cc1	12343294	ICYGLAIYZZPFNC-LQKURTRISA-N	459.347	6.115	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O	12384451	CLQYYVAZUPFFOC-MHZLTWQESA-N	498.579	5.862	30	50	JKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3C(F)(F)F)n2)cc1	15162312	IWYFOHZFPVTCPJ-XODNFHPESA-N	483.454	5.294	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	27532688	ZDFKQLOBEKSSNZ-NRFANRHFSA-N	455.480	5.343	30	50	JKEA	
CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC[C@H](C)CC)cc2)cc1	100167566	GOPHHFVBBUJHNY-RUZDIDTESA-N	468.678	8.630	30	50	JKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21	100658327	IZADLECLVLKYCW-UHFFFAOYSA-N	461.389	6.627	30	50	JKEA	
C=C(C)COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)ccc1OC	217760340	FHJHVINGMFMMKY-XGFHMTJNSA-N	498.531	5.716	30	50	JKEA	biogenic
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OC(C)=O	998506	VBMRCWWDNUXMFG-AREMUKBSSA-N	462.546	5.174	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2758285	KUDCXPBHLVJKME-IQGLISFBSA-N	479.960	5.384	30	50	JKEA	
CCCc1ccc(-c2c(C)sc(NC(=O)COc3cc(Cl)ccc3Cl)c2C#N)cc1	2774302	DRDFJTMSOZFRRD-UHFFFAOYSA-N	459.398	6.872	30	50	JKEA	
O=C(CO/N=C\c1ccccc1O)N(c1ccccc1)[C@H](Cc1ccccc1)c1ccc(F)cc1	16667238	KCWXPWBDQWEEIB-CMKSJBIWSA-N	468.528	5.899	30	50	JKEA	
O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671251	JZRCRCFPVAXHHQ-UHFFFAOYSA-N	492.125	5.861	30	50	JKEA	in-vitro
CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	100332374	VMPOJWXUMCCMAZ-XLNRJJMWSA-N	499.405	5.855	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@]45O[C@]35C(=O)C[C@H]2C1	257348544	GUGKLNWZNPJYBU-ODTDFYARSA-N	458.683	6.494	30	50	JKEA	
COc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)ccc1OCc1ccccc1	2328127	WUBQVEQMKAFFSK-OGLMXYFKSA-N	472.614	6.375	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(C(C)(C)C)cc1	2544700	AXYRXEQRUDJHFA-UHFFFAOYSA-N	455.027	6.121	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2784197	QKXASHWJTVUQQU-LYZGTLIUSA-N	486.011	6.806	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	2881109	CHNGUGXUXZJFRW-CRICUBBOSA-N	479.960	5.382	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[S@@](=O)Cc3ccccc3)n2)cc1	4643072	ZBYZYRPOCGFPSE-UMSFTDKQSA-N	484.646	6.337	30	50	JKEA	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2	5296564	BVDWFQWBUUJGIF-MHZLTWQESA-N	475.585	5.456	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)cc1	9089168	LGSPYSLIWCPQOR-VWLOTQADSA-N	451.522	5.397	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1	9301449	ZORIKNVBWRJZKZ-NDEPHWFRSA-N	481.552	5.981	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1	11782647	ZEZKXUWKCSTTEF-UKTHLTGXSA-N	478.976	5.472	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	16345530	BMAJIWHHYGWCMB-MRXNPFEDSA-N	461.509	5.267	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	19535398	DVIHYYGAXGVADV-DEOSSOPVSA-N	453.579	5.184	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)c1ccc2cc(N(C)CC[N+](C)(C)C)ccc2c1	95696904	DOPJEOYTUOCZDE-UHFFFAOYSA-N	481.789	8.646	30	50	JKEA	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	107611682	HTYLLRXUMGOQFV-USUCXLSRSA-N	480.822	8.369	30	50	JKEA	
CCC[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1	245245190	BKJQDSATKUPWJM-GKIKGMKOSA-N	455.598	5.679	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O	257347798	VBDGTKHVZRWMGC-AVPNPCPESA-N	462.674	7.204	30	50	JKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@@]23C)OCCO6)cc1	257349470	OJMNATGGORNTTE-BDBVNMLISA-N	488.690	5.855	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)c(Cl)c3)C2)[C@@H]1c1ccc(C)cc1	8846362	XQQZSPAWMPYSCO-MMTVBGGISA-N	491.418	7.222	30	50	JKEA	
C=CCn1c(Cc2ccccc2)nnc1Sc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2	12363703	BNRNNXHOVYPBTR-UHFFFAOYSA-N	476.609	5.757	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)SC1=S	16662443	CLBVIAUSBOZPJC-GRSHGNNSSA-N	466.411	5.968	30	50	JKEA	
CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)cc1	16675610	RDAAYEZAXNKUTP-YGYFLSRZSA-N	484.597	5.098	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\sc2ccccc2n1C	100167194	XQCPNJBWNPFFDB-IZHYLOQSSA-N	467.745	6.456	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4417626	XTMZXQQSYZEIJB-FUFSCUOVSA-N	469.625	6.487	30	50	JKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccccc2F)cc1	8695635	CAELDANLKUNNJS-KEEVHDRGSA-N	498.554	5.900	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@H](C)C(=O)O	8855076	MVQJAKADNXIHCW-JWIGPWBQSA-N	471.553	6.010	30	50	JKEA	
O=C1C[C@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12	18068937	NXJWJCWKUJMRGK-DEOSSOPVSA-N	451.551	6.005	30	50	JKEA	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	20357298	SBGJOXJGFPVFLW-UHFFFAOYSA-N	492.626	5.804	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	97950715	KJVZDUOYLCOJLQ-OAHLLOKOSA-N	459.270	5.799	30	50	JKEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	245226792	KZFCFRZONSOCFZ-ZCSHXWBDSA-N	490.390	5.383	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@@H]2C1	257452939	JFACETXYABVHFD-FRBAZBKESA-N	464.646	6.786	30	50	JKEA	biogenic
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc12	716599	IZKNYYPDSRGIFQ-UHFFFAOYSA-N	454.544	5.263	30	50	JKEA	
Cc1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl	2067612	RYEWGRBCUCBFKE-GDLZYMKVSA-N	467.996	8.371	30	50	JKEA	
CCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	2529821	PYBCHCVNKGZCOH-UHFFFAOYSA-N	455.982	6.356	30	50	JKEA	in-vitro
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C)c(Br)c2)cc1	16393170	VGNRFNDNYRXSRC-XMMPIXPASA-N	496.401	5.477	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	25783237	SCASAAVSKZRAES-RBISFHTESA-N	495.648	6.112	30	50	JKEA	
C=C1CC[C@@H]2[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@]2(C)CC[C@H]2[C@H]1CC2(C)C	238776779	NSFVENNIBGTQJE-AHMOOTABSA-N	474.597	6.415	30	50	JKEA	biogenic
CCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@H]2SC)c(C#N)c1-c1ccccc1	1134577	ARCDRMYSNWSNEQ-NTKDMRAZSA-N	456.633	5.234	30	50	JKEA	
CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)s1	1422410	IUJANJMAGSHUGO-ZDUSSCGKSA-N	468.431	5.873	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1Cl	2543261	YFCRSZHZPRSIBT-AFUMVMLFSA-N	453.951	5.197	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F	2775563	XNDIAJUPNYILCA-SIBVEZHUSA-N	495.616	5.492	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCCCOc2ccccc2C)SC1=S	2874148	VYMDVZMCBRXURL-RCCKNPSSSA-N	460.020	5.884	30	50	JKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	4086536	AYLWUJRGKZVCLK-LMKMVOKYSA-N	484.905	7.218	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	9087923	IBPWICYXVHFGOD-MUUNZHRXSA-N	499.567	6.716	30	50	JKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(Br)c2)C3)cc1	9348940	INRNOCKTSUVHJQ-NIYFSFCBSA-N	459.387	6.737	30	50	JKEA	
COc1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1	16228228	AQQCHYJFMHOHDS-KGENOOAVSA-N	461.499	5.074	30	50	JKEA	
CCCCCCCCCCCCS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100699465	SBWHLOAEBCUOFI-HXUWFJFHSA-N	454.474	6.735	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12	239164853	NAQJXLPSNGAHHM-FMGDEVFLSA-N	462.977	5.691	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C	257348810	JBNKMIVUWXRCOY-REQLYIQGSA-N	484.765	8.119	30	50	JKEA	
C=C(C)[C@H](O)[C@@H](O)C[C@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1	605705627	WLNDANGOFVYODW-PXEPWFMNSA-N	472.710	5.600	30	50	JKEA	
C[C@H]1CN(/C(=N\c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)C[C@H](C)O1	2050025174	XYROXIYMFJQMQU-JHTBEZDJSA-N	471.601	6.804	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1132061	LDVUGYYIZARWCZ-HFJWLAOPSA-N	463.524	5.812	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1O	1135562	QRNALKLWLVOBTQ-MYUZEXMDSA-N	456.542	5.697	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccc(F)c2)cc1	2844418	SNESJKGIEDORGI-NFQMXDRXSA-N	487.527	5.532	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1OC	4081724	FDZNRUBWUYUDNE-CHAGWJKLSA-N	495.406	6.990	30	50	JKEA	
C=CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8916644	AURBOXKUZGSXTD-HSZRJFAPSA-N	462.575	5.272	30	50	JKEA	
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1	16448896	CNUYDJWLDVCCKK-UHFFFAOYSA-N	453.951	5.076	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2	20109989	UNYVNPMWKFYNBK-UHFFFAOYSA-N	478.386	5.729	30	50	JKEA	
O=C1C(=O)/C(=C/c2ccc(Br)cc2)CC=CC/C1=C\c1ccc(Br)cc1	25761696	TYCAJWLOPMQCTR-WIXPYEPBSA-N	472.176	6.167	30	50	JKEA	
C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1=O	255207219	DORJGGFFCMZTHW-YEPZBKHJSA-N	486.693	5.019	30	50	JKEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C	1772493031	NTOCRBMSRJCASZ-XORFOZPESA-N	498.689	5.020	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525124	PMYUHCNZFCGFFL-OCFJBLMMSA-N	484.809	9.664	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c1OC	1430883	ZFQCMRRZRMNYHC-KRWDZBQOSA-N	462.571	5.043	30	50	JKEA	
CC[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1	2769943	ZNHMRNYKYJGYLZ-CQSZACIVSA-N	477.540	6.034	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc2c1CCCC2	2780744	SXUQHHNFGVPKLT-UHFFFAOYSA-N	473.505	5.541	30	50	JKEA	
CCc1c(C)sc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1C#N	2840472	DJPYWHUPUQEOJL-ZDUSSCGKSA-N	476.549	6.086	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2OC)cc1	4132987	TWVVTFDTUWOAMN-KWMCUTETSA-N	456.542	5.692	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)c1	8846619	XXEUMSXFRHSRPI-LJAQVGFWSA-N	497.635	7.552	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9113616	MMUMMSYNSPZGAB-VWLOTQADSA-N	478.470	6.402	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	9185056	YPNPWDUQBSSYOO-FQEVSTJZSA-N	483.749	5.276	30	50	JKEA	
Cc1ccc(Oc2coc3cc(OCC(=O)Nc4sc5c(c4C#N)CCC5)ccc3c2=O)cc1	950228	FOCAHMFKUZZYEX-UHFFFAOYSA-N	472.522	5.333	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccc(C)o3)c2c1=O	1100425	IEVKQXFDUCSBNB-UHFFFAOYSA-N	479.583	5.146	30	50	JKEA	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	1167974	LWABYEOIBWDVTF-HSEDLZSMSA-N	470.481	5.176	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@@H]2c1cccc([N+](=O)[O-])c1	1201306	QIGAYMWEDQMZLE-AREMUKBSSA-N	485.515	6.191	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12	1461739	WBMUZSGLKARUMI-UHFFFAOYSA-N	480.560	6.555	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	2776528	DEZHYQWJMJRXND-QHCPKHFHSA-N	471.475	5.296	30	50	JKEA	
CCc1c(C)sc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1C#N	2840471	DJPYWHUPUQEOJL-CYBMUJFWSA-N	476.549	6.086	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	13334854	KPKYWYZPIVAHKU-WMNQUVFJSA-N	482.705	6.745	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	15799580	ZBBFPUTUCRMBFQ-QFIPXVFZSA-N	488.569	5.447	30	50	JKEA	
C=CCCCCCC[C@@](CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	85221266	RIXPIEWIUCWNTP-SSEXGKCCSA-N	475.629	7.231	30	50	JKEA	
CCCCCCCCCCCCNCCOCCOCCNCCCCCCCCCCCC	100730531	MZBLLOPEDGOCCG-UHFFFAOYSA-N	484.854	8.041	30	50	JKEA	
CCCCCCCCCCCCc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1	101174313	WCIBIYKKCFKMSQ-UHFFFAOYSA-N	456.674	9.520	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253531453	QCXNNNINRUAKEF-HBSDABOOSA-N	470.657	6.375	30	50	JKEA	
Cc1coc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)C[C@@H](c2ccccc2)CC3)n1	663914	WJARYPXHMIRDIZ-HNNXBMFYSA-N	472.492	5.272	30	50	JKEA	
COc1cc(/C=N/c2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccccc1	726828	SKSULVXTJVWJHF-AFUMVMLFSA-N	453.336	5.746	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	861335	YUNSTKWZNRNSQG-HRFSGMKKSA-N	471.553	5.263	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	2082297	JXJUWUZOISSIHE-DEOSSOPVSA-N	484.423	6.383	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)NC2(C(F)(F)F)C(F)(F)F	2211008	HFRQMDMZFMZJKJ-UHFFFAOYSA-N	454.798	5.372	30	50	JKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccccc2F)cc1	8695636	CAELDANLKUNNJS-WRGVRERRSA-N	498.554	5.900	30	50	JKEA	
CCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCCC)ccc2SC)cc1	14252551	OZMWNRSILHTVFV-UHFFFAOYSA-N	498.733	7.710	30	50	JKEA	
CCc1c(C(=O)Nc2cccc(/C(C)=N/NS(=O)(=O)c3ccc(Cl)cc3)c2)csc1C	20191690	QSHGPEYEHFSUJB-AFUMVMLFSA-N	476.023	5.227	30	50	JKEA	
C=C1[C@@H](C/C=C(\C)CCC=O)CC[C@H](C)[C@@]1(C)CC[C@H](C(=O)OC(C)(C)C)P(=O)(OC)OC	43762830	WGNPNUNWAOSEEA-SDKKGVAUSA-N	484.614	6.887	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@]3(CC[C@]4(O3)[C@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]342)C1	257349157	MAEFYARHNICCEE-FWKALQMESA-N	472.710	6.692	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1	2082458	MNWBOCUASXAYNJ-HSZRJFAPSA-N	472.368	5.584	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1	2228256	JGGNSFDLLDPHJU-JWGURIENSA-N	461.612	5.715	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2	2977508	MRBHLZRTIMEJBV-DEOSSOPVSA-N	474.517	5.660	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928437	RWOHTRLFXRDBOE-QFIPXVFZSA-N	481.687	6.060	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1	8916732	ARCLZXQISKCVPB-LJAQVGFWSA-N	465.597	6.350	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1OC	9110839	ZIEWIQKMVWSAOW-JOCHJYFZSA-N	494.341	5.249	30	50	JKEA	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	16513042	KPIIDQFDYMZVKO-MFKUBSTISA-N	474.318	5.927	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1	19938817	IDJXYYLKIUHQSY-VWLOTQADSA-N	464.606	5.047	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)O)cc1Br	101016823	XSQOJGZRJPOEHU-UHFFFAOYSA-N	483.531	8.717	30	50	JKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2ccc(C(C)C)cc2)C4=O)cc1	1848443048	TVKOORJYPSMSSB-OYKKKHCWSA-N	468.505	6.475	30	50	JKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1N1CCC(c2nc(-c3cccc4ccccc34)no2)CC1	1857799007	JLJQLKJUSJHWDK-UHFFFAOYSA-N	497.558	6.954	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(OC)c1O	1135563	QRNALKLWLVOBTQ-CLYVBNDRSA-N	456.542	5.697	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccs1)c1ccc(F)cc1	1451683	RIDIZZIQARIANH-GOSISDBHSA-N	454.479	5.419	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCCC2	2755746	VIJBQJPCSSTIMP-QUCCMNQESA-N	485.535	5.998	30	50	JKEA	
C=CCn1c(CNC(=O)[C@H](Cc2ccc(O)cc2)c2ccccc2)nnc1SCc1cccc(C)c1	12161451	KZJMLDDHFKZDCT-AREMUKBSSA-N	498.652	5.413	30	50	JKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccccc2)cc1Br	15798888	ZYTYWYWSEJZBFX-WYMLVPIESA-N	459.343	6.207	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1	19772481	WSJNIYSWNCQVDV-UWJYYQICSA-N	463.496	5.032	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccco3)CC2=O)N1	100557211	LOVAATYBLGJDJA-JVAFGIKQSA-N	491.584	5.151	30	50	JKEA	
CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@]12C#N	169364785	BJZOVPLVGKMJJW-XWGVYQGASA-N	467.708	5.736	30	50	JKEA	aggregator
C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C	257349173	MCXKVILHTHXERY-KQMPHNQTSA-N	460.614	6.110	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	672288	RFPYKQVIALGMBE-ONOMSOESSA-N	469.585	6.046	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1OC	709700	NAJZQLGAXXCHNT-WENCNXQZSA-N	484.596	6.471	30	50	JKEA	
COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O	2078413	GJIXWXMGICNNDY-UHFFFAOYSA-N	481.633	5.426	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1	2543260	VXFVBSKSMJXRFW-CVKSISIWSA-N	467.978	5.587	30	50	JKEA	
C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C	2544699	XCKDXFBEANEIHR-UHFFFAOYSA-N	462.406	5.422	30	50	JKEA	
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCc1ccccc1	2885050	PNLJFLGRORSHEG-XMMPIXPASA-N	462.933	5.282	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	2994377	WWJGKKZMQXWLCR-RUZDIDTESA-N	492.413	7.016	30	50	JKEA	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(Cl)cc1Cl	3002249	SPMFAAAJEHJOGO-CQSZACIVSA-N	477.417	5.956	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1	9159869	JHZVPMIYTYYROO-JRPXNJEYSA-N	482.580	6.014	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F	9472389	SIEPGEMHJDOAKI-HHHXNRCGSA-N	497.522	6.085	30	50	JKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2	9805238	ZAGAYCVLWVFETM-HWRSSNJWSA-N	474.969	6.487	30	50	JKEA	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	12412085	LWLGUKOBLJNULT-NMLDKSGZSA-N	488.343	5.488	30	50	JKEA	
Cc1cccc(OP(=O)(N/N=C/c2ccc([N+](=O)[O-])cc2)Oc2cccc(C)c2C)c1C	12462922	PBHVUDUUEWDWQR-BUVRLJJBSA-N	453.435	6.018	30	50	JKEA	
CCCCCCCC[C@@H](CCCCCC)CS(=O)(=O)c1ccc(N2N=C(N)CC2=O)cc1	100815872	NJSJZJJISRNWGG-OAQYLSRUSA-N	463.688	5.806	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(F)ccc1F	101264430	YVWIAWIEIZTGMX-CMJOXMDJSA-N	457.904	5.543	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C	257173804	XLWMRUYWHMZZTI-AXQQCHBFSA-N	482.690	5.905	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	828725	IAGJIEMAHFCLSV-XMMPIXPASA-N	478.386	6.626	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	848041	WAEMYDGMLNXCGQ-KDYSTLNUSA-N	474.601	5.076	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3C)c(OCC)c2)SC1=S	2863964	MCEZCUDGIPLQAV-DEDYPNTBSA-N	460.020	6.013	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CCC3)cc1	8445086	DJOOGCSJMPZRTB-LJAQVGFWSA-N	465.597	6.350	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1C(c1ccccc1)c1ccccc1	8969782	MPOOFUQLSQJVMC-UHFFFAOYSA-N	470.598	5.384	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	10013515	NPCIEHZMDIKUAQ-NGOKVRLYSA-N	482.555	5.835	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1	16247213	VFCJQLGBMXXXKI-XNMGPUDCSA-N	499.563	5.032	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(C)ccc2OCCOc2ccc(Cl)cc2Cl)SC1=S	22358361	LKXHMDXACPSZRK-NDENLUEZSA-N	480.438	6.147	30	50	JKEA	
N#Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(Cc4ccco4)C3=O)o2)cc1	252597257	CQSOKEVYNLIDGY-HOOGSHDOSA-N	451.507	6.215	30	50	JKEA	
COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O	252612390	IRSNMXQBKBYWLF-QGXLXXHPSA-N	493.629	5.087	30	50	JKEA	
C=CCc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(OC)c1OCc1cccc2ccccc12	2823016	GKVUSYCEBDQYCS-JLPGSUDCSA-N	475.635	6.377	30	50	JKEA	
Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)c3ccccc34)c2)cc1	8969598	YWDRMBFBCDMLMT-SANMLTNESA-N	489.571	6.152	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C)cc2)cc1C	16700990	JQOUIQRHNSNOMH-DEOSSOPVSA-N	451.563	5.097	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([C@@H](C)CC)cc3)c(OC)c2)SC1=S	22242107	NYAVXTDYBZHWRB-SNFPTOCBSA-N	483.655	6.054	30	50	JKEA	
O=S(=O)(Oc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1)c1cc(Cl)ccc1Cl	25559050	MPTGZGQMLDDKMZ-RPPGKUMJSA-N	474.287	6.531	30	50	JKEA	
CC(/C=C/C(=O)c1sc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)nc1C)=C\c1ccccc1	25585547	SELOFICPIYBCBN-MGMVUIRKSA-N	492.582	5.329	30	50	JKEA	
CCCCCCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	169817977	RMCGDGIGQJQINH-UHFFFAOYSA-N	463.253	5.517	30	50	JKEA	
Clc1cccc(-c2nc(N/N=C/c3cnc4ccccc4n3)nc3ccc(Br)cc23)c1	252498985	RSMBYKJFPUDWIK-UVHMKAGCSA-N	489.764	6.102	30	50	JKEA	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@@+]1(C)CCCC[C@H]1C	253389817	LSPUOZQEYNSVSJ-GASKQOMHSA-N	456.691	6.683	30	50	JKEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5nc3O)CC(=O)O4)C2=O)cc1	263586938	ZWXFZFRCOZFFGI-ULDGNCBVSA-N	495.487	5.015	30	50	JKEA	biogenic
CCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	1775977624	ZYESCNDIHYGRBI-UHFFFAOYSA-N	478.098	7.812	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1	717057	GUWMUNDKCSHCIM-JOCHJYFZSA-N	452.348	5.160	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1Cl	1117588	DVHKDBMXCKXTFD-UHFFFAOYSA-N	481.778	5.417	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(Br)cc1	1191902	KCEOBCCLBYLLCT-FQEVSTJZSA-N	493.323	6.154	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1211199	OQRNTKBEUVJTSU-ACSYHNTCSA-N	497.551	5.914	30	50	JKEA	
C=CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O	2813140	CLUXENWDSZTHEX-GRSHGNNSSA-N	450.343	5.803	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccc(F)c2)cc1	2844419	SNESJKGIEDORGI-HRFSGMKKSA-N	487.527	5.532	30	50	JKEA	
COc1ccc(/C=N/Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)cc1	8872080	WKAFZWHZAORRSQ-MUFRIFMGSA-N	494.477	5.737	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC	16730881	MOHWSBKDXWHNOE-QFIPXVFZSA-N	499.350	5.184	30	50	JKEA	
N#Cc1ccc(Oc2ccc(/N=N/c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N	22205266	XTLGADJWZAIAEU-JEIPZWNWSA-N	466.460	7.173	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499830	PCQOCZFRNWALDD-OEPKYNSYSA-N	455.683	5.942	30	50	JKEA	biogenic
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	853882	BETWZARPZFSNTM-AJTFRIOCSA-N	484.983	5.840	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	1203295	MVMLAIXRVATISP-DCFHFQCYSA-N	487.596	5.551	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12	2757659	ALNREXGABLYHAY-MUAVYFROSA-N	497.660	6.498	30	50	JKEA	
COc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)cc1	2793327	QCHNZYPDOZDFAI-FQEVSTJZSA-N	474.626	6.611	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2C)SC1=S	2851984	OHEZNPOCLIABEQ-XDHOZWIPSA-N	460.418	5.724	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])s1	8396118	XONRYUBXODFUQR-AREMUKBSSA-N	487.581	6.042	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1	8915016	UWGDWUSPJZSZHY-JOCHJYFZSA-N	490.537	5.252	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12447665	UGWXEXUCVFLPAR-AFMDSPMNSA-N	472.585	6.196	30	50	JKEA	
CCN(CC)C(=O)CSc1nc(-c2ccc(OC)cc2OC)cc(-c2cccs2)c1C#N	13882003	QOWIMFCRAKPPOB-UHFFFAOYSA-N	467.616	5.326	30	50	JKEA	
Cc1cc(C)c(Cc2c(C)c(/C=N/O)c(C)c(-c3c(C)cc(C)c(/C=N/O)c3C)c2C)c(C)c1/C=N/O	102206893	HEPIDLVQZBIIFB-FFVAXVHYSA-N	499.655	7.144	30	50	JKEA	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1	253499878	QLMCYKSYVNYOKN-YANZGTNESA-N	484.677	5.854	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1	812881	KFKSXBDXVHNGBS-WRHNGFHOSA-N	464.521	5.781	30	50	JKEA	biogenic
CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	1795604	IMDFZWSDHGPNHO-QFIPXVFZSA-N	474.007	5.455	30	50	JKEA	
COc1cc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc(Br)c1OC	2834298	XLXQJDIYKBOSKZ-NVNXTCNLSA-N	484.824	6.023	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	13067946	OITGWMVIUFAXKC-NDEPHWFRSA-N	493.607	6.425	30	50	JKEA	
N#Cc1nc(-c2ccccc2)oc1NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2	170623672	FMRWIKQSBVXSBN-UHFFFAOYSA-N	475.596	6.479	30	50	JKEA	
Cc1cccc(CCn2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)c1	1776005398	IJSKIOGASUWRMR-UHFFFAOYSA-N	465.944	5.913	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(Br)cc1O	851461	VEABXXDMAWGCAL-VWLOTQADSA-N	478.386	6.626	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1	2775858	URKCDUIUQVZMJP-NLFFAJNJSA-N	465.590	5.484	30	50	JKEA	
O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(-c2nc3ccccc3o2)cc1	2975310	PCDZRVUZIXTYIW-UHFFFAOYSA-N	484.327	6.088	30	50	JKEA	
CO[C@](F)(C(=O)Oc1cc(Oc2cc(C(F)(F)F)ccc2Cl)ccc1[N+](=O)[O-])C(F)(F)F	3616916	HILVYSGUJGTKOF-OAHLLOKOSA-N	491.699	5.839	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	3871832	SGTNSNPWRIOYBX-MHZLTWQESA-N	454.611	5.093	30	50	JKEA	biogenic,fda
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	9353407	YAKRUMJBDUAHQL-BNHRFMORSA-N	493.651	6.843	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013602	FRZPQJFXFXVALN-SKCUWOTOSA-N	466.556	6.134	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCC	13568480	XZXWYMFVVPVCCL-RUZDIDTESA-N	453.579	5.328	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	16293847	UCUQRCSFHUKVTB-JIPXPUAJSA-N	498.535	5.601	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc(Br)c1	16993734	CYEXUPQWMKTORV-HXUWFJFHSA-N	465.351	5.346	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	19827915	CQMPUAJUSILMGV-HSZRJFAPSA-N	466.375	5.203	30	50	JKEA	
COc1ccc(/C=C/C(=O)C2(C(=O)/C=C/c3ccc(OC)c(OC)c3)CCCCC2)cc1OC	95557239	NQDROBVIYYEMDQ-WFYKWJGLSA-N	464.558	5.536	30	50	JKEA	
CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCC	100307567	BLCUZCCTSBVFSV-LAPDZXRHSA-N	490.945	13.676	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Br	654272	MHKFYGWFLFIVPN-UHFFFAOYSA-N	459.380	5.858	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	1183908	JUGMOJUSEPIIQE-QLXKLKPCSA-N	493.625	5.613	30	50	JKEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(Br)cc1	2960688	XPGWHTQPIJCPFX-UHFFFAOYSA-N	463.327	5.889	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4067777	FSBNZSKYWAQZFY-DWACAAAGSA-N	489.612	5.797	30	50	JKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1cccc(N)c1	12343297	GLPDOPLKXDWQKR-MUFRIFMGSA-N	458.363	5.991	30	50	JKEA	
C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)c2C#N)C1	13641178	IIPXLUKWQQTBEF-HNNXBMFYSA-N	480.549	6.460	30	50	JKEA	
C=C(Cl)Cn1c(=O)c(CN(C)[C@@H](C)c2cc(-c3ccccc3)[nH]n2)cc2ccc(SC)cc21	14999825	UKIOPFKFEBOJME-SFHVURJKSA-N	479.049	6.059	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1C(F)(F)F	20235526	PZNRPQPRYKVIOC-XDHUDOTRSA-N	485.502	5.639	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3Cl)c(OC)c2)SC1=S	22229211	DXQCRGCXIHUGIA-ZHZULCJRSA-N	461.992	5.194	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	27547000	NPCIEHZMDIKUAQ-WTYVLRPYSA-N	482.555	5.835	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97994413	OMOJWZLCMIACIL-INIZCTEOSA-N	483.849	5.444	30	50	JKEA	
COC(=O)c1ccc(/C(=N\C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1	200159907	CPJLYWDEHRILQP-KOEQRZSOSA-N	478.542	5.327	30	50	JKEA	in-vitro
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533346	ILBQPUONEWYHNJ-VMQDIAFOSA-N	456.652	5.061	30	50	JKEA	biogenic
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	801154	GKXRCCJVLNUUMQ-RUZDIDTESA-N	489.955	5.200	30	50	JKEA	biogenic
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)SC1=S	2843854	RKXMAFICAVRQCW-XDHOZWIPSA-N	480.438	6.358	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)SC1=S	2847930	LEGQPIVAZLMFCF-XDHOZWIPSA-N	490.444	5.732	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1c1ccccc1	2972978	QTALODMHAACPOM-XMMPIXPASA-N	499.408	6.113	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	9635831	VYDGABXILLTDJM-DWXRJYCRSA-N	477.626	5.994	30	50	JKEA	
Fc1cccc(Cl)c1-c1nnc2ccc(N/N=C/c3c[nH]c4ccc(Br)cc34)nn12	12428417	LPXCWWVMGMGKOM-KIBLKLHPSA-N	484.720	5.274	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc(=O)c1[C@@H]2c1cccs1	16286259	BQSMMSLWMVMLBF-LJQANCHMSA-N	494.598	5.233	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	19805425	POBPEYKRVDDYQW-PIKZIKFNSA-N	487.596	5.638	30	50	JKEA	
CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)c(Cl)c3)cc2)c1	100789713	QLAIDSLYTLUKKU-QXMHVHEDSA-N	489.380	5.805	30	50	JKEA	
CC1(C)OB(c2ccccc2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C	257355175	OJFYKTGJRXTBRH-UHFFFAOYSA-N	474.210	5.667	30	50	JKEA	
C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccccc2)N(c2ccccc2)C1=O	820494528	MNMFGFZYYMURHD-XHQBQSIQSA-N	491.410	6.823	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	717033	GROCIZPIUGGMEV-ODCWNRFASA-N	462.571	5.753	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1	861289	PQTPDBSZUDZSJT-DWACAAAGSA-N	488.628	5.322	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1	952431	RFBBKVPQXZRWPI-DEOSSOPVSA-N	451.950	5.450	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(O)c1[C@H]2c1ccccc1[N+](=O)[O-]	959792	BVQXGFJKUAYKBA-FQEVSTJZSA-N	488.569	5.583	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2059178	IZIDYDIQSXVJIV-UZUQRXQVSA-N	470.396	6.307	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1	2190945	NJXVZPFLOKJMLC-UZUQRXQVSA-N	488.074	6.059	30	50	JKEA	
CCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2	2876963	WPMVATMBRTYWGC-UHFFFAOYSA-N	470.053	6.834	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1F	2884862	UQNWUZRSFJSGMD-UHFFFAOYSA-N	489.414	5.887	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8415135	NGJDKESZEKWEHB-QHCPKHFHSA-N	484.518	5.957	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	8415320	XCKVSQYTYXBRCS-DEOSSOPVSA-N	498.545	6.347	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1	16293740	BXNIPQMSGDYRKR-HSZRJFAPSA-N	468.519	6.257	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2	16346894	DHZIGSQQEIXIPZ-QFIPXVFZSA-N	471.582	5.192	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)c([N+](=O)[O-])c2)cc1OC	19791208	AWXFXQWURIPOFP-XGCWNURASA-N	487.512	5.297	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	19805420	POBPEYKRVDDYQW-KMRXNPHXSA-N	487.596	5.638	30	50	JKEA	
O=C(CO/N=C\c1ccccc1)N(Cc1ccccc1)[C@H](Cc1ccccc1)c1ccsc1	23549966	DTKPTHIWYFIZEF-OHYDGAEDSA-N	454.595	6.111	30	50	JKEA	
CCCCCCCCCCCC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97976998	WPPRQWRXRNCLEI-IBGZPJMESA-N	466.837	6.740	30	50	JKEA	
CN1/C(=C2/S/C(=N\c3ccc4c(c3)OCCO4)N(c3ccccc3)C2=O)Sc2ccccc21	100500458	SRNRQOIJNXBKEL-SLJQUXCSSA-N	473.579	5.637	30	50	JKEA	
C=C1CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)oc1=O	207058532	VDURTFXVMLMCFA-GISJPLNESA-N	456.623	6.573	30	50	JKEA	biogenic
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	253531183	SKYIWOGZYIRINV-ARSDTWAOSA-N	483.737	6.578	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1	4047617	QZGXPDVTQHHTCZ-AKJBCIBTSA-N	465.380	6.982	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	4065194	MSQSBWDAWPKGEI-GKVSMKOHSA-N	468.906	7.338	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(Cl)cc3Cl)c2C#N)cc1	8809686	CYRLCGKRJPVJMQ-UHFFFAOYSA-N	477.416	7.895	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013773	GQXORBXKEGXFOO-DFBJGRDBSA-N	458.558	5.888	30	50	JKEA	
C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br	15769495	FRBUQWPCNHONOX-YBEGLDIGSA-N	484.202	6.212	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2	16346245	XCLFRLMOSBRLLD-JOCHJYFZSA-N	471.582	5.192	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2	16346890	DHZIGSQQEIXIPZ-JOCHJYFZSA-N	471.582	5.192	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc(C(F)(F)F)c2)o1	19880647	ADPSFEJLKAALEO-UHFFFAOYSA-N	483.530	6.939	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950742	UTLBZSSSMCSEAV-OAHLLOKOSA-N	491.628	5.876	30	50	JKEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc13)[C@H]1C=C[C@H]2C1	101021563	GKYIPPSGDCFEDA-WKZAPKIRSA-N	464.352	5.137	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1	101124551	MVTVCNPIGGBAHB-OILDRBDJSA-N	483.655	6.453	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c3N[C@@H](c3ccccc3)C[C@H]4C(F)(F)F)c2C#N)C1	239433616	YEEVSZGFDDBJKC-YHBQJITHSA-N	485.535	5.854	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@]4(C)CC[C@H]32)C1	253531303	GCNCNCPWKSDMMJ-BUFBLCMESA-N	450.623	5.921	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	688616	BPHCQRORSSKORX-HHHXNRCGSA-N	465.553	5.789	30	50	JKEA	
Cc1cc(C)nc(/N=C(/NC(=O)NC2CCCCC2)Nc2ccccc2Sc2ccccc2)n1	1862473	UIZCZIPQCUKRIH-UHFFFAOYSA-N	474.634	5.976	30	50	JKEA	
CCCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2773555	MZFMIPKWUNAEMR-UHFFFAOYSA-N	491.616	7.917	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O	12411365	LMDSCQMKUQOMGG-MYUZEXMDSA-N	485.540	5.987	30	50	JKEA	
CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2ccc(C)c(C)c2)c1C#N	13641032	IGGFWPDVYGWLFS-UHFFFAOYSA-N	475.492	6.021	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	16426697	RXRYAOOHVJUQOQ-LFPIHBKWSA-N	477.542	5.740	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	19772456	MTWHQAGVRJHPHU-YIXXDRMTSA-N	471.597	5.680	30	50	JKEA	biogenic
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O)Nc1ccccc1	22258413	UNRXBJJQZQIXBZ-SAMQYFKISA-N	487.368	5.204	30	50	JKEA	
O=C(N[C@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccco1	27025784	LVZKQAGNGMRABP-NZYROCMPSA-N	452.725	5.231	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12	252428152	RDNYIXWOKCOROQ-JQGBJIGWSA-N	472.585	5.437	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O	709614	RCAUWRILWVSLSD-CHAGWJKLSA-N	486.524	5.118	30	50	JKEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1cccc2ccccc12	986818	UDLJMPAIJRHBPR-TXYDOONASA-N	457.599	5.911	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2059506	BNSRQJJDJVKWHB-UUOWRZLLSA-N	470.396	6.307	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)c1	2542728	LVZDTQZFRBIHOC-ZVHZXABRSA-N	468.376	5.297	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C2=C1CCCC2=O	2997422	XTMVGYZRBFYUFJ-UHFFFAOYSA-N	491.609	5.196	30	50	JKEA	
CC(C)(C)C1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1	4547728	KLTHNBZZBYYMRE-KLCVKJMQSA-N	488.263	7.704	30	50	JKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)N(C(=O)C(F)(F)F)c1ccccc1N2	9041054	WEYSXVKKUBNLON-CMJOXMDJSA-N	497.429	5.651	30	50	JKEA	
COc1cc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)ccc1OCc1ccccc1	9108963	RACAGRPPZCSNDJ-WGOQTCKBSA-N	459.575	5.143	30	50	JKEA	
Cc1cccc(C)c1/N=C1\S/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1	12462884	WOMWPEDTHBBYNK-BNUIPMERSA-N	463.400	6.875	30	50	JKEA	
C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1	26835929	WLNDANGOFVYODW-XCXJHVMUSA-N	472.710	5.600	30	50	JKEA	biogenic,in-vitro
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1	100864241	FNXJEQANBWIXSM-DYCNOPEISA-N	497.682	6.323	30	50	JKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OC	253399652	DEFQABIKCAYLGG-JOCHJYFZSA-N	482.532	6.173	30	50	JKEA	biogenic
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c2ccccc21	253407013	JLJVRARKGQUSCN-YICJJFKUSA-N	475.500	5.663	30	50	JKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	257198934	MHIYJJQLLXOWKA-UHLWLBCNSA-N	496.732	7.438	30	50	JKEA	biogenic
CC1=CC(C)(C)N2C(=O)/C(=N/Nc3nc(-c4ccc(Br)cc4)cs3)c3cccc1c32	1857526183	VJZVSSGBZPYZSC-LGUFXXKBSA-N	479.403	5.931	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C(=O)O)c3ccccc3)c2C#N)cc1	1813617	IFMGTLTZCRHHQT-VWLOTQADSA-N	452.535	6.214	30	50	JKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N	2274783	VZPDTXHKDCYRME-UHFFFAOYSA-N	470.981	6.924	30	50	JKEA	
CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC[C@H](C(C)(C)C)C2	8448637	RVBNICFYUHNJQT-HNNXBMFYSA-N	456.633	5.447	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccc(Br)cc2)c1	8914220	AHEQBBNIOJWYTR-NTEUORMPSA-N	467.315	5.582	30	50	JKEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S	9319063	FAZHUQWYBHQSCM-QGMBQPNBSA-N	460.195	5.101	30	50	JKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Cl)cc(Cl)c2O)C(=O)C1	100004692	HYPXKULHEOOXLG-GOSISDBHSA-N	453.362	5.558	30	50	JKEA	
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)OC1(CCCCC1)CC3=O	217966189	AOLIKKPEJZFTQC-HXUWFJFHSA-N	462.542	5.759	30	50	JKEA	biogenic
C=C(C)Cn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCCC3	641515	HYBODNCPTPOPSM-UHFFFAOYSA-N	453.633	5.261	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1	719829	OXIVWMAVUPUMCJ-CHAGWJKLSA-N	460.961	6.337	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1Cl	970936	MVNKIAJLZUVJRU-XCLFUZPHSA-N	458.341	5.241	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	1074670	JYSFLFCDAHZSKZ-IBVKSMDESA-N	479.020	5.719	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	2082296	JXJUWUZOISSIHE-XMMPIXPASA-N	484.423	6.383	30	50	JKEA	
Cc1nn(C)c(C)c1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CC[C@H](C(C)(C)C)C2	4510853	HDPOBDCJMXPXEC-FLOSOGMCSA-N	454.684	6.063	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	8440099	LWCBJAUGPAALQU-QFIPXVFZSA-N	461.562	5.678	30	50	JKEA	
CCCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	8444092	RICWMZPGFQLAOW-UVDDSOTQSA-N	496.607	6.405	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	15837643	AHQZQOQIYNMVNV-DCFHFQCYSA-N	497.526	5.734	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC=C)C2=O)cc1C	19878973	WVWHPWCMHVRWPW-XQNSMLJCSA-N	473.623	5.800	30	50	JKEA	
N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1	40424136	BQEDZLDNNBDKDS-UHFFFAOYSA-N	466.629	5.224	30	50	JKEA	in-vitro
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	718094	NFZPJTXWBBCGAD-SSOJOUAXSA-N	482.527	6.687	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	853893	XDQBBUGOILMFQN-PWUYWRBVSA-N	479.576	5.800	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1	872427	BMWOVLUZRQKWAA-HHHXNRCGSA-N	454.526	5.521	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccc4ccccc4c3)C3=C2CCCC3=O)sc2c1CCCC2	1430719	WQMCLNLEYLKKKR-OAQYLSRUSA-N	452.579	6.179	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cccc(Cl)c2Cl)o1	2067810	GXVKQCWMPXLBKJ-NDEPHWFRSA-N	488.414	8.716	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(Br)cc1	2856725	OVAQHHNACLAINX-UHFFFAOYSA-N	493.814	5.286	30	50	JKEA	
Cc1ccc2sc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)cc3)nc2c1	3087858	AGGJJJIQKRBHSN-KBKYJPHKSA-N	485.834	7.761	30	50	JKEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl	8424634	BQXUIRRMNMESNI-UHFFFAOYSA-N	463.047	5.358	30	50	JKEA	
COc1cc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3o2)cc(OC)c1OC	9030814	FNWPHXUKUZWTMZ-PDGQHHTCSA-N	460.442	5.185	30	50	JKEA	
COc1ccc(-c2cc(-c3cccs3)nc(S[C@@H](C(=O)O)c3ccccc3)c2C#N)cc1	9086402	FMPHCYCAGGIJDZ-HSZRJFAPSA-N	458.564	6.275	30	50	JKEA	
C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1csc(-c2ccc(C)cc2)n1	20394192	HIGVCSLQOAJCMB-UHFFFAOYSA-N	476.715	6.947	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97977051	AYBFPIRHQXTZIQ-SFHVURJKSA-N	482.905	5.935	30	50	JKEA	
C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCCCCCCCC	101012095	JKEUADQYNFCOAQ-UHFFFAOYSA-O	451.804	8.187	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253499400	GCYZHONUJBNDJH-PBEACLBFSA-N	455.727	7.465	30	50	JKEA	biogenic
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Cl	1075227	ZKQVCXVBDTYCEA-DCFHFQCYSA-N	492.015	6.196	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1130155	GDILGTLATOCCCK-ZTEVPRNISA-N	495.978	5.563	30	50	JKEA	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC	2818477	YPIXXYHGJKXFFJ-AQTBWJFISA-N	473.392	5.017	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	2845000	JCOWTPNZQQDCGX-BXKMTCNYSA-N	498.392	5.901	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	4067503	QYBGQORRBVUCPB-BCHFMIIMSA-N	496.003	5.672	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc(Br)c3)cc2)SC1=S	8399023	WYUYHNVVRYKUGD-GZTJUZNOSA-N	460.374	5.056	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(F)c1	8846348	HJVDHUXLZCNWGS-BNHRFMORSA-N	496.626	7.615	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	10013460	BBJBEHMLRJWLDJ-NRFANRHFSA-N	494.053	5.345	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(NC(=O)c2ccccc2)cc1	13839510	UCTCWUINTUPKEN-UHFFFAOYSA-N	483.597	5.423	30	50	JKEA	
CC#Cc1cc(CCCCCCCCCCCC)c(C#CC)cc1CCCCCCCCCCCC	100133652	QCWGPRMXEPJPFN-UHFFFAOYSA-N	490.860	11.356	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	252625089	QCXNNNINRUAKEF-DZKMKLFISA-N	470.657	6.375	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1211197	OQRNTKBEUVJTSU-WRONEBCDSA-N	497.551	5.914	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1	1461738	BTLSQYQZJFKXPT-UHFFFAOYSA-N	458.554	6.101	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1	2190485	PAUMZUYVXBNOEQ-XMMPIXPASA-N	467.512	5.191	30	50	JKEA	
N#C[C@@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1	4546844	QOLIGMGGCCDCOI-XZOQPEGZSA-N	478.806	8.464	30	50	JKEA	
C[C@@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c(C#N)c2C1	9860905	KASVCBMQFRDCIL-XWBAKMMSSA-N	450.563	5.141	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Br)cc2)cc1F	16732124	HWJAVZZUAGVDTR-NRFANRHFSA-N	481.321	5.070	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1	20100629	SYAXXAWGBKKPHN-QFIPXVFZSA-N	491.415	5.231	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NCc1ccco1)[C@H]2c1cccnc1	1123568	FNSPKZVMACUPCG-DEOSSOPVSA-N	458.587	5.366	30	50	JKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC	2075918	PJGGLAYWTRSNAU-UHFFFAOYSA-N	452.591	6.274	30	50	JKEA	
O=C(Oc1cccc(/C=N/NC(=S)Nc2cccc(Cl)c2)c1)c1ccc(Cl)cc1Cl	2542687	MDAQNFDQUFJWAF-BRJLIKDPSA-N	478.788	6.187	30	50	JKEA	
C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1	2859430	GHVNLWJHYZBHBO-UHFFFAOYSA-N	482.034	6.094	30	50	JKEA	aggregator
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	19229225	OKQYIZXNWJOKSH-NRFANRHFSA-N	458.396	5.539	30	50	JKEA	
CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1ccccc1C)c1ccccc1	169820030	VMAVXDAHCYWICW-LJAQVGFWSA-N	465.798	8.634	30	50	JKEA	
O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2cc(F)c(F)c(F)c2)C3=O)O1	252494232	NOYCRUWAIXNMLR-PZEXIZOFSA-N	489.405	5.415	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnc5ccccc35)CC(=O)O4)C2=O)cc1O	253412876	SJBUJXPYPGGORF-HTAGGTJDSA-N	465.461	5.006	30	50	JKEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O	263584814	BBQXKYBYDNBVFM-QRAWFLTRSA-N	465.461	5.006	30	50	JKEA	biogenic
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2cc(Cl)ccc2o1	1117738	PQUFAIPMYHQERC-UHFFFAOYSA-N	454.939	5.270	30	50	JKEA	
CCOC(=O)c1c(C)n(C)c2ccc(Oc3nccc(Nc4ccc(OC)cc4)c3C#N)cc12	1193087	SJOWEORQDOILNS-UHFFFAOYSA-N	456.502	5.475	30	50	JKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	8432431	BRTVRXPAFKPDLP-GKVSMKOHSA-N	452.451	6.824	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1cccc(F)c1	8437412	WLVZMHHVEDPKMC-SANMLTNESA-N	499.538	5.545	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	9635641	UUWFDEVABYCSCA-CLOONOSVSA-N	497.682	5.805	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416406	GIRVLPDMTXJFNH-OWJWWREXSA-N	464.587	5.949	30	50	JKEA	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3Cl)C(=O)N=C2O)cc(OCC)c1O	15822069	KNUSMYZJNDLIJU-OQLLNIDSSA-N	461.301	5.333	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(CC)cc2)cc1	16731051	WCQYTBHBBIGJOF-NRFANRHFSA-N	477.586	5.406	30	50	JKEA	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	17145791	GQJYPDOXMYJNJU-HHHXNRCGSA-N	452.554	6.152	30	50	JKEA	
CCN1C(=O)/C(=C/c2ccc(OC)c(CSc3nc(C(F)F)cc(C)c3C#N)c2)SC1=S	20568671	VQASAERKXUVWFI-NVMNQCDNSA-N	491.610	5.721	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	35973761	MXVLQFLCMMMBMC-YXLNAYJUSA-N	459.586	5.789	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCCOCCO[P@@](=O)(O)OCC[N+](C)(C)C	64858369	NPLMVGGTFDUQHL-SEYXRHQNSA-O	478.675	6.880	30	50	JKEA	in-vitro
O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	217997534	NQYZOKBITFGBKT-QERUCQRHSA-N	476.488	5.113	30	50	JKEA	biogenic
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccc3c(c2)CCO3)c2nc3ccccc3nc12	1776006721	ZFQLFSPSUOFDCM-UHFFFAOYSA-N	493.954	5.539	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1	648552	RVRCHXNWHVSBGD-VWLOTQADSA-N	479.548	5.190	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	648716	GJTRSBXINKHEQZ-VWLOTQADSA-N	481.976	5.459	30	50	JKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	709520	DLADOAYNOOCYAW-QUGAMOGWSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1	781628	GEZUYJWXMVRHHQ-XHCCPWGMSA-N	475.560	5.682	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC	1199106	GVTYCMUGGLAXPI-JOCHJYFZSA-N	483.442	5.506	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1201196	PYUVLCIZCNALHK-CRICUBBOSA-N	479.960	5.382	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1	1204019	VGOHTPLBNNMKHL-IADCTJSHSA-N	497.566	5.939	30	50	JKEA	
O=c1c2ccccc2nc(S)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	2820241	ZEMGYHSVFJCEMM-VULFUBBASA-N	457.946	5.074	30	50	JKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(F)cc2)cc1	2963223	JTTJCIXUEGISKI-RBBQXQBVSA-N	491.606	8.225	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	16399424	YUKKGPMZXVCBGI-HXOBKFHXSA-N	461.612	5.513	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	35817476	BUPHCGUYSWBRJK-FMISHOMQSA-N	493.987	5.772	30	50	JKEA	
CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(Br)cc1	102277842	ADVMMVMIWOSHNK-NFRVRCPLSA-N	453.380	5.664	30	50	JKEA	
CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC/C(=N\O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O	252694093	HYYIFEJGPOPWTL-OUCIFVECSA-N	469.710	7.234	30	50	JKEA	biogenic
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(F)cc1	1459848	FQJRLAAISVFINN-JRPXNJEYSA-N	483.587	6.202	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	2829850	GFHDNHMPNXAMIZ-QHCPKHFHSA-N	481.614	5.002	30	50	JKEA	biogenic
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1	2849453	ABIAONRBDLIDLI-PMOQBDJRSA-N	493.625	5.242	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	8413611	KNWTVQAZCYDKGG-HHHXNRCGSA-N	479.580	6.117	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	8780570	ZNQICFGVZMWKEK-BCHFMIIMSA-N	496.003	5.290	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	16392977	TZHVCRHBFMAKOI-WVXBCFDCSA-N	496.607	5.759	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC	36047511	UPKUJPCIYRQYEF-ADLZZSLISA-N	475.585	5.407	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1	681718	INPCCUYFMCUOJH-DXPJPUQTSA-N	475.932	6.236	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	848016	NFXOEKCCTFJGGL-FYBSXPHGSA-N	493.603	5.843	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC	1214947	OZDYSMFTQQHNRK-CBZJRKILSA-N	460.961	6.337	30	50	JKEA	
N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)oc1ccccc12	4196503	FGYIMNPWISKZOY-UHFFFAOYSA-N	461.477	5.727	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	8984586	VPUNYVFZTVUNLI-AREMUKBSSA-N	495.616	5.491	30	50	JKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1	19707739	MEHCSYAKAYDHLJ-UHFFFAOYSA-N	485.635	6.142	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC	19770328	DJLBAKDCUUWTDK-DOUBQNQPSA-N	480.004	6.052	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1	20082876	VOOJWUASBJJFMN-QHCPKHFHSA-N	470.635	5.011	30	50	JKEA	
CO[C@@H]1C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C(=O)[C@@H]1OC	95851255	MDLQEORKYVBTDV-UROWFDBISA-N	456.667	7.021	30	50	JKEA	
O=[N+]([O-])c1ccc(NN=C(N=Nc2ccc(I)cc2)c2ccccc2)cc1	254397360	FVFWUNAWQMROIF-UHFFFAOYSA-N	471.258	5.757	30	50	JKEA	
CCNc1cc2c(cc1C)[C@]1(OC(=O)c3ccccc31)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1O2	725326494	GHPDUBPWQBBRPG-GDLZYMKVSA-N	483.373	5.294	30	50	JKEA	
COc1cc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	628686	UQFVPSHNJUVAGL-SANMLTNESA-N	491.584	5.060	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc2ccccc2n1	1049029	CKILHABSAPEGCI-UHFFFAOYSA-N	470.385	5.717	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC	1152006	DGBNRVDBPSDMMN-UZTOHYMASA-N	491.584	5.026	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	1204489	XWGUQDPBSHLKEI-CCLHPLFOSA-N	492.015	6.196	30	50	JKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccc(OC)c(OC)c4)n[nH]c3=S)ccc21	2612889	AHJGRQLGQJNBPQ-CVKSISIWSA-N	457.559	5.635	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	9185052	YPNPWDUQBSSYOO-HXUWFJFHSA-N	483.749	5.276	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(O)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9861328	WFIYDQIPVCZRIO-WBBHLRKXSA-N	486.571	6.603	30	50	JKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1	14742938	VEBCVDADNIGFMH-HXUWFJFHSA-N	492.620	5.197	30	50	JKEA	
COc1cc(C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CC(C)(C)C2)cc(OC)c1OC	2584066	RUQRCEIDXVSQAV-UHFFFAOYSA-N	487.530	5.170	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	2776527	DEZHYQWJMJRXND-HSZRJFAPSA-N	471.475	5.296	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(Br)ccc1F	2844592	RHLIUDHUUOIWOW-JLCFBVMHSA-N	488.328	5.262	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(Cl)cccc2Cl)cc1	4080501	XHVLEHMTUKFUMG-DXPJPUQTSA-N	465.380	6.982	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(O)nc(SCc3ccccc3Cl)nc1N2	16286545	OIAZJOCLDUCKSS-LJQANCHMSA-N	467.953	5.832	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(CC)cc3)c(OCC)c2)SC1=S	22257639	ITRIKIRODNUPCI-HKOYGPOVSA-N	483.655	5.883	30	50	JKEA	
CCN1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1	25761281	BGDMTTQJFJNYNB-BEQMOXJMSA-N	461.197	5.583	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=N/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348578	HBQJTIRACWIIGL-MYVBQDEFSA-N	455.727	7.753	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@]13[C@H]1CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]1(C)C[C@@H]1O[C@]123	257358083	RNDSCFXAHGRQTL-RAZFOLGPSA-N	488.709	5.663	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)cc2OC)cc1	808758	NUGZFEXELJHCJC-LBEKAKSKSA-N	486.568	5.701	30	50	JKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc3c(c1)OCO3)C2	1213592	DPXWFDJGILDODV-KWMCUTETSA-N	454.526	5.794	30	50	JKEA	
COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1	1430138	LRLBSRRUYYAHRX-HXUWFJFHSA-N	474.626	6.061	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCC3	2845605	BMRKALXRBOICLD-UHFFFAOYSA-N	451.400	5.415	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1	8695494	LZXVASDHFQCRSD-SANMLTNESA-N	474.963	6.936	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	9236639	BFFIHJNGSJKSED-DEOSSOPVSA-N	463.921	6.730	30	50	JKEA	
COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1	16267510	MIIFVPXHKOVKSG-UCQKPKSFSA-N	464.974	6.128	30	50	JKEA	
CCCCCCCCCCCCC/C=C\C[C@H](CC(=O)O)C(=O)Nc1cccc2ccncc12	102312640	LZLVSPQVVVRZIJ-IHXXNJTDSA-N	466.666	7.912	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2cccs2)cc1	893635	YLJBCKABLOJBIV-GYCJOSAFSA-N	498.526	6.220	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1003421	DKBIUUGVAZOSRV-UZTOHYMASA-N	487.943	6.169	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	1129781	AFUQXZGRBUYNCK-SKCUWOTOSA-N	483.564	5.783	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1175255	XMTAFMSIQAJZBL-QFIPXVFZSA-N	483.381	5.831	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1202023	GBLPOJPWUCMLRD-DFHRPNOPSA-N	467.540	5.931	30	50	JKEA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	2091341	GTHIXJCOZOXWCP-CYBMUJFWSA-N	471.985	6.779	30	50	JKEA	
C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1OC	2850820	FWKMRJPKZPFCGJ-UHFFFAOYSA-N	474.586	5.244	30	50	JKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2896101	DOHVGABUNGXYEO-HHHXNRCGSA-N	475.585	5.585	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	8415242	QLRMLMWSUMKFSK-PIIWDFAUSA-N	498.554	5.540	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)cc2)cc1	8984983	MOZOXFHZHOTREU-DWACAAAGSA-N	471.597	5.851	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	10013713	MKXDHZVCUUNPHH-MNNSJKJDSA-N	496.582	6.225	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1	19943548	RWNZKIHAZNZGOB-QHCPKHFHSA-N	471.981	5.549	30	50	JKEA	
N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccc(Cl)cc3C=C[C@H]21	229912390	OLKUMVBPVIOVHQ-ISJGIBHGSA-N	480.911	5.532	30	50	JKEA	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CC[C@@H](C)OC(=O)Nc1ccccc1	821920979	IDKGHWGKWDZODC-GZKSHIASSA-N	451.695	8.929	30	50	JKEA	
N#Cc1c(-c2ccc(F)cc2)cc(C(F)(F)F)nc1SCc1cn2cc(Cl)cc(Cl)c2n1	2783914	CSZUKSLKQQHRCG-UHFFFAOYSA-N	497.304	7.025	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	9635737	MXFCIQHVFQSXQF-RXFWQSSRSA-N	461.558	5.104	30	50	JKEA	
O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)Sc2ccccc21	12376907	PJXGWHXRIMUQOY-FMCGGJTJSA-N	463.389	7.235	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2	19772604	SPQUZHAMFFIRPS-AHWVRZQESA-N	465.480	5.451	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1	35350950	WZDQJEYJFNJYAF-GPUOULLFSA-N	487.596	5.181	30	50	JKEA	
CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)o2)CC1	1857799958	QMBVAUACVCHXHO-FRSAAGAISA-N	492.708	6.793	30	50	JKEA	
CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	1139892	LRAJUPCYDZKVJK-UHFFFAOYSA-N	488.038	5.073	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	2542588	YULKKRMECATVLK-LQKURTRISA-N	489.984	6.042	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	2771859	UVKAKEHHGFTVQA-CJAUYULYSA-N	496.003	5.759	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1cc2ccccc2o1	2860779	XAZISTZRXZRXGF-UHFFFAOYSA-N	497.418	5.987	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC	2925664	BLSJWNQRDLCLDX-RXFWQSSRSA-N	477.626	5.353	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(N2CCN(c3ccc(Cl)cc3)CC2)n2c1nc1ccccc12	5354674	QUPBRGBXQZKJRF-UHFFFAOYSA-N	463.972	6.006	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	9334008	UJLCGXRMEWAUGK-NDEPHWFRSA-N	482.580	6.157	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013598	NXVCENMSPRGOID-SKCUWOTOSA-N	466.556	6.134	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@@H]2c1ccccc1	10343845	DHRCJVNPELCISF-MUUNZHRXSA-N	466.585	5.014	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12	253610366	HFXIUQXSRMWQMD-CWNOGNOTSA-N	456.755	7.530	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c1	719235	SXZCXOOZTVLGKD-QFIPXVFZSA-N	478.342	5.549	30	50	JKEA	
O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F	1751586	PETXMYIFKTTWKZ-CQSZACIVSA-N	498.445	6.011	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2sc3c(c2c1=O)CCCC3	2713637	ICSCDUQKNWNIEG-UHFFFAOYSA-N	479.549	5.272	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)c2C#N)C1	2729106	GZDAYWMUQJBQPE-NTKDMRAZSA-N	460.668	7.243	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C	6040344	KVAQLXUMUVEKGR-SMFZDKLCSA-N	498.704	6.797	30	50	JKEA	biogenic,in-vitro
N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1S[C@@H](C(=O)O)c1ccccc1	8451086	WWMBEHFXPLFIKW-GOSISDBHSA-N	493.304	6.320	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	19799002	DAHADZRPPHWWRU-MWTRTKDXSA-N	472.368	5.537	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19805194	OBOBVQFXDFJQQX-RBTNQOKQSA-N	485.580	5.653	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)SC1=S	22241972	WSJHTPJOIXXHDI-RGVLZGJSSA-N	459.423	6.384	30	50	JKEA	
CCCCCCCCCCCCCCNC(=S)NCCCCCCCCCCCCCC	100989531	HWTXGJSULITOJM-UHFFFAOYSA-N	468.880	9.853	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1	101016239	QEUDJICINMEGAL-UHFFFAOYSA-N	492.575	10.466	30	50	JKEA	
CC(C)(C)C1=CC(=C/C=C2/C=C(C3=S=CC=C3)OC(c3cccs3)=C2)C=C(C(C)(C)C)C1=O	685944739	UKTHRBXCVCTCJN-UHFFFAOYSA-N	474.691	7.661	30	50	JKEA	
COc1cc(C(=O)/C=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)o2)ccc1O	2332237382	GEONRROJQQJEQP-XNTDXEJSSA-N	475.522	5.358	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	718267	VRJUSSBQRCHZMI-RBISFHTESA-N	466.537	5.394	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	2190650	UTXDHKLGCWHMSK-QFIPXVFZSA-N	492.012	5.018	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br	2758078	AVCPQZCMALYPMU-UUOWRZLLSA-N	480.402	5.764	30	50	JKEA	
C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1	2977839	VJOONABCSRMMTR-DEOSSOPVSA-N	454.555	5.899	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	5928474	XBXUPOQICRGRQC-HSZRJFAPSA-N	495.714	6.369	30	50	JKEA	
CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(C)=O)c3)cc2)c1	8829799	RHKBJYAGDNAXPQ-WXUKJITCSA-N	452.510	5.396	30	50	JKEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)ccc1OCc1ccccc1	12197112	OYEZVHYHFVMSCU-HGQHNSGJSA-N	479.989	5.092	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19853201	GETNRMBLIVDPIT-WTYVLRPYSA-N	496.538	5.555	30	50	JKEA	
C=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(C=C)COC(c1ccccc1)(c1ccccc1)c1ccccc1	214465526	WMTZPCWRLXZVGY-YCVJPRETSA-N	456.582	5.618	30	50	JKEA	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	229868750	VGITXYOIOWWGEO-ZEPXAQCESA-N	478.697	6.941	30	50	JKEA	biogenic
C(=NN=C(C(=NN=Cc1ccc2c(c1)CCC2)c1ccccc1)c1ccccc1)c1ccc2c(c1)CCC2	257347927	ZHJQGGYJAPELOK-UHFFFAOYSA-N	494.642	7.011	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC	720703	QBFAMPIUGRFWST-MYYSRTQBSA-N	462.571	5.753	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1	846445	MZXFREJXXLBJIF-JOCHJYFZSA-N	472.522	5.096	30	50	JKEA	
Cc1ccsc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCC3)C2=C1C(=O)CC(C)(C)C2	1430890	PFCBRAHRTDMEET-INIZCTEOSA-N	450.629	6.032	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl	2055167	GEVAZLMEJGGZFY-IBGZPJMESA-N	452.378	5.177	30	50	JKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1	2553297	OGIOVMVYFRXDKD-ZVHZXABRSA-N	468.376	5.297	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1cccc2ccccc12	2553345	LIHBUBOCVNLCFD-JVWAILMASA-N	459.958	6.033	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2869781	BONHSRWRNXSOJN-UQBPGWFLSA-N	464.993	5.331	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1	16731615	NKIACFKUBUFLEJ-UHFFFAOYSA-N	469.488	5.935	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	19939607	JIEVOPXGKXCCSW-AREMUKBSSA-N	486.568	5.018	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)c2C#N)C1	220951704	HKCNOJAEYXPBMA-AWEZNQCLSA-N	486.066	5.940	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	1132937	ZDLJXMDNWDSWCF-PZGXJGMVSA-N	497.566	5.939	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1	2758347	GWGOQOOSTNLRAM-MUUNZHRXSA-N	481.592	6.066	30	50	JKEA	
Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1Br	2791461	LQKFQTGVQNLJMC-AWEZNQCLSA-N	463.445	5.375	30	50	JKEA	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1	9310859	KUHSPVRPGCHGBP-NDEPHWFRSA-N	496.680	6.766	30	50	JKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	12384444	WVVRUQPLNGQVIT-NDEPHWFRSA-N	482.580	6.161	30	50	JKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(OCc2ccccc2)cc1	13582208	ATLAYYSADJPFQP-DHRITJCHSA-N	455.370	6.002	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(C)cc4)C3)[C@H]2c2cccs2)cc1	16426334	HLLCHJSCALCDHH-ZTOMLWHTSA-N	499.632	6.170	30	50	JKEA	
N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1c(F)cccc1Cl	17610550	QLEQIWOQMSMCRB-ICDZXHCJSA-N	471.894	5.902	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	19770190	BELUHBIMHWJRBB-AVRWGWEMSA-N	496.003	5.670	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1	19809008	WBORJUFEOBSVPB-MWTRTKDXSA-N	473.685	5.776	30	50	JKEA	
CCCCCCCCOc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	252438282	RJRXSXFOLLBIFZ-UHFFFAOYSA-N	478.658	6.465	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)c1	729535	JOZHLQIGIAJUEA-JWIGPWBQSA-N	474.944	6.057	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	16393601	RNPNUNCJAQVLDQ-PPHZAIPVSA-N	499.636	5.851	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	19770159	MGIWMBVAJDGKFO-IQGLISFBSA-N	481.976	5.367	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O	118932122	COCUESNLFPKATM-RHRPFTSUSA-N	454.611	5.883	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)c1OC	218058386	CMTOPFXWUAZJHN-DEYGKZMTSA-N	479.488	5.309	30	50	JKEA	biogenic
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	696114	VEGVZPDUOLNTFW-UHFFFAOYSA-N	452.547	5.411	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(SC)cc2)cc1	1201597	PTPFFRVDOHSKSC-RUZDIDTESA-N	477.626	5.765	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2775751	UDHZHXKJURZATN-NLFFAJNJSA-N	492.597	5.253	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)[C@@]2(NC(=O)C1CCCCC1)C(F)(F)F	3612582	LBPICSJXGBCVQA-HSZRJFAPSA-N	482.930	5.327	30	50	JKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1	4046372	BEIKXPGWAUZFOI-UHFFFAOYSA-N	470.425	6.955	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2OC)cc1	4132818	FYNNJGLCGRYEOB-MYUZEXMDSA-N	486.568	5.701	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)ccc3C)c(OCC)c2)SC1=S	15800291	XCOUVWBRVKSSJC-KQWNVCNZSA-N	469.628	5.547	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	15837637	AHQZQOQIYNMVNV-HRFSGMKKSA-N	497.526	5.734	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(CC)cc2)cc1	16729556	JHAAJAUIGKBGEX-QFIPXVFZSA-N	477.586	5.371	30	50	JKEA	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Cl)c1	38141430	NJPPVKZQTLUDBO-AWEZNQCLSA-N	492.706	5.384	30	50	JKEA	biogenic,in-vitro
C[C@@H]1[C@@H]2C3=CC(=O)[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C	101239511	YIMHGPSYDOGBPI-TYMVMRCDSA-N	470.694	6.269	30	50	JKEA	biogenic,in-vitro
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@]4(C)CC[C@H]32)C1	253499223	QTCHKJHHOXJVTN-BUFBLCMESA-N	463.574	6.052	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C	257173805	XLWMRUYWHMZZTI-QYNLSIOTSA-N	482.690	5.905	30	50	JKEA	
COc1cc([C@H](C)NC(=O)Nc2ccc(OCc3cc(C#N)ccc3F)cc2C)cc2ccccc12	1875360119	ZCVTZTSRUOIKKS-IBGZPJMESA-N	483.543	6.629	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Br)c3)o1)Nc1ccccc1-2	2878399	IYOLJTLRUYSYEG-OAQYLSRUSA-N	493.386	6.342	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)sc2c1CC[C@H](c1ccccc1)C2	6457427	HHJOFKQNOOFJJI-FQEVSTJZSA-N	486.600	6.755	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	6473936	DBKGBOJNKQGJII-IQGLISFBSA-N	450.460	6.565	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415223	GETNRMBLIVDPIT-NGOKVRLYSA-N	496.538	5.555	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013656	VKSRYSXIRVMVOM-CCLHPLFOSA-N	470.519	5.965	30	50	JKEA	
COc1cc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)ccc1C#N	1875302456	QZIHAPGBRZICDG-VWLOTQADSA-N	487.431	5.071	30	50	JKEA	
COc1ccc([C@H](CC(=O)c2c(Cl)cccc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC	624434	YSCNOEHPPFJGOZ-ZWKOTPCHSA-N	489.399	5.519	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	1426911	ACONRQISCWNJEC-QLXKLKPCSA-N	488.584	5.896	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1	1445921	BFVDFZIKBBKTIB-ZTOMLWHTSA-N	462.593	7.237	30	50	JKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(OCc2ccccc2)c(Br)c1	2824029	YJXCEXIAWIPXRC-STZFKDTASA-N	496.451	6.932	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S	2852165	UPRJQMHKULRUBX-YBFXNURJSA-N	466.411	5.968	30	50	JKEA	
CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4065163	ORNLUXKJFDLMNT-GDJIYFAZSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	15836695	ZYPOIOBETHTFBK-HSZRJFAPSA-N	484.518	5.957	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037460	GMVYUDPNCWMCIV-HBGVWJBISA-N	499.654	5.304	30	50	JKEA	
CCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	59183079	ZCIXUEOOUDTVJN-SANMLTNESA-N	494.632	5.625	30	50	JKEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)[C@@H]1C[C@@H]31	245226791	KZFCFRZONSOCFZ-WXIZQPGUSA-N	490.390	5.383	30	50	JKEA	
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1(NC(=O)c2ccccc2CC=C)CCCCC1	1875294669	MLTIHXOPUCNAQM-XMMPIXPASA-N	497.680	5.214	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccs1)N(C(=O)Cc1ccccc1)c1ccccc1N2	718118	KPACZAZGZJXFKY-GTYOFVGBSA-N	490.628	6.891	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)s2)cc1OC	720552	YXXKGOBXKXZGPI-MQNRADLISA-N	466.990	6.398	30	50	JKEA	
COc1ccc(C2CC(=O)C(=CNc3ccc(Cl)cc3C(=O)c3ccccc3)C(=O)C2)cc1	1217728	VJRXWBCMSMHQLH-UHFFFAOYSA-N	459.929	5.591	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1	2771831	GIKVRMIDDRHKNB-QMHKHESXSA-N	457.617	5.307	30	50	JKEA	
COc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OCc1ccccc1	2882723	BBHQVWLCMAPUFD-DHDCSXOGSA-N	450.379	5.370	30	50	JKEA	
O=C(N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1)C12CC3CC(CC(C3)C1)C2	4433477	FLAIWHBNUGSYLT-UHFFFAOYSA-N	464.425	5.127	30	50	JKEA	
Cc1ccc([S@](=O)C[C@@H](O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1	16276211	MDJYXOWSTPYSAT-KGMZSHBCSA-N	490.675	5.918	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl	100558805	OWXHAFTYVZGHGM-CJAUYULYSA-N	465.977	5.663	30	50	JKEA	
CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@H](Cc1ccccc1C)c1ccccc1	169820032	VMAVXDAHCYWICW-GDLZYMKVSA-N	465.798	8.634	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2[C@@H]1CC=CCC1	226619985	BXQUSUWIZLRSIV-WINIVTDRSA-N	459.590	5.196	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1	681716	INPCCUYFMCUOJH-AKJBCIBTSA-N	475.932	6.236	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2cccc(C(=O)O)c2)o1	828265	DDTIKTBYSDGNFN-NDEPHWFRSA-N	463.533	7.108	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1	987302	FZECXMTYXRLBFV-XMMPIXPASA-N	453.513	6.269	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1	2190944	NJXVZPFLOKJMLC-HXOBKFHXSA-N	488.074	6.059	30	50	JKEA	
O=C(Oc1cccc(/C=N/NC(=S)Nc2ccccc2)c1)c1sc2ccccc2c1Cl	2553339	UWHDZFVFUHHBKK-AFUMVMLFSA-N	465.987	6.094	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl	2731803	AFGBAWUTJIXXJK-QMHKHESXSA-N	488.074	6.059	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])c(Cl)c2)o1	2914870	QLFBTXURPYNUCD-NDEPHWFRSA-N	498.966	7.971	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCOCC1)CN1CCCC1=O	8398476	LJZBSFOCNWBHGZ-RUZDIDTESA-N	466.707	5.334	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(Br)cc4)c3c2C1	9462446	UABRSSBCIFQUEZ-PZIWGWIQSA-N	457.441	6.441	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1	12381393	UISYSNMVWLWOIA-INIZCTEOSA-N	452.580	5.531	30	50	JKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1	14742028	VQYRHNSMGBNOHC-KNQAVFIVSA-N	490.604	5.411	30	50	JKEA	
C=CCOc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1	14999315	UMQXPAFSHOUWPK-SANMLTNESA-N	498.664	5.066	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762652	XNRULAKNJFTCMV-NEKDWFFYSA-N	465.549	5.497	30	50	JKEA	
CC(C)(C)C1=CC(=C2C=CC(c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)=[S+]2)C=C(C(C)(C)C)S1	25557737	DQMBJPSIZQVSEA-UHFFFAOYSA-N	498.867	9.658	30	50	JKEA	
CCCCCCCCCCCCn1c(-c2cccc(N)c2)nc2cc(S(=O)(=O)O)ccc21	100814271	QJUCNLZCCZLNLZ-UHFFFAOYSA-N	457.640	6.453	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC(C)C)CC(=O)O4)C2=O)c1OC	218092477	ZVFBHKAEICAISF-DEYGKZMTSA-N	486.520	5.548	30	50	JKEA	biogenic
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	253499583	KESBUZBXJMXUNA-HSVFXPRASA-N	495.704	5.785	30	50	JKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	688795	BONHSRWRNXSOJN-CLOONOSVSA-N	464.993	5.331	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccc(OC)cc3)c2c1=O	1100419	JPSRNDJGFZBMFX-UHFFFAOYSA-N	493.610	5.059	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)c(Cl)c1)C1=C(CCCC1=O)O2	1158333	IZNAACWHRFJPBH-UHFFFAOYSA-N	452.909	6.186	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	1201322	RNZHJYXIRTXJMA-MBSDFSHPSA-N	466.375	5.374	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC	1209047	CRVNGVZOCVRMHV-JOCHJYFZSA-N	494.341	5.249	30	50	JKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)o1	2112037	NPHMRJQWBVHXMG-UHFFFAOYSA-N	477.589	7.779	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2727242	XJKFCPGVVTYRBV-UZUQRXQVSA-N	498.626	5.314	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1	2758829	XMNDGVPJQGFNLI-BCHFMIIMSA-N	495.616	5.492	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(Br)c2)SC1=S	2817083	YJKJBUKGXZVCIL-BOPFTXTBSA-N	494.819	5.709	30	50	JKEA	
N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2	2881694	VQZVYZFBRROXTE-UHFFFAOYSA-N	462.383	5.802	30	50	JKEA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1OCc1ccc(Br)cc1	8768458	WBMQSZWTXSXOKZ-RPPGKUMJSA-N	494.267	6.401	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9514121	HZTMOOIROYRQCY-VWLOTQADSA-N	473.370	6.266	30	50	JKEA	
N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1c(F)cccc1Cl	17610547	QLEQIWOQMSMCRB-CAOCKLPOSA-N	471.894	5.902	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	19938556	OWBQYRSXAHYYNC-FQEVSTJZSA-N	491.813	5.023	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1[C@H](C)Oc1cccc(C)c1	20214257	ZGWQSOSSHLATEE-KRWDZBQOSA-N	495.674	5.679	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]34C)[C@@H]12	253501212	ODSSDTBFHAYYMD-VSMKUEAOSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
O=C(O[C@H](C(O)=Nc1ccccc1)c1ccccc1)[C@H](/N=C(/O)c1ccccc1)c1ccccc1	328592462	RTIIISRPBYSZGD-FTJBHMTQSA-N	464.521	6.305	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1202350	LOFTYZRHDQKATO-FQRUVTKNSA-N	472.541	5.442	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CC(C)(C)C2	8413177	GTTPWDFHVAUUCU-HSZRJFAPSA-N	473.598	5.548	30	50	JKEA	
CCOc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(=O)[nH]c2c1	11617459	DKJYCHLPKWHBCR-RWPZCVJISA-N	469.932	5.636	30	50	JKEA	
CSc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1	12371897	NOBGYLJPYVYUEF-FQEVSTJZSA-N	476.667	6.528	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	85944167	FTAZUSOOMASJJH-DWACAAAGSA-N	471.597	5.933	30	50	JKEA	
N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775977282	XOQWYHGBZCHBDL-FTJBHMTQSA-N	478.571	5.868	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	1140970	WTCKMRGBIJJNQE-IDISGSTGSA-N	485.605	5.862	30	50	JKEA	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl	2748275	PMJOMALCTAXMFB-UHFFFAOYSA-N	483.808	5.734	30	50	JKEA	
C=CCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1	2824211	DWGVCZBCWJREEB-GOSISDBHSA-N	457.353	5.091	30	50	JKEA	
C[C@]12CCC[C@@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@]4(C)[C@@H]1CC2	36371975	UHBQQROSQQYOOK-FTCAHONASA-N	484.549	5.593	30	50	JKEA	
CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253501638	GXDRQKRSEWVQDF-PAJBLDNGSA-N	481.633	5.381	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O	709615	RCAUWRILWVSLSD-OQRWROFFSA-N	486.524	5.118	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	1074483	LQVCBGAVRGZZBT-KOSHJBKYSA-N	484.518	5.306	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccccc2Br)o1	2770003	IPFOVZVHOYGXCN-QHCPKHFHSA-N	486.362	5.152	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F	2845191	UJLJISBNTYLFOK-QMHKHESXSA-N	473.466	5.769	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCC	2923067	BDTSOMZMDIZDGL-KDYSTLNUSA-N	475.585	5.027	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1c1ccc(Cl)cc1	2972395	LAXNTAFPPITJMQ-RUZDIDTESA-N	498.966	5.733	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc1	12411784	ZMRAMRAQNCUELB-NGOKVRLYSA-N	463.581	6.632	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc1	12420238	MHOYXOLOAAEANT-NTEUORMPSA-N	460.327	5.862	30	50	JKEA	
C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2C(=O)OC)CC1	14954128	VSOHGBXHAMSZMW-ZFWHIUCFSA-N	476.592	5.141	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1C)C(Cl)(Cl)Cl	97950813	ZWTWSFUABDTJRV-HSZRJFAPSA-N	477.948	8.311	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl	100558804	OWXHAFTYVZGHGM-IQGLISFBSA-N	465.977	5.663	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492120	XRKFVYSOSJXHRG-MMOHQIJKSA-N	481.721	6.498	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)sc2c1CCCCCC2	1429684	ZGLULENQMAPBQK-IBGZPJMESA-N	475.570	5.715	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1c(F)cccc1Cl	2758806	AQMPEZMRTLAXAR-PSLXWICFSA-N	475.969	5.092	30	50	JKEA	
C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC	2861890	YIDPKGRSWRIPAA-UHFFFAOYSA-N	463.372	5.238	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC	2993487	URAGOPIIIIIBDU-QMHKHESXSA-N	467.587	5.080	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O	8383584	VBBIUDJZTFSXFO-UHFFFAOYSA-N	467.606	5.123	30	50	JKEA	
COc1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1	18116242	AVAMYHCOLHDLKB-CZYCKNNWSA-N	484.577	6.038	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(=O)c3ccc(OC)cc3)c(OCC)c2)SC1=S	22276156	QMNIDYLTZVZBND-UYRXBGFRSA-N	490.002	5.354	30	50	JKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	100132228	FSPHQHSUOAYZBL-QHCPKHFHSA-N	498.576	5.179	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(C)cc3)c3ccccc32)SC1=S	100870811	VQDMPKYSDINCKT-FCQUAONHSA-N	464.656	6.084	30	50	JKEA	
CCCC[Sn](CCCC)(CCCC)C1=CC(=O)CN(C(=O)OC(C)(C)C)C1	169794831	WXYCGUNYQVCBCE-UHFFFAOYSA-N	486.285	6.121	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257349263	MUUMNSLXXLKUGS-XCPVETODSA-N	454.739	8.365	30	50	JKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2cc(F)c(F)c(F)c2)C4=O)cc1	1776111432	WOFZNLWMWZRBQU-JMIUGGIZSA-N	480.394	5.769	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	848079	SEHBNGRBHKPVRX-SIBVEZHUSA-N	493.987	5.630	30	50	JKEA	
C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C	1065880	COQILBREVIHZCJ-UHFFFAOYSA-N	484.025	5.036	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1cccs1	1119912	RFJSMZITCZXKLY-HSZRJFAPSA-N	457.507	5.912	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1	1213364	XSHJVDGRRMZQKS-LJAQVGFWSA-N	479.576	5.977	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1	1221201	ICWUUNLDVIRZSW-QHCPKHFHSA-N	466.921	5.002	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427724	IAYJJFAVIVXEEW-CJAUYULYSA-N	458.558	5.888	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(F)cc1	1459849	FQJRLAAISVFINN-IIMAJNMQSA-N	483.587	6.202	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1	16731627	FSRFMLZXQLFUKX-UHFFFAOYSA-N	483.515	6.243	30	50	JKEA	
Cc1c(CCC(C)C)c(N2CCN(Cc3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	20129788	XRRJOOWNRPCKLT-UHFFFAOYSA-N	486.063	6.232	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1	20562242	LZWNWPHDJXTCEG-IQGLISFBSA-N	450.604	5.127	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97977041	RFPJZNBLJKQCJB-SFHVURJKSA-N	466.906	6.235	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccsc1	781670	ZNCPFHINWXHHQM-IQGLISFBSA-N	463.599	5.604	30	50	JKEA	
COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	893656	ORYYMAKJEWDOAQ-NGOKVRLYSA-N	472.972	6.269	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1201198	PYUVLCIZCNALHK-NSYGIPOTSA-N	479.960	5.382	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1	1208937	KRVFJFOKMRYXDO-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCC2	2879437	BYBUNSYQUXCPRE-SJLPKXTDSA-N	457.481	5.218	30	50	JKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2	4082281	XMTWKOCZPKKSJD-NRUKRWIHSA-N	486.571	7.062	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(SC)cc1	20482321	VTGSFKQTYOLWEN-OSPHWJPCSA-N	468.018	5.987	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2Br)o1	25694928	KETPVHSKOQBTHJ-QHCPKHFHSA-N	484.390	5.876	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)sc2c1CCCCC2	866731	DRWBTEJWGSWYLE-RDTXWAMCSA-N	491.564	6.059	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1	2774777	GDQHOXKLECPGDU-JOCHJYFZSA-N	472.368	5.584	30	50	JKEA	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1	8783169	XRTHYPKKIFPRKZ-VZUCSPMQSA-N	455.352	5.224	30	50	JKEA	biogenic,in-vitro
CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCC	13568481	XZXWYMFVVPVCCL-VWLOTQADSA-N	453.579	5.328	30	50	JKEA	
COc1ccc(/C=C\C(=O)c2c(C)nc3n(Cc4ccccc4)c4ccccc4n23)cc1OC	334162944	IJJWHVDKMNOPBE-SQFISAMPSA-N	451.526	5.559	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1C(F)(F)F	2845190	UJLJISBNTYLFOK-HJPURHCSSA-N	473.466	5.769	30	50	JKEA	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O	2960494	PEDGFKAAZMIEKQ-XDHOZWIPSA-N	490.350	5.235	30	50	JKEA	
N#C[C@@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	4546553	QOGYSOYZVWRIPP-UIOOFZCWSA-N	488.812	7.920	30	50	JKEA	
C(=N/Nc1ccccc1)\c1ccc(OCCOCCOc2ccc(/C=N/Nc3ccccc3)cc2)cc1	15776251	WDCYUPYRJIPOHS-QBRCKEFASA-N	494.595	6.053	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	16946372	VHFZKOOQMVOTSL-VKGTZQKMSA-N	485.515	6.045	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)cc1	18181980	RMBIKHSYPXKBPM-AFJIDDCJSA-N	471.000	6.959	30	50	JKEA	
Cc1nn(CSc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2C#N)c(C)c1[N+](=O)[O-]	20602361	DRAVGMUDLGHJFZ-UHFFFAOYSA-N	451.405	5.250	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N\NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	25783537	LCZDDPSXCXJSAD-QQXSKIMKSA-N	464.930	5.025	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)c(OC)c1	101903848	BNPLJGBQUAPUSS-OGPKSRJFSA-N	498.579	5.505	30	50	JKEA	
COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC	718036	NSNQQXFSYVUFLB-OLRZCDJHSA-N	490.987	6.345	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1ccc(Cl)cc1Cl	1079619	HZOJBXLIIBADBB-HNNXBMFYSA-N	450.312	6.435	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1	2772101	LZZWMYKNAKCBNK-KKSFZXQISA-N	459.658	5.468	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2792807	FFOWBENPJQXHQE-UUOWRZLLSA-N	486.033	5.731	30	50	JKEA	
COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(I)c1OC	2823575	DDTCBKUIXROPMP-DHDCSXOGSA-N	497.379	5.212	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc([N+](=O)[O-])cc1	2835682	MVZVQXFNSHSSGO-UHFFFAOYSA-N	468.538	5.586	30	50	JKEA	
CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2	8444247	SHUGUJZESGPCLW-KWMCUTETSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
C=CCSc1nnc(CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)n1-c1ccccc1	8609686	LKYHCJUYKLEAQC-UHFFFAOYSA-N	467.645	5.015	30	50	JKEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2cccc3ccccc23)n1-c1ccc(F)cc1	14986619	PCMVIDVNNCZPBS-UHFFFAOYSA-N	466.969	5.377	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97977040	RFPJZNBLJKQCJB-GOSISDBHSA-N	466.906	6.235	30	50	JKEA	
FC(F)(F)[C@@]1(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)[C@@]1(F)C(F)(F)F	166927960	SBNWPMRXHGHIIC-ZVHKOUPVSA-N	450.063	5.718	30	50	JKEA	
NC(=O)Cn1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C3CCCCC3)C2=O)c2ccccc21	223212068	PXEDOSFCZGZFDE-XNLNZBGWSA-N	476.577	5.202	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc12	245253550	HBUSAPPKXSJFPL-FSLFQGKYSA-N	482.668	6.718	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	717483	UPLNYDVMBKHCPY-XDHUDOTRSA-N	451.563	5.735	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2Br)cc1	1202390	NCPDIMADXNWGEN-QHCPKHFHSA-N	482.374	5.169	30	50	JKEA	
Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1-c1ccccc1	1803344	LVXYVCXJTAITNK-UHFFFAOYSA-N	476.652	6.210	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	2772096	JVDDQTQUUNKEPX-ZHRRBRCNSA-N	491.531	5.318	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)SC1=S	2856629	AHIHMWUYCQGMII-DEDYPNTBSA-N	460.020	6.013	30	50	JKEA	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1cccc(OCc2ccccc2)c1	8872315	DMTMJHSETZRHBC-ZTKZIYFRSA-N	479.588	5.631	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCc2ccc(OC)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9113579	BMHIZECIIQYECQ-SANMLTNESA-N	475.585	5.441	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9113618	MMUMMSYNSPZGAB-RUZDIDTESA-N	478.470	6.402	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	9600939	XHAWPWKLQFZLOS-WINIVTDRSA-N	489.593	5.633	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccco2)cc1	9934360	FWYXVYKDNNKXDA-YKGWIAGDSA-N	490.559	6.503	30	50	JKEA	
O=C(Nc1cccc2ccccc12)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F	105926173	FEXJBJWMOCFHKZ-UHFFFAOYSA-N	484.240	5.778	30	50	JKEA	
c1ccc([C@H]2O[B-](c3ccccc3)(c3ccccc3)O[C@@H](c3ccccc3)P2c2ccccc2)cc1	195778223	CMKMNOZPLVMHQE-STPPVTSRSA-N	485.352	6.495	30	50	JKEA	
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O	218075224	UYLRCTUVWMUXLW-RWFYVVHNSA-N	498.531	5.716	30	50	JKEA	biogenic
CC(=O)NC[C@@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	1857524675	SHGJAPHTPAAVEC-SNTCOVJDSA-N	453.667	5.214	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2	662846	XYQYUBYHLSIUDL-UHFFFAOYSA-N	467.476	5.479	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	851459	KMSBGKSVWZKZOD-UHFFFAOYSA-N	489.406	5.867	30	50	JKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC	872449	CQHHCJFZGWIXQF-CHJDUVSTSA-N	496.607	6.260	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(O)c2)cc1OC	1122898	PVMFXSODUXWBND-SONOPUAISA-N	486.568	5.788	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1	2190943	NJXVZPFLOKJMLC-GAJHUEQPSA-N	488.074	6.059	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1	2788600	VQHRFYRDEJODMX-FQRUVTKNSA-N	495.616	5.492	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1ccccc1	6459058	BNICTZSIJKLWQJ-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1	9009499	OYPYVEKFUAKXHK-HSZRJFAPSA-N	462.933	5.301	30	50	JKEA	
COc1ccc(/C(C)=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	12343295	HHGJLBLKALQRBC-STBIYBPSSA-N	473.374	6.418	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1OC	18276476	DMSHKABARRUGQC-SSEXGKCCSA-N	496.607	6.090	30	50	JKEA	
COc1ccc(Br)cc1/C=C1/CCC/C(=C\c2cc(Br)ccc2OC)C1=O	19892569	OOKRLZXPQHOQTE-YCRUPXPOSA-N	492.207	6.449	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@H]2c2ccncc2)cc1	20375262	MVDBHVWUORGHKF-DFHRPNOPSA-N	498.554	5.334	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)N(C(=O)c1ccccc1)c1ccccc1N2	22135386	FSCPFMOGHMKCRX-AYWVHJORSA-N	471.560	6.296	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	35973796	BNQFGZIJEPHMLQ-ZCPGDWHISA-N	460.530	5.298	30	50	JKEA	
CC1(C)OB(c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)OC1(C)C	202062664	WAEHIUXCWHEAGR-UHFFFAOYSA-N	456.273	5.802	30	50	JKEA	
CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(Cl)cc1	239377486	NZWBMIPQEFUQQW-VABKMULXSA-N	476.798	5.501	30	50	JKEA	
Cc1cc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)ccc1I	977283	MBQXASVVIKXCLZ-UHFFFAOYSA-N	467.306	5.470	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccccc2OCc2ccccc2)C1=O	2975160	YLQIBFKRKIQCDS-BWAHOGKJSA-N	485.605	6.372	30	50	JKEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(Br)c2)no1	4014480	PWXGCSADNXIHHC-GOSISDBHSA-N	473.710	5.182	30	50	JKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2	5928448	SYSWQISJUDEFCR-QFIPXVFZSA-N	470.635	6.168	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9934330	IGBLNRMSAJNGJN-KPURRNSFSA-N	460.533	6.494	30	50	JKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@H]3c2ccco2)cc1	13688413	RNTCDTVJDIWCCC-DFXYEROKSA-N	494.616	6.793	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1	16294115	OKHDJAKVJNHPRZ-NRFANRHFSA-N	455.327	5.195	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)c(Br)c1	16392891	YFFKUXLBDZLCHM-MBSDFSHPSA-N	466.375	5.292	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl	20102782	RUFOKUHMUNEHHA-JOCHJYFZSA-N	491.415	5.231	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OC	101124630	WYYKLDJVHFLYDH-CAPFRKAQSA-N	465.637	5.501	30	50	JKEA	
N#C[C@@H](NC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1)c1ccc(C(F)(F)F)cc1	1875386966	HHONCELZJGODRQ-QGZVFWFLSA-N	470.234	5.574	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)Nc1ccccc1-2	2073856	GGHKHMYFKNHXHW-JOCHJYFZSA-N	473.514	5.796	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1csc(C)c1-c1ccc(C)cc1	13330594	PBGJQRMGGVTSJP-UHFFFAOYSA-N	496.061	6.256	30	50	JKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@H]3[S@@](C)=O)n2)cc1	16276218	WRVNLOJHUUABST-FOHPXUSCSA-N	476.667	5.740	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C	19761371	FGRPUMPYWFJMLK-HRFSGMKKSA-N	475.585	5.407	30	50	JKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	71770960	MOQRKBVEMYSZBB-OKPKYCIKSA-N	470.675	6.237	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	1182290	XQBFHRZKMRMRTK-NGOKVRLYSA-N	467.525	5.905	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445904	UZLVTWYOZFTELE-INIZCTEOSA-N	453.614	5.420	30	50	JKEA	aggregator
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3977869	MPDGHEJMBKOTSU-PMTKVOBESA-N	470.694	6.413	30	50	JKEA	endogenous,in-man
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(F)cc1	12402402	CWXNWUHWGNYFEX-MUUNZHRXSA-N	472.560	6.635	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OCC	16393079	OUXZHJQYZQWIKH-FNZWTVRRSA-N	461.558	5.019	30	50	JKEA	
N=C(Nc1ccc(OCCCCCOc2ccc(/N=C(\N)c3ccccc3)cc2)cc1)c1ccccc1	36411597	PETGITKEGWIZEL-UHFFFAOYSA-N	492.623	6.789	30	50	JKEA	
CCN(CC)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	97020878	FMNJWZNPSBORSA-STBIYBPSSA-N	493.028	7.379	30	50	JKEA	
O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1	109910074	RZFDMSQLAYEHFY-NKXCCORXSA-N	472.566	6.582	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@]432)C1	257348227	CLDBIVHADHSZEF-JSNQQPTCSA-N	458.727	7.417	30	50	JKEA	
Cc1ccc2oc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)cc(=O)c2c1	781696	XBKQPHPQYRZKGH-CHAGWJKLSA-N	454.551	6.142	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	828258	RZJXQUUWRDZAET-UHFFFAOYSA-N	495.959	6.908	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	853894	XDQBBUGOILMFQN-OUTSHDOLSA-N	479.576	5.800	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1Cl	1158425	CQUUZOUKUONJRY-UHFFFAOYSA-N	499.390	6.709	30	50	JKEA	
CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2	2189289	XUXPZYMUXAGUPO-SFHVURJKSA-N	476.631	5.321	30	50	JKEA	aggregator
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	2757325	SKHDFBNOYVQELW-WXTAPIANSA-N	496.003	5.672	30	50	JKEA	
Clc1ccccc1COc1ccc(Br)cc1/C=N/Nc1ccc(Br)cc1	8398595	FUAGVADYSAKAFT-WYMPLXKRSA-N	494.614	6.890	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416396	RCGYDYKOPOTUDK-OSPHWJPCSA-N	459.546	5.283	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2)cc1	18123329	DIUKLAVPJZFJAJ-VKGTZQKMSA-N	456.542	5.692	30	50	JKEA	
C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)c2ccc(C)s2)c1	20568750	NRXQHITURDNHBP-CFRMEGHHSA-N	482.414	5.318	30	50	JKEA	
Cc1ccc(-c2cc[n+](CC(=O)c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cn2)cc1	43191315	FMDHPBAHYWFTHW-UHFFFAOYSA-O	491.493	5.890	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1C)C(Cl)(Cl)Cl	97950798	LMFKZXKXGQGZRG-QFIPXVFZSA-N	463.921	7.921	30	50	JKEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1	238901804	MTIZIQGOPPLCMG-SEIFXHLTSA-N	475.585	5.065	30	50	JKEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1	1153787	UUWGFTCTMJAXGB-IBGZPJMESA-N	454.935	5.367	30	50	JKEA	
COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1	15772543	MBXBJYDONPFMDO-GKTLAHRSSA-N	480.564	6.889	30	50	JKEA	
C#CCOc1c(/C=C2\SC(Nc3ccccc3Cl)=NC2=O)cc(Br)cc1OC	15799630	VXAKPUYWJDKNQK-YVLHZVERSA-N	477.767	5.206	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	19853464	NMKNURKSFDRANS-DEOSSOPVSA-N	464.537	5.086	30	50	JKEA	
CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(Br)cc1	25763207	ADVMMVMIWOSHNK-JIUOVFQPSA-N	453.380	5.664	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	27532685	ZDFKQLOBEKSSNZ-OAQYLSRUSA-N	455.480	5.343	30	50	JKEA	
CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	253498130	SHGJAPHTPAAVEC-SUEZLVJGSA-N	453.667	5.214	30	50	JKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCc2ccccc2)C2=C1CC(C)(C)CC2=O	683778	YEUZKPJEIYFDCX-UHFFFAOYSA-N	469.625	6.581	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1178912	BBLKVUBWIIRLDM-FQRUVTKNSA-N	453.517	5.221	30	50	JKEA	
S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1c2ccccc2cc2ccccc12	2343016	VMCKHYVFDOQFPV-AFUMVMLFSA-N	459.372	6.559	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1	2769557	UKNAWDIFWCONFM-DEOSSOPVSA-N	455.938	5.351	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OCC	16393085	OUXZHJQYZQWIKH-IBVKSMDESA-N	461.558	5.019	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2ccc(CC)cc2)cc1	16731048	WCQYTBHBBIGJOF-OAQYLSRUSA-N	477.586	5.406	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	19913097	CJRVBOAKLZUGNC-CPNJWEJPSA-N	482.428	5.689	30	50	JKEA	
COc1ccc(/C=C/C(=O)[C@H]2CCC[C@H](C(=O)/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC	585662383	XMVTVEIUXFTDHJ-DWEWHNRSSA-N	464.558	5.392	30	50	JKEA	in-vitro
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525370	QCXNNNINRUAKEF-CWWXSGGCSA-N	470.657	6.375	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Br)cc1	685676	UHTFOCJLPISSAC-WGDIFIGCSA-N	475.386	6.437	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	1066332	AQQXQNFREANEJJ-GAJHUEQPSA-N	466.921	5.173	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	1182287	XQBFHRZKMRMRTK-WTYVLRPYSA-N	467.525	5.905	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccccc1F	2727288	WSDVJDVDWIPZGT-QYBDOPJKSA-N	495.616	5.492	30	50	JKEA	
CCc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Br)cc1	19841689	AVFZWFZNTGQVGE-UHFFFAOYSA-N	468.420	6.047	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1	20080677	XADJOOOCPHOENS-RUZDIDTESA-N	478.633	5.221	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	22239147	UFYJBPAOGMAWOL-NFQMXDRXSA-N	497.526	5.734	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccc(Br)c2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12	35212789	LDQBVVGRMCQWCB-FDFHNCONSA-N	460.375	5.591	30	50	JKEA	
Cc1cc(O)c(C(C)C)cc1[C@@H](c1ccccc1S(=O)(=O)O)[C@@H]1C=CC(=O)C(C(C)C)=C1	238791372	YJQDDOYQGFHBPT-WXTAPIANSA-N	454.588	5.540	30	50	JKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3)C5=O)cc2c1	253623626	BUSIDYMRPVHSKI-YRJNPLERSA-N	465.461	5.006	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CC2(c3ccccc3)CC2)c2nc3ccccc3nc12	1875287705	WIASJYXHJQRYOB-UHFFFAOYSA-N	477.955	6.094	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(Cl)cc1	681864	HNGODJVTRZCBSL-UZTOHYMASA-N	487.943	6.169	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(OC)c(OC)c2)cc1	1102333	BFJDXMNAVYJYFK-GHRAFVERSA-N	491.587	6.933	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	1183907	JUGMOJUSEPIIQE-MRDQGFSESA-N	493.625	5.613	30	50	JKEA	
CC(C)CN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2378030	QOYXBOIQGISKOH-NRFANRHFSA-N	491.337	5.166	30	50	JKEA	
CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@H](c3cccs3)C4)ccc21	4398105	RNACEWABAZNADP-GDJIYFAZSA-N	496.632	6.411	30	50	JKEA	
CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1	4655159	GBIHOLCMZGAKNG-BJKOFHAPSA-N	451.469	6.628	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013617	DPQYHQDHCGLYSE-PIKZIKFNSA-N	466.556	6.134	30	50	JKEA	
C=CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)c1ccc(OC)cc1	16448709	YMQPJCMPYXKPMI-UHFFFAOYSA-N	460.024	5.535	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCC2	18172518	MFOOMDOHPMEPCO-UHFFFAOYSA-N	474.395	6.300	30	50	JKEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	19775008	MYNSQDLETAOVJE-UHFFFAOYSA-N	478.636	5.281	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	20058083	PFBXIVZMFILUQU-XFZFQEMNSA-N	489.612	5.797	30	50	JKEA	
CCCCCCCCCCCCCCCCCCN1c2ccccc2S(=O)(=O)c2ccccc21	100854518	XSFSQZLZQQUUSN-UHFFFAOYSA-N	483.762	9.232	30	50	JKEA	
O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)O1	252494298	NRIPCHBSJKGDBD-RKQRPNFGSA-N	464.832	5.235	30	50	JKEA	biogenic
COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1	252694895	RKBDOAXHCTZDTQ-UEKFNFLMSA-N	494.631	6.862	30	50	JKEA	biogenic
C=C(C)[C@@H](O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C	261492060	JQZGFSMFYISVKP-TZMGAMRTSA-N	484.765	7.877	30	50	JKEA	biogenic
C=C[C@@H]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2	2057063	BZALCFSQLMUPQS-DEOSSOPVSA-N	463.706	7.907	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1	2088584	BYQQNBDKRJXLHR-UHFFFAOYSA-N	497.649	6.447	30	50	JKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21	2597780	SOQANHPCDPCWAH-UHFFFAOYSA-N	481.593	6.459	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2792792	XXUYJCYBONORAW-WAIKUNEKSA-N	457.617	5.139	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12	2927879	IJRRXWWZKHJGHW-APNKWYJYSA-N	465.593	6.543	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013600	FRZPQJFXFXVALN-RBISFHTESA-N	466.556	6.134	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1003444	QINLFDCPKVGOAP-PIKZIKFNSA-N	467.525	5.824	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2757639	QVUWQZMXUFMLOL-GKVSMKOHSA-N	479.960	5.384	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl	2772030	BFWSYKPRSBAJEF-WAIKUNEKSA-N	472.006	5.343	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12	239164854	NAQJXLPSNGAHHM-NDKONCKKSA-N	462.977	5.691	30	50	JKEA	
C=C(C)COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1	888090021	WQYVKLNHORGNGU-MHZLTWQESA-N	483.612	6.492	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	1082116	ZYOXTDINWKEANV-WXTAPIANSA-N	496.003	5.670	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1	2573681	RLCINGXCKLZAKL-JOCHJYFZSA-N	450.966	5.247	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	2741492	NDDQNLXEPIVLMP-DEOSSOPVSA-N	484.423	6.383	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccs1	2758858	QLFKMAFARAMOLE-CJAUYULYSA-N	483.655	5.415	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OCC)cc1	4231454	QTHNQTVJTTZWFY-OVVQPSECSA-N	477.586	5.414	30	50	JKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4282577	ORCNLAIHXCZOLX-YZSQISJMSA-N	486.977	5.051	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(OC)cc2)cc1	8984671	WUGHYKSKXYVKBY-ONOMSOESSA-N	468.553	5.624	30	50	JKEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)CC1	12052395	YWGGIHOZIUKKNP-XNMGPUDCSA-N	462.678	5.256	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416408	GIRVLPDMTXJFNH-MYYSRTQBSA-N	464.587	5.949	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C(C)(C)C)s2)C2=C(CCCC2=O)N1	15836554	PTSGPZRRSZQUSZ-HSZRJFAPSA-N	488.575	6.671	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1	16729418	DWFJWITYNXJKEN-QHCPKHFHSA-N	491.613	5.932	30	50	JKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97950951	ABSZQYIQQYJEFX-JOCHJYFZSA-N	481.911	8.141	30	50	JKEA	
CCCCCCCCCCCCn1c2cc(Br)ccc2c2ccc(Br)cc21	113809610	NBJGUMLGJPJNLO-UHFFFAOYSA-N	493.327	9.240	30	50	JKEA	in-vitro
COc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1	263615420	CHFIIHJQSQFHRG-UHFFFAOYSA-N	478.328	5.791	30	50	JKEA	
C=CCn1c(SCCC(=O)NCCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O	1100423	DHRYTFPXKUPELO-UHFFFAOYSA-N	475.639	5.152	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	6355372	SUKZZWPEGBHTIE-RUZDIDTESA-N	491.540	5.254	30	50	JKEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	19972796	QIWBJYWIZPRIQA-UQBPGWFLSA-N	491.609	5.382	30	50	JKEA	
O=C(c1ccccc1)N(Cc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	100314677	GRNOZMPHHMCJJB-UHFFFAOYSA-N	467.262	5.925	30	50	JKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COC(=O)CCc1ccccc1	252680152	WPQKMAWYKDSBAX-ZYAWZJGOSA-N	462.630	5.880	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C(=O)OC)cc1	970189	YIHAYLTWOMMOSQ-KPURRNSFSA-N	480.564	5.784	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F	1067170	RTJGRENTVWAYTB-OYHNWAKOSA-N	475.894	5.893	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CCC3)cc1	1178730	JGTKAPMXXLRBKY-JOCHJYFZSA-N	472.532	6.034	30	50	JKEA	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1	2109189	HIYXBNZOMQEXQB-UHFFFAOYSA-N	459.317	5.973	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccc(OC)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9113581	BMHIZECIIQYECQ-AREMUKBSSA-N	475.585	5.441	30	50	JKEA	
C=CCN1C(=O)[C@@H](Cc2ccc(C)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	9380058	KTEMNUOTJZSOKR-HWRYFGFYSA-N	463.990	5.971	30	50	JKEA	
Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(Oc3ccccc3)cc2)Nc2nc(C)cc(C)n2)cc1	15415859	VEZXUQRPKCUNJR-UHFFFAOYSA-N	487.585	5.463	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(CC)C3=O)cc2)c(OC)c1	22228947	OUIPLJHWUFEZOO-JWGURIENSA-N	455.601	5.103	30	50	JKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	31597140	LADJWZMBZBVBSB-LRNUYZPVSA-N	484.721	6.537	30	50	JKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C1=O)cn2C	263585627	KVTKDPWESQTJRO-ULDGNCBVSA-N	483.524	5.022	30	50	JKEA	biogenic
C[C@@H](c1ccccc1)N1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2404339	PYBIVMQQUMNHIC-ODCWNRFASA-N	488.481	5.103	30	50	JKEA	
C=CCCC(=O)N(CCC1=CCCCC1)Cc1cc2cc(C)ccc2nc1N1CCN(C(C)=O)CC1	14959132	XFDMHPCUGBTNNU-UHFFFAOYSA-N	488.676	5.397	30	50	JKEA	
O=C1/C(=C/c2ccc3ccccc3c2)CN(Cc2ccccc2)C/C1=C\c1ccc2ccccc2c1	20115475	UOLRDCRZYXRQLN-YMQWWVFYSA-N	465.596	7.545	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2Br)o1	25694890	QOYQLXNFBRBMEM-QFIPXVFZSA-N	470.363	5.486	30	50	JKEA	
Fc1c(F)c(-c2c(F)c(F)c(Br)c(F)c2F)c(F)c(F)c1Br	95719236	YXLMNFVUNLCJJY-UHFFFAOYSA-N	455.924	5.991	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](O)COS(=O)(=O)c1ccc(C)cc1	101357912	ONZIXUIFJLCXEJ-MHZLTWQESA-N	498.770	7.339	30	50	JKEA	
C=C(C)[C@@]1(O)[C@H](OCc2ccc(OC)cc2)[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C	102319485	VOHGUCKAKXCJQD-XAIDRNMQSA-N	450.644	6.630	30	50	JKEA	
COc1cc2c(cc1OC)-c1cc(-c3cc(C)n(-c4ccccc4)c3C)c(C#N)c(=N)n1CC2	150441586	PHLZLIPZNJKDLP-UHFFFAOYSA-N	450.542	5.154	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(Cl)cc1	681867	HNGODJVTRZCBSL-WINIVTDRSA-N	487.943	6.169	30	50	JKEA	
N#C[C@@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	4546818	GULKNGBEYKDBBG-UIOOFZCWSA-N	488.812	7.920	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccncc2)cc1	19760747	QSIMVHYUETVKLU-PWUYWRBVSA-N	494.591	5.238	30	50	JKEA	
S=C1N[C@@H](c2ccco2)N(Cc2ccccc2)C(=S)N1/C(=N/Cc1ccccc1)c1ccco1	22204186	VCGFPAQELTXUEQ-GUNDDFSMSA-N	486.622	5.495	30	50	JKEA	
COc1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1	105610605	QCYNHYNJKVYWBI-QFIPXVFZSA-N	479.989	5.191	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccccc1F	663842	JIGFSHOUCPVFLQ-UHFFFAOYSA-N	475.423	5.238	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(OC)c1O	1135561	QRNALKLWLVOBTQ-DNOBIOAJSA-N	456.542	5.697	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	1204119	IFRULVALOPGXBF-AVRWGWEMSA-N	465.977	5.662	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccnc1	1250951	UPQBSBFYOVKHQX-KPURRNSFSA-N	465.597	6.300	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1	2185801	XPTHWTLGSFYZSG-RXFWQSSRSA-N	461.558	5.106	30	50	JKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1	2578208	MLHBXILPKOCPDK-UHFFFAOYSA-N	493.647	8.071	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2	4065624	ZJXKQRGEILBXMA-CPJLOUKISA-N	468.906	7.338	30	50	JKEA	
C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1sc2ccccc2c1Cl	8722780	NILQAGJVVHZKTH-INIZCTEOSA-N	469.097	5.164	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	8780552	XEPNWFBYCUCXIV-DWACAAAGSA-N	473.613	6.036	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Cl	16971620	CUGZKDNLUVUMLK-DNOBIOAJSA-N	460.936	6.400	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	25781658	IGSCUNYSYSRLKY-HXUWFJFHSA-N	472.408	5.148	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	253531185	SKYIWOGZYIRINV-YZWYGSOCSA-N	483.737	6.578	30	50	JKEA	biogenic
C=CCn1nc([C@H]2OCCc3ccccc32)nc1-c1cc(Cl)c(OCCCC)c(OCC)c1	1875348925	HIFCNMUDLKQTKZ-QHCPKHFHSA-N	467.997	6.024	30	50	JKEA	
CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	883152	DYVDWEJZXRTCHQ-LGGPFLRQSA-N	454.570	6.246	30	50	JKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)N(c2ccccc2)c2ccccc2)n1	4046374	YFFPURWJTQQHTO-UHFFFAOYSA-N	477.633	7.375	30	50	JKEA	
CSc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	9246801	WRHWVTLMQLHNSV-MHZLTWQESA-N	468.622	6.861	30	50	JKEA	
CCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1	97950518	BBIGZPODGXAYFG-UHFFFAOYSA-N	459.700	6.196	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950675	XGDNHNDBPXQCCC-OAHLLOKOSA-N	493.715	6.453	30	50	JKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC	100686065	PUMXVCULCKZPHH-UHFFFAOYSA-N	492.774	7.187	30	50	JKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21	245312505	VCZNNQKWGFMFQI-TXQUNOLYSA-N	477.564	5.022	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253498750	PNDHMMQVMNVWPV-TZXULJSLSA-N	484.765	7.568	30	50	JKEA	biogenic
CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CCC[C@@]5(C)CC[C@H]43)C2)cc1	257350435	XLJAYIUDMNKNJE-HLVOVVRESA-N	472.735	7.491	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)CC[C@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O	257558397	UTPZDJKEZVYWGA-CDKNGGPGSA-N	490.725	6.321	30	50	JKEA	biogenic
CC(=O)NC[C@H](C)CC1=C2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	1857524667	KESBUZBXJMXUNA-FTIRKSQJSA-N	495.704	5.785	30	50	JKEA	
NC(=O)C1CCN(/C(=N\c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)CC1	2050024846	CVGASPDTNIAYLW-ZXPTYKNPSA-N	466.610	5.753	30	50	JKEA	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)ccc1O	672499	CUSJKXZGIWEQRB-JOCHJYFZSA-N	474.479	5.496	30	50	JKEA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	2091338	GTHIXJCOZOXWCP-ZDUSSCGKSA-N	471.985	6.779	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1F	2727289	WSDVJDVDWIPZGT-HFJWLAOPSA-N	495.616	5.492	30	50	JKEA	
C=CCN(CC=C)C(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O	2840932	JNXTXKCLAXYNOX-UHFFFAOYSA-N	459.373	5.114	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	9635829	VYDGABXILLTDJM-QYBDOPJKSA-N	477.626	5.994	30	50	JKEA	
CCCCCCCCCCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	95848269	NZYMWGXNIUZYRC-UHFFFAOYSA-N	474.770	9.625	30	50	JKEA	in-vitro
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100499135	QMSHAQHPFNIOOZ-FQEVSTJZSA-N	488.912	6.689	30	50	JKEA	
C=C1CC[C@@H]2[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	169423391	NSFVENNIBGTQJE-RVUBIHFESA-N	474.597	6.415	30	50	JKEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC(C)C)cc3)CC(=O)O4)C2=O)cc1	217703858	QPVNQDUSIXVNMV-XYUXXQEKSA-N	456.494	5.540	30	50	JKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC(=O)c2ccc(C)cc2)c1	1304925	FVCMKJBPRIQIIM-VWLOTQADSA-N	479.532	5.346	30	50	JKEA	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3Br)cc2)c(Br)c1	2170822	HJIQZRCONUMSNB-BKHCZYBLSA-N	470.208	7.330	30	50	JKEA	
CC[C@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	8444204	WOGSGMWFWCHKJH-FYSMJZIKSA-N	486.534	6.569	30	50	JKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013701	QFUWBHOZSNHTJE-IADCTJSHSA-N	480.583	6.388	30	50	JKEA	
Fc1ccc(NC(=S)N/N=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)c(F)c1	20533895	INFHSPOUNLWEAO-PNQUVVCRSA-N	488.485	6.307	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]	101017397	MFQOSDJNRAXXHX-UHFFFAOYSA-N	471.660	7.482	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	848116	SPDHKXRCDRLSDH-SETSBSEESA-N	493.603	6.190	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)cc1	1261080	YHUPLGOEEUCBGL-WTYVLRPYSA-N	456.973	6.569	30	50	JKEA	
Cc1c(Cc2ccccc2)c(N2CCN(C3CCCCC3)CC2)n2c(nc3ccccc32)c1C#N	1738919	YSVYYNDBLUAYOO-UHFFFAOYSA-N	463.629	5.713	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	2542091	NFUHHUIGNIHWIH-OAQYLSRUSA-N	460.883	5.965	30	50	JKEA	
C[C@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1	4046349	HJOUYAGZEZVNAE-INIZCTEOSA-N	494.458	6.800	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccc(Br)cc1-2	15016240	IWUIGZGZFVUSIQ-FQEVSTJZSA-N	493.390	5.472	30	50	JKEA	
Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N3)cc1	16346375	NIEVUWQYSNGWTM-JOCHJYFZSA-N	472.614	5.001	30	50	JKEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1	17042810	OGGULRBMDLMXKJ-LJAQVGFWSA-N	466.581	6.081	30	50	JKEA	
Cc1cc(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	19808168	KATHTANNKBKCCD-LJAQVGFWSA-N	492.026	6.233	30	50	JKEA	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]2[C@@H]1C	31350062	SFEUTIOWNUGQMZ-WTDRETKESA-N	468.766	8.596	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	97977063	RPXOCPQSVKGZMV-SFHVURJKSA-N	496.888	5.624	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	861503	WKJGERUUAGCWQB-HRFSGMKKSA-N	475.585	5.265	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)NC2CCCCC2)cc1	2543841	RGPZQHDLNKOUSQ-WPWMEQJKSA-N	461.587	5.198	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2	2882564	NOWOFYUBYIAEAZ-XMMPIXPASA-N	454.555	5.899	30	50	JKEA	
C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(I)cc1	12343316	YVWYTDMIXBAJHM-WGOQTCKBSA-N	491.336	5.646	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2[C@@H]1CC=CCC1	226620090	BCRFWEFLTAXQDV-GDJIYFAZSA-N	490.047	6.579	30	50	JKEA	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253499879	QLMCYKSYVNYOKN-ZNJXZIGXSA-N	484.677	5.854	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@]45O[C@]35C(=O)C[C@H]2C1	257348543	GUGKLNWZNPJYBU-IAJBQJMTSA-N	458.683	6.494	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2sc3c(c2c1=O)CCCC3	2336285	NCCNUWDGMYCBCI-UHFFFAOYSA-N	490.050	5.224	30	50	JKEA	
C[C@]12CN(Cc3ccc(Br)cc3)C[C@](C)(CN(/C(S)=N/c3ccccc3)C1)C2	2485224	CWEMGAJCWZDUJU-ZRZAMGCNSA-N	458.469	5.601	30	50	JKEA	
C=CCn1c(CSc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1	2544635	DEOWZGMQJQJQQX-UHFFFAOYSA-N	460.422	5.494	30	50	JKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21	2597777	WBSLIDKRWVYAMQ-UHFFFAOYSA-N	463.603	6.238	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	8214423	ASWBNKHCZGQVJV-HSZRJFAPSA-O	496.646	5.212	30	50	JKEA	endogenous,in-man
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	8836571	KLTYYCFISGDLFK-JOCHJYFZSA-N	483.351	5.484	30	50	JKEA	
COc1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	8995898	FNKUUSQFBNGLDW-NDEPHWFRSA-N	482.580	6.157	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19805141	XHZGCUAQEHBTLU-QDPGVEIFSA-N	494.547	5.700	30	50	JKEA	
Cc1cccn2c(=O)c(/C=N/c3ccc(SC(F)F)cc3)c(Sc3ccccc3)nc12	170621875	FGNACXJIJOYREX-VULFUBBASA-N	453.539	6.219	30	50	JKEA	
COc1cccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c1O	2861566	QFSPJQWOUSJQCJ-UHFFFAOYSA-N	483.486	6.038	30	50	JKEA	
Cn1/c(=N\N=C2/C=C(c3c(O)ccc4ccccc34)c3ccccc3C2=O)sc2ccccc21	2896114	USYBXCBHSZWRRV-AISAQNATSA-N	461.546	5.684	30	50	JKEA	
CC(C)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	8432238	NGNCCMOJCYCRDA-HKBQPEDESA-N	494.635	6.860	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1	8695495	LZXVASDHFQCRSD-AREMUKBSSA-N	474.963	6.936	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(OC)c(OC)c2)cc1	9058961	CUIQSYULMXNJDN-IIMAJNMQSA-N	498.579	5.633	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9113731	AOEWJTIKSYNOJD-RUZDIDTESA-N	463.364	6.810	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013755	NIHSWWDEHXAREF-IDISGSTGSA-N	452.529	5.826	30	50	JKEA	
C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2ccc3nccnc3c2)CC1	12333246	KXFAYKCPNLXPNR-UHFFFAOYSA-N	462.667	5.459	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)c(OCC)c2)SC1=S	16699734	XAZJMJLRFBOEKH-SHWPBCIMSA-N	481.595	5.100	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	19853321	PGVFQALOYLSONR-JOCHJYFZSA-N	488.937	6.602	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1	100557223	GGWFSVRNECHTQT-RXFWQSSRSA-N	493.625	5.059	30	50	JKEA	
COc1ccc(CCOc2cccc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c2)cc1	218077717	VWSBTIHHZMVBMT-HSZRJFAPSA-N	470.521	5.627	30	50	JKEA	biogenic
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	245224191	SFEUTIOWNUGQMZ-VZXULUJXSA-N	468.766	8.596	30	50	JKEA	biogenic
C[C@@]1(c2ccc(C#Cc3ccccc3)o2)Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1	252506943	WDNVNTVAAIOQQQ-JGCGQSQUSA-N	467.568	7.286	30	50	JKEA	
O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253413942	WAWHPDKIQPHPII-DGMIEQENSA-N	475.500	5.718	30	50	JKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1	648741	NWJKNAGMCLZAGU-SANMLTNESA-N	461.558	5.114	30	50	JKEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cc(Br)ccc2o1	2859631	KMKBUTAXLVUTRD-UHFFFAOYSA-N	475.412	5.181	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	8934924	WQOGOCSPRKPQCH-AFMDSPMNSA-N	459.567	5.755	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	28538991	QGJZLNKBHJESQX-XNWPAUOFSA-N	456.711	7.090	30	50	JKEA	biogenic
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c2ccccc21	263587358	GAIFSJKTWFGLGC-ATDNGYSZSA-N	475.422	5.653	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1	2522916	OQLIVAOQCHYGLH-UHFFFAOYSA-N	457.559	5.583	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2	6474003	DBKGBOJNKQGJII-BVZFJXPGSA-N	450.460	6.565	30	50	JKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)nc1SCC(=O)Nc1ccccc1	8809608	NDHVREGNOVIDPU-UHFFFAOYSA-N	466.522	5.926	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C	8913914	DPCCZZIBDKTNBV-IBGZPJMESA-N	496.972	5.373	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)cc1F	9472396	KUFSKCFDFNNBFL-FQEVSTJZSA-N	470.294	5.268	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013494	FLMOQEAUMQBNPS-UZTOHYMASA-N	486.974	6.479	30	50	JKEA	
C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC	49611602	WJDIFXKAMNOLBK-LUJVFJMUSA-N	490.003	5.681	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100557375	POKVBZOMKTUNLC-IDISGSTGSA-N	475.585	5.265	30	50	JKEA	
O=C(OCC#Cc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Br)N1	1776002925	MTMGESYLXZNOBZ-DQEYMECFSA-N	485.381	5.129	30	50	JKEA	
CCc1c(C)sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C#N	646561	KQDUYYYJVUVGKG-UHFFFAOYSA-N	452.483	5.290	30	50	JKEA	
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc1	709601	NIVRUGCPUFLHMO-CLYVBNDRSA-N	456.567	6.117	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccccc3c2=O)cc1	801171	XTSKSCGALPXUKH-SANMLTNESA-N	499.563	5.149	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	1180187	IDBHFLYPGKCIME-JOCHJYFZSA-N	480.952	5.194	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063228	LJPCENZEOYADGG-MUAVYFROSA-N	497.566	5.810	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2727241	XJKFCPGVVTYRBV-HXOBKFHXSA-N	498.626	5.314	30	50	JKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2857108	DIMDMECATPQQOK-UHFFFAOYSA-N	496.942	5.467	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(Br)cc2)cc1OC	8738139	LCIXSYVMVRDHNE-XCVCLJGOSA-N	485.305	5.721	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	8855003	BSWDXTJXDLVLPI-KCYKTTMJSA-N	469.628	5.202	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1F	16731158	OUNGJPRFYGQRGP-XMMPIXPASA-N	460.505	5.131	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl	100722477	LHHHBVVGSIKNNY-NRFANRHFSA-N	450.878	7.579	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC	629322	WPTFVXPMUQKZKS-BXKMTCNYSA-N	451.950	5.273	30	50	JKEA	
C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl	1134007	ZCTOFCRYURQWRT-UHFFFAOYSA-N	485.396	5.873	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC	1184410	JXQRGCYAEWNCLJ-HFJWLAOPSA-N	493.625	5.613	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1ccc2c(c1)OCO2	1429676	KPFYAPINULIZCS-KRWDZBQOSA-N	474.582	5.391	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)CC	1459112	GSVJZHKAWIPFAY-UHFFFAOYSA-N	466.574	5.801	30	50	JKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC	18323475	CWRHJPQXJULNQG-RUZDIDTESA-N	478.589	5.511	30	50	JKEA	biogenic
CCCCCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccccc21	100658546	JYLCDLIVKVSVOG-UHFFFAOYSA-N	450.623	5.766	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(C)cc1	2553367	QSOWLXIDBUVFOK-AFUMVMLFSA-N	453.951	5.197	30	50	JKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl	8398303	CWMLYUXOJSLHLC-VKAVYKQESA-N	455.068	5.579	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8424925	PJOGJEMEZVEDPT-LXFBAYGMSA-N	455.598	6.233	30	50	JKEA	
N#Cc1c(-c2ccco2)cc(C(F)(F)F)nc1SCC(=O)Nc1c(Cl)cccc1Cl	20613934	XNMYXNHVRCXTBU-UHFFFAOYSA-N	472.275	6.270	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(OC)c(Cl)c2)o1	25694882	DJEDNWKKCSTLLO-DEOSSOPVSA-N	469.965	5.776	30	50	JKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(OCc3ccccc3)cc2)C(=O)C1	100004751	JVWNFHNMWVGBAM-SANMLTNESA-N	474.597	6.125	30	50	JKEA	
CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1	101016279	CFZIQMPKXUDOTD-UHFFFAOYSA-N	492.597	8.875	30	50	JKEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12	107880426	RACGFZKTFLBFCJ-MTQDOLIESA-N	456.929	5.213	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1	257347926	ZEXMJPXGJRWQQK-RKTBTJGYSA-N	454.695	7.113	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	1082038	BNQFGZIJEPHMLQ-BLRRAGTOSA-N	460.530	5.298	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2727240	XJKFCPGVVTYRBV-GAJHUEQPSA-N	498.626	5.314	30	50	JKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc12	2965638	URWVEFCBNZMAMF-DEOSSOPVSA-N	457.551	6.326	30	50	JKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1	8398589	NTIFCVKMZOGYNE-UHFFFAOYSA-N	456.656	5.485	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1O	13568646	LKHZJYVLNMCAEB-QMTYFTJSSA-N	460.505	5.528	30	50	JKEA	
CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC	59209116	FDCJDKXCCYFOCV-UHFFFAOYSA-N	466.879	11.966	30	50	JKEA	
S=c1n(-c2ccccc2)s/c(=N/C(=N/c2ccccc2)c2ccccc2)n1-c1ccccc1	102302973	MTGNIZUYHSUVDH-XQHINZDJSA-N	464.619	6.738	30	50	JKEA	
COc1cccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)c(Cl)nc12	253392616	KBPQNHADBWPMON-CCVNUDIWSA-N	474.351	6.606	30	50	JKEA	
C=C[C@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	253589708	SITSZSBBGPBOAT-SQPGDVMHSA-N	453.528	5.898	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC(=O)[C@@]2(O)C1	257349821	ROOSTVAEMGGCOK-AAPXYVLCSA-N	470.694	6.275	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)CC[C@@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O	1772820130	UTPZDJKEZVYWGA-ZYRKSGAMSA-N	490.725	6.321	30	50	JKEA	
CCCCCCCCCCCCCC(=O)Nc1c(C(=O)Nc2ccccc2)oc2ccccc12	1775977898	YNRWIIRWXXOSBC-UHFFFAOYSA-N	462.634	8.325	30	50	JKEA	
N#Cc1cccc(-n2nc(-c3ccc(-n4cnc5ccccc54)nc3)nc2[C@H]2C[C@@H]3CC[C@@H]3C2)c1	1875349440	XADGLNFKMKXIEF-VTYHHJSWSA-N	457.541	5.443	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1	719831	OXIVWMAVUPUMCJ-RKOGDMNLSA-N	460.961	6.337	30	50	JKEA	
Cc1sc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)c(C#N)c1C	1073547	VCGMKHZTTUWFFE-UHFFFAOYSA-N	463.360	5.862	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175438	VSMGWHOQUJNRJS-UQBPGWFLSA-N	458.558	5.888	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccs1)c1ccc(F)cc1	1451682	RIDIZZIQARIANH-SFHVURJKSA-N	454.479	5.419	30	50	JKEA	
CCOc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8439442	YJMSCFMJTDKZGT-SANMLTNESA-N	475.585	5.312	30	50	JKEA	
C=C(C)CN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2	12150320	CHTNYNVYWJRQLM-QHCPKHFHSA-N	485.074	6.289	30	50	JKEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1OCc1ccccc1	16995679	PZVZIXCJHUDMDT-AFUMVMLFSA-N	495.402	5.466	30	50	JKEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@H]1c1cccs1	20193106	WRRGUBLSINPTML-OAQYLSRUSA-N	495.670	5.490	30	50	JKEA	
Brc1ccc(-c2csc(N(/N=C/c3ccc4c(c3)OCO4)c3ccccc3)n2)cc1	25560171	SWPNLCCFWXWJFJ-DHRITJCHSA-N	478.371	6.474	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547432	QPQHNPDJSFCADC-DCFHFQCYSA-N	470.519	5.965	30	50	JKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	100461099	ONNCKJVZAXGJGZ-ZZULHHKVSA-N	454.140	7.213	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Nc2ccccc2)cc1	100878848	CUENUWMOXBCGNQ-UHFFFAOYSA-N	450.711	9.630	30	50	JKEA	
Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@@H]32)c2ccc(C)cc2)cc1	245226587	FCNDCUMJXZKEIM-CGWFDZAZSA-N	456.545	5.599	30	50	JKEA	
C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	409414535	WXCCRMLNFFAMJC-NBULATQDSA-N	468.766	9.194	30	50	JKEA	
COc1cc2c3c(c1)/C(=N\Nc1nc(-c4ccc(Cl)cc4)cs1)C(=O)N3C(C)(C)C=C2C	1857526068	GTFDWZIBLCVNBO-NHFJDJAPSA-N	464.978	5.830	30	50	JKEA	
N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1c(Cl)cccc1Cl	662201	CUBFKAYBWLUWKM-UHFFFAOYSA-N	458.326	5.387	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	847693	VQFUQRCUHGDMSV-JIPXPUAJSA-N	475.585	5.407	30	50	JKEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2	901833	DETNLQOQRBNMBD-UHFFFAOYSA-N	464.494	5.298	30	50	JKEA	aggregator
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c1	2364618	KKMCLEKUGXHBIU-BUVRLJJBSA-N	489.666	6.270	30	50	JKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(F)cccc1Cl	2865372	WQRITZGANVCGCL-GOSISDBHSA-N	461.751	6.931	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	8739933	PJNJEVQHTUSNKR-IBGZPJMESA-N	459.285	5.081	30	50	JKEA	
N#Cc1c(NC(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c23)sc2c1CCCCC2	13641494	KILHZYUHNICVFV-UHFFFAOYSA-N	496.617	7.073	30	50	JKEA	
C=C(Cl)CSc1nnc(CNC(=O)c2ccc(C(F)(F)F)cc2)n1-c1ccc(OC)cc1	14977497	NEHRKVTVGUQIDL-UHFFFAOYSA-N	482.915	5.069	30	50	JKEA	
CC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3Cl)nc2C)cc1	25585576	NCNLORGUFHJORQ-FMIVXFBMSA-N	499.017	5.086	30	50	JKEA	
CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC	100302626	AICVNPFGQRNUCD-UHFFFAOYSA-N	468.763	8.941	30	50	JKEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1cccc2ccccc12	986820	UDLJMPAIJRHBPR-FPDKYURTSA-N	457.599	5.911	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1c1ccccc1	2972981	QTALODMHAACPOM-DEOSSOPVSA-N	499.408	6.113	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2993817	WCFPBVNFEKVFMF-WXTAPIANSA-N	491.634	5.793	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1Cl	9186449	WFNANJBTBUFGPE-FQEVSTJZSA-N	455.297	5.180	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccs1	17044210	XHMXHRRDVAVGLM-AREMUKBSSA-N	477.029	6.787	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1	17124388	DAZGISSTKRXSQZ-MRDQGFSESA-N	457.486	5.498	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2c1CC[C@H](C)C2	20419174	XDSPJWSHUKZSKP-INIZCTEOSA-N	478.712	7.042	30	50	JKEA	
CCCCCCCCCCCC[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1	100815656	BMJYTPCJPIAGED-HKBQPEDESA-N	477.736	7.440	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5cccc(C)c5nc3O)CC(=O)O4)C2=O)cc1	263586508	VCDZUPMAMINQTM-BIFQTZPZSA-N	479.488	5.315	30	50	JKEA	biogenic
CCOc1cc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F	390834925	SGPDJVNKSIERTQ-UDDSWRFKSA-N	482.567	6.814	30	50	JKEA	
N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C2=CC=CCC2)CC1	1857800078	FORNIVZIIIFZMJ-UHFFFAOYSA-N	462.937	5.395	30	50	JKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1OC	1168452	WGHVQTBSOJWSKZ-DXPJPUQTSA-N	460.961	6.337	30	50	JKEA	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	2154834	KUZWTQNAFZDXRZ-IENBMRAWSA-N	466.588	8.675	30	50	JKEA	
CC[C@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1	2769942	ZNHMRNYKYJGYLZ-AWEZNQCLSA-N	477.540	6.034	30	50	JKEA	
CSc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(SC)cc4)cc3)cc2)cc1	2941681	DSPGRMPPMZRQSO-OQIGUVFWSA-N	466.675	8.222	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1	6458952	APGCNXPMWFMFLP-QFIPXVFZSA-N	494.341	5.249	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)cc1C	9370553	GSVBPFAOBXNAFO-HHHXNRCGSA-N	484.596	5.910	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	19638074	ZJPXZRHEHAKHHX-OAQYLSRUSA-N	458.396	5.539	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(OC)cc3)c(OCC)c2)SC1=S	22257832	FARQAVWMJJKNHX-HAVVHWLPSA-N	485.627	5.329	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC(C)C)c(OC)c3)CC(=O)O4)C2=O)cc1	217898701	SJDOQYDUWCPHAV-CLVGQAISSA-N	486.520	5.548	30	50	JKEA	biogenic
CCCCCCCCOC(=O)c1cc2c(Br)sc(Br)c2s1	504705785	FWISHXSLVTWFNR-UHFFFAOYSA-N	454.249	7.005	30	50	JKEA	in-vitro
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	690585	HEEVBMIOUFQNJI-SANMLTNESA-N	486.518	6.364	30	50	JKEA	
O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F	1768882	HIPLUHMGKUWARF-ZDUSSCGKSA-N	481.393	5.331	30	50	JKEA	
C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4	2271686	YOBAUEHZSBHTIX-HNNXBMFYSA-N	450.633	5.524	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl	2981009	JGYOOFZCXSTRRS-HXUWFJFHSA-N	478.998	5.149	30	50	JKEA	
O=C(CSc1nc2ccccc2[nH]1)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1	5298038	REQYBPLNOWHSLV-UHFFFAOYSA-N	468.419	6.420	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	10013668	CVRJLMDQBYSJJB-JOCHJYFZSA-N	483.381	5.831	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4onc(-c5ccccc5)c34)c2C#N)C1	13641408	VIEYFJYZLGSPQI-OAHLLOKOSA-N	496.617	6.929	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1OC	18106345	BCVNRUWVBAVXIF-RBSBEOHCSA-N	494.547	5.790	30	50	JKEA	biogenic
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100699833	NHNWQZLGQSWIAP-IBGZPJMESA-N	480.933	6.543	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]	100858223	NDQPZNMAZWVBJY-UHFFFAOYSA-N	455.617	6.548	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1	781248	RGVRSVNSYCTZOW-FYSMJZIKSA-N	475.566	5.168	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1	861219	BEUOJAQXLPPBMA-XMMPIXPASA-N	451.513	5.355	30	50	JKEA	
O=C1C(=C2c3ccccc3C(=O)[C@@H]2C2c3ccccc3Oc3ccccc32)C(=O)c2ccccc21	1176245	LPJCSVKAGSSMIL-HHHXNRCGSA-N	454.481	6.270	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ccccc4c32)cc1	1445924	BFVDFZIKBBKTIB-KPURRNSFSA-N	462.593	7.237	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2scc(-c3ccc(C)cc3)c2c1=O	1895387	MXEAWMLNMWSCCJ-UHFFFAOYSA-N	475.639	5.967	30	50	JKEA	
Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)c1	2081403	VJLDNRMKNOWMSG-UHFFFAOYSA-N	451.595	7.055	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1C	9008365	TVQNKQYKJOZGKH-MHZLTWQESA-N	492.660	5.656	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	9777946	UILOHAMPATUDDS-KDYSTLNUSA-N	476.016	6.496	30	50	JKEA	
C=CCN(CC=C)C(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2	12218456	RGBCAIUHIHCQNK-XMMPIXPASA-N	495.019	6.142	30	50	JKEA	
Cc1cc2c(cc1C)N[C@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2	16426320	ZSXYXCDBJSUIET-XRHLQHRESA-N	457.505	6.330	30	50	JKEA	
O=C(Nc1ccccc1-c1ccccc1NC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	68572482	CJIVRZNFIMVJIN-UHFFFAOYSA-N	476.270	5.626	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC(=O)O	101020908	SAHQPNBMNILGOO-UHFFFAOYSA-N	466.791	10.193	30	50	JKEA	
CC(C)(C)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(C(C)(C)C)cc2)cc1	221731871	MIYADYBMZVAHBG-UHFFFAOYSA-N	483.505	8.051	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	2994307	NXKUSPAWHAJQTR-UZUQRXQVSA-N	471.619	5.545	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccc(OC)c2)cc1	8437726	QFRKPZPSVYTXOR-PIKZIKFNSA-N	495.579	5.099	30	50	JKEA	
Cc1ccc(/N=C(/S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C	8684807	BGXBSWUCCSBLAW-UHFFFAOYSA-N	462.582	6.400	30	50	JKEA	
CCCC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1OCC	12419240	MJMSWWMSKHLBBM-MUUNZHRXSA-N	483.608	7.145	30	50	JKEA	
CCOc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2c2ccccc2)cc1	13573905	YYOCSFLGSMMMBN-QCWLDUFUSA-N	497.580	5.436	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)SC1=S	13896865	PAWLIGWEKHVQRI-ZHZULCJRSA-N	478.060	5.907	30	50	JKEA	
CCn1c2ccccc2c2cc([C@H]3C(C(=O)Nc4ccc(F)cc4)=C(C)NC4=C3C(=O)CCC4)ccc21	16293930	WWFXGZXHAJCJFU-LJAQVGFWSA-N	493.582	6.560	30	50	JKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731508	UNLDNFVFOOHTHQ-AREMUKBSSA-N	488.559	5.877	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1C	24334141	ZFCIMVHFXLPQAC-HHHXNRCGSA-N	490.644	5.603	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12	1772820234	PHMKDBZGQWXPAZ-TXKBSOEGSA-N	458.727	5.970	30	50	JKEA	
COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1	1857799109	OALUHBFCFPHUMC-RRPNLBNLSA-N	490.607	5.738	30	50	JKEA	
Cc1cc(Oc2ccc(CNc3oc(-c4cccc5ccccc45)nc3C#N)cc2)ccc1Cl	1857800706	QOCXEEYMQWFGIA-UHFFFAOYSA-N	465.940	7.733	30	50	JKEA	
C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(OC)cc3)c2c1=O	628327	SWNMNZDUPDLFJG-UHFFFAOYSA-N	464.568	5.341	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1178414	AHQZQOQIYNMVNV-NFQMXDRXSA-N	497.526	5.734	30	50	JKEA	
N#Cc1c(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)sc2c1CCCC2	2067286	UJNVPBBSIMTZLI-KRWDZBQOSA-N	463.217	5.690	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(OC)cc3)cc2OC)cc1	4231409	PHZTWSYXTGYILE-WPWMEQJKSA-N	493.585	5.032	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1O[C@H](C)CC	8444396	MDYYBDCIRXDYDJ-DFXYEROKSA-N	488.672	7.587	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	16731446	XWHSYWWPKSUPEQ-RUZDIDTESA-N	474.532	5.487	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cc(C)sc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	18192552	WFTFVNFDKOGMMQ-JIPXPUAJSA-N	483.637	6.069	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1	20351692	WZDQJEYJFNJYAF-FTBPSBKWSA-N	487.596	5.181	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1cc(Cl)ccc1OC	20419169	VAJVELZEFGGFIT-UHFFFAOYSA-N	469.035	6.517	30	50	JKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100702081	JCWBZILDBPKZGA-QGZVFWFLSA-N	487.324	6.580	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@](O)(C1)C[C@H]1O[C@@]13[C@H]1CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)C[C@H]1O[C@@]132	257349814	RNDSCFXAHGRQTL-BWNTTZHVSA-N	488.709	5.663	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)no1	707849	ALTIOUFWZINGLC-HXUWFJFHSA-N	481.346	5.518	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2	1429729	GBQHBLAMBHFCGH-LJQANCHMSA-N	460.599	5.815	30	50	JKEA	
Cc1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(C)cc4)cc3)cc2)cc1	2165829	MEMUFBNMWAEBFI-CZYCKNNWSA-N	452.579	6.637	30	50	JKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4nc(C(F)F)cc(C(F)F)n4n3)c2C#N)C1	2791118	CWVQHLSLCOPHCF-SNVBAGLBSA-N	479.503	5.941	30	50	JKEA	
C=CCSc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1	3629113	JAFPOESWYOXARI-OAHLLOKOSA-N	460.024	5.633	30	50	JKEA	
C=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC	8437423	HLOAVQWXGSVHFK-NRFANRHFSA-N	465.933	5.045	30	50	JKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	9994387	ZFYKQHCHUWGYAZ-AREMUKBSSA-N	485.584	5.023	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)c([N+](=O)[O-])c2)cc1OC	19791209	AWXFXQWURIPOFP-SOKVYYICSA-N	487.512	5.297	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	19798667	AHZWYDUEOASUBI-NYHFZMIOSA-N	476.787	6.181	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1	19958091	TXKGWLWCPHOBEN-HSZRJFAPSA-N	470.997	5.047	30	50	JKEA	
CCC/C(=N\OC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@@H]([C@H]2CCCSC2)CC1=O	165032376	KRQUFUKTQHISJB-LDJUOPAOSA-N	466.043	6.214	30	50	JKEA	
C=C[C@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	253589707	SITSZSBBGPBOAT-GKTULGETSA-N	453.528	5.898	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2sc3c(c2c1=O)CCC3	2239489	ZPLZKOCTHZKNIB-UHFFFAOYSA-N	457.429	5.476	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O	2727151	OLICQDCLMHXMNX-NSYGIPOTSA-N	489.593	5.478	30	50	JKEA	
COc1cccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)c1	2793639	GXOQYEZOEOVKNC-FQEVSTJZSA-N	474.626	6.611	30	50	JKEA	
Clc1ccc(/C=N/Nc2cc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(Cl)c1	16667913	IIUUINCCYLWEOE-YZSQISJMSA-N	461.441	5.990	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Cl	16971611	CUGZKDNLUVUMLK-XRHLQHRESA-N	460.936	6.400	30	50	JKEA	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1	20323318	FELMNAXECXXPQZ-KBMIEXCESA-N	465.590	5.861	30	50	JKEA	
CO/N=C/NC(=O)c1ccc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C	113164222	BPFUIWLQXNPZHI-LJQANCHMSA-N	474.266	5.204	30	50	JKEA	in-vitro
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1	1848443569	CZWQTXLSOGRWOU-WHXRNRMYSA-N	470.650	5.464	30	50	JKEA	
COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	883371	KICJLEDQASEMSF-JMQGSBJISA-N	456.542	5.692	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC	1203731	UPKUJPCIYRQYEF-ZZTRNUCDSA-N	475.585	5.407	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1	2758859	QLFKMAFARAMOLE-IQGLISFBSA-N	483.655	5.415	30	50	JKEA	
COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Cl)c1OCc1ccccc1	2823476	ARBFODWZEPMDRO-BKUYFWCQSA-N	482.026	6.831	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	8780589	JLGVAXXRLWBVQB-XMMPIXPASA-N	487.662	5.384	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	15836726	RCVRXFPDIHQHQI-HFJWLAOPSA-N	458.558	5.888	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	18163757	LTMWYPMKKUKOSK-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	19761639	MHSHLKOFHPUNPT-DYAGGBNNSA-N	461.558	5.104	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1	100332840	ODKDRYRDXCPSLZ-CLCOLTQESA-N	464.562	5.491	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1NC(=O)CC(C)=O	100813042	WAOJXMYGHJFFGE-UHFFFAOYSA-N	461.643	7.163	30	50	JKEA	
COc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1Cl	263617203	MRWREZJPYCWYJN-UHFFFAOYSA-N	478.328	5.791	30	50	JKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O	714185	MTIDBQMTJLLVER-UHFFFAOYSA-N	489.406	5.954	30	50	JKEA	
C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1	1034731	RIJMSMMXWCTYEM-UHFFFAOYSA-N	456.596	6.053	30	50	JKEA	
COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1	1056906	WXSONDFAKQSPNW-VQIMIIECSA-N	487.507	5.226	30	50	JKEA	
N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2	2487614	OLEOJAKMNHZZPL-UHFFFAOYSA-N	459.369	5.131	30	50	JKEA	aggregator
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4044057	GMZNPKUHFWFKNY-NEKDWFFYSA-N	472.629	5.846	30	50	JKEA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)o1	8854546	UEDMJSZYTCUDEN-OAHLVZFQSA-N	477.292	5.885	30	50	JKEA	
N#Cc1c(O)nc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1	9042007	HOZYVOZTGCTYNM-UHFFFAOYSA-N	454.511	5.244	30	50	JKEA	
C=C(Cl)CSc1nnc(CNC(=O)c2ccc(N3CCCCC3)cc2)n1-c1ccc(OC)cc1	12242752	XIEGSFJEMOJKQL-UHFFFAOYSA-N	498.052	5.041	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cc(C)sc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	18163808	WFTFVNFDKOGMMQ-KDYSTLNUSA-N	483.637	6.069	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(C)cc1	18172553	LULZNRUTKWRQKJ-OOOSNSGVSA-N	492.663	7.784	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3F)C2)[C@H]1c1ccc(C)cc1	18181505	KNNLTRRVPXSFCZ-ACSYHNTCSA-N	454.545	6.445	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	19761542	BDIRTTXPYYSWFV-NIYFSFCBSA-N	461.558	5.017	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2csc(Cn3cnc4ccccc43)c2)C2=C(CCCC2=O)N1	19933275	ISJUWSJVBMGJHE-HHHXNRCGSA-N	494.620	5.753	30	50	JKEA	
Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@@H]32)c2ccc(C)cc2)cc1	230319407	FCNDCUMJXZKEIM-YQHHHJOQSA-N	456.545	5.599	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	709411	MMMVLXUCHWWCIQ-XGCWNURASA-N	490.987	6.432	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1	872426	BMWOVLUZRQKWAA-MHZLTWQESA-N	454.526	5.521	30	50	JKEA	
COc1ccc(C(=O)N(Cc2ccccc2)[C@@H](C#N)c2ccc(OCc3ccccc3)cc2)cc1	1077834	GJURZKYLBDVPRO-LJAQVGFWSA-N	462.549	6.181	30	50	JKEA	
O=C1C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)c2ccccc21	1095447	PQIDLGKQARDJKO-UHFFFAOYSA-N	464.271	5.399	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br	1168435	IHTJBLFKLOOBPO-WXTAPIANSA-N	475.386	6.437	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2544452	USFRWSHPNQRXES-LQKURTRISA-N	473.529	5.527	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	2925643	IQDBOZQEKZMKMQ-YADARESESA-N	496.401	5.000	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4065528	BOLKPGNUAUBCNB-RBISFHTESA-N	471.597	5.933	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2	4082000	RNRGBZHBFSLLLG-ZOYWYXQUSA-N	472.588	7.245	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc(Cl)c1	12402381	RIKASQCFCPYGCU-IBGZPJMESA-N	479.045	6.706	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	15836518	MKIUENZBSRHMMC-QFIPXVFZSA-N	472.482	6.087	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN	32839018	BBYWOYAFBUOUFP-JOCHJYFZSA-N	481.611	5.244	30	50	JKEA	endogenous,in-man
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@@]3(CC[C@H]12)[C@H]1C(=O)C(Cl)=CC(=O)[C@H]14	245339183	RBMXOEUCEBPGAY-HKMYCGRYSA-N	459.026	5.491	30	50	JKEA	biogenic
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(Br)c3ccccc3c2O)cc1	1228652	VVXCXAPSPJUGEK-CVKSISIWSA-N	495.398	6.168	30	50	JKEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3cccc(Cl)c3)c(-c3ccc(Br)cc3)n2)cc1	4528460	UQXWSDFIZXHRJW-DHRITJCHSA-N	496.752	6.309	30	50	JKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	4637207	OKNRQGVOSVGBKJ-IBVKSMDESA-N	470.519	5.965	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)s1	9186498	WRCYPDYWEIMHMG-INIZCTEOSA-N	490.766	5.045	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	16732894	YKBGZPZWOPHWNK-AHKZPQOWSA-N	499.563	5.635	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1	19881136	GHBPDCCDZKATCA-JOCHJYFZSA-N	499.348	5.003	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	20562237	LZWNWPHDJXTCEG-AVRWGWEMSA-N	450.604	5.127	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl	100499137	WCEHKVUQAAOKAL-HXUWFJFHSA-N	488.912	6.689	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857741732	QCXNNNINRUAKEF-VAYDJUENSA-N	470.657	6.375	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	635647	KAUYNMWUTIPRCL-FQEVSTJZSA-N	459.483	5.015	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)O2	1158615	UMMNZZKVCLRPHD-UHFFFAOYSA-N	479.916	5.955	30	50	JKEA	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC	2162273	ADCOOOYXNPFRJV-WQRHYEAKSA-N	478.339	5.398	30	50	JKEA	
Cc1c(/C=C/C(=O)/C=C/c2[nH]c(C(=O)OC(C)(C)C)c(C)c2C)[nH]c(C(=O)OC(C)(C)C)c1C	2519631	XWDCWNLWVIMZCV-PHEQNACWSA-N	468.594	5.783	30	50	JKEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	2983370	DZMGVTJMQSAPMM-UHFFFAOYSA-N	457.401	5.003	30	50	JKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1	8430495	UXOGKCZHIMRWFU-ACSYHNTCSA-N	462.549	6.389	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1	8440734	DSMLUTBGVOHHBV-NBGIEHNGSA-N	465.977	5.200	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8994407	GYIBCSJATVPADK-VWLOTQADSA-N	464.562	5.265	30	50	JKEA	biogenic
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	13319900	LCOKWMXTPDTOSZ-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccccc2)cc1	18250695	YAYNSBQENZSMRD-SIBVEZHUSA-N	492.497	6.158	30	50	JKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2nc(SC)sc2c1	101015807	PLVSJBBMQICSPW-UHFFFAOYSA-N	484.797	7.778	30	50	JKEA	
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1	169688918	TWFMEZWEOBBCSZ-UBFVSLLYSA-N	483.593	5.167	30	50	JKEA	
C[C@H]1CC(C)(C)N(C)c2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226074013	DQQOJCJTMMZWBX-MRDQGFSESA-N	454.618	6.416	30	50	JKEA	
CCCCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	1772493048	ZFDBVXHVLAYZFS-KASCSDCFSA-N	481.745	5.600	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCCC3	1781304	GMQLPLGLRMVSQF-UHFFFAOYSA-N	496.683	5.066	30	50	JKEA	
C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(N(CC)CC)cc2)cc1	2745478	AOHBFHSQILTTMI-SANMLTNESA-N	470.573	5.009	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(CC)s1	8781145	UZPUFFQMSSXPGX-IBGZPJMESA-N	452.414	5.240	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	19770193	BELUHBIMHWJRBB-CJAUYULYSA-N	496.003	5.670	30	50	JKEA	
O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	19774616	RXPJKEAZMHOLBI-UHFFFAOYSA-N	456.589	5.634	30	50	JKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	27550790	SBARLWKQAMBIBA-OAQYLSRUSA-N	470.635	6.160	30	50	JKEA	
OC1(CC#CC[N@@+]2(Cc3ccccc3)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	239433561	XZLPSADMVMLMJD-YTWZBVJHSA-N	470.636	6.501	30	50	JKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)cc1	263585966	OKFSSVMPIJWDAU-AAOXPJKVSA-N	452.384	5.170	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	717042	BPOZOAGOPKFKDE-JIPXPUAJSA-N	485.605	5.862	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(Cl)cc1	1460876	QTXSMCZLZQMZSZ-XFEVJDRUSA-N	486.008	5.219	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nc2sc3c(c2c1=O)CCCC3	2394794	ZTBYYXSNKKERJE-UHFFFAOYSA-N	453.633	5.124	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	2925645	IQDBOZQEKZMKMQ-CYFREDJKSA-N	496.401	5.000	30	50	JKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(S)nnc3-c3ccc(Br)cc3)o2)c1	6974987	ISKDWFWFXSMARL-SRZZPIQSSA-N	470.308	5.047	30	50	JKEA	
CCOc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8439446	YJMSCFMJTDKZGT-AREMUKBSSA-N	475.585	5.312	30	50	JKEA	
Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1	8444225	GTIJUYRURIFXCS-HPGBDJQBSA-N	482.967	6.734	30	50	JKEA	biogenic,in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C	9370824	IWLPRJFUKCPXKW-VWLOTQADSA-N	474.532	5.487	30	50	JKEA	
O=C1N/C(=N/c2cccc(C(=O)O)c2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1	15931934	BAXSNAPIZOKIQY-WQRHYEAKSA-N	469.316	5.299	30	50	JKEA	
COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1C(=O)O	16677412	XESVYJDDFBSEEO-WTTGCPTKSA-N	458.539	5.819	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	18137779	ZVXNSLLIGIHBLO-HSZRJFAPSA-N	456.508	6.504	30	50	JKEA	
CCCCCCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1	100690103	DJOBNAWQUYFHJH-SANMLTNESA-N	453.131	7.939	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	252460222	CSBFMGIPKLOZLJ-PKZQBKLLSA-N	450.772	8.200	30	50	JKEA	biogenic
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	253498128	SHGJAPHTPAAVEC-HNDXSOBMSA-N	453.667	5.214	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]34C)[C@@H]12	253607821	HXWLKAXCQLXHML-AVWXXYNSSA-N	472.710	6.062	30	50	JKEA	
O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)O1	253623883	RVKCVKXMLIDQLB-PWKYRQDESA-N	487.870	5.790	30	50	JKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)C[C@H]1C)C2=O	824567038	ILWCORIBVCINJL-LUTRSUCTSA-N	473.997	5.065	30	50	JKEA	biogenic
CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F	953013587	ACUOAECMLLBZNL-KRWDZBQOSA-N	453.509	5.525	30	50	JKEA	in-vitro
C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	1857525148	YYWAAMFXRSFWRH-FRBSAWOKSA-N	454.739	8.804	30	50	JKEA	
COc1cccc(-c2ccc(C(=O)N(C)Cc3ccc(-c4ccccc4)cc3)c3ccccc23)c1C#N	2325900036	ITNKHQVYXWVVSJ-UHFFFAOYSA-N	482.583	7.326	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	847649	UYIDVDGXEQRZAV-AJTFRIOCSA-N	458.602	5.313	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1	861118	KXOFSJXBEJOGMY-XHCCPWGMSA-N	455.514	5.891	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175332	NJDNLAXXQYLKLL-DCFHFQCYSA-N	486.974	6.479	30	50	JKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2	4086231	GNSHTVDEXCMNSE-IVCQMTBJSA-N	468.906	7.338	30	50	JKEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2Cl)cc1	8903230	ASTYMLGTMPRRRR-HXUWFJFHSA-N	467.930	5.361	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9271703	MRBIVWJLILBAKI-HXUWFJFHSA-N	468.387	5.397	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4OC)nc23)c1C#N	12845404	AHZKNSPLZUGODG-UHFFFAOYSA-N	485.491	5.480	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2cccc(Cl)c2)c1	627325	KZIBUSBYGDBMPE-DEOSSOPVSA-N	465.977	5.696	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1201201	PYUVLCIZCNALHK-GKVSMKOHSA-N	479.960	5.382	30	50	JKEA	
CCN1/C(=C\C=C\c2n(CC)c3ccc(C#N)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21	2566596	YCIFRNXRGVWFOF-UHFFFAOYSA-N	461.589	6.281	30	50	JKEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	6212232	YGJZGPVCIWWRGM-FQEVSTJZSA-N	481.892	5.317	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	9730691	FBSHOLPOJPRMRJ-MHZLTWQESA-N	475.585	5.238	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O	12411364	LMDSCQMKUQOMGG-XRHLQHRESA-N	485.540	5.987	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1	19761582	AMYWHFYWSGWPSB-UUOWRZLLSA-N	451.950	5.273	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	19798804	XVJWGPSPKVQMIV-AFMDSPMNSA-N	461.558	5.017	30	50	JKEA	
CCCc1cc(N2CCN(Cc3c(C)ccc4ccccc34)CC2)n2c(nc3ccccc32)c1C#N	19808011	OTJNRSAIAXRNIE-UHFFFAOYSA-N	473.624	6.096	30	50	JKEA	
C=CCn1c(SCc2ccc(F)cc2Cl)nnc1[C@H](C)Oc1ccc(Br)cc1	20551487	LCBMZHYRLRPAIN-ZDUSSCGKSA-N	482.806	6.451	30	50	JKEA	
O=C(N(Cc1ccccc1)Cc1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	108577079	ROZVMSODJFXHNI-LJQANCHMSA-N	471.319	5.410	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C	257350546	YHJLHWNJZIEBNI-MSUUFCKFSA-N	484.658	5.416	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)sc2c1CCCCC2	1431940	SJNFQHCKHDVVPF-SFHVURJKSA-N	461.543	5.324	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1	1476891	CEENUDISRMUTTP-QFIPXVFZSA-N	493.357	5.021	30	50	JKEA	
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4064388	VSNYRUACCDHCIS-PBBNMVCDSA-N	454.570	6.464	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O	8438434	BEZOVIGAYRFNEM-UQQQWYQISA-N	485.605	6.426	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1	8739189	GBWUZWPTYJHACR-RUZDIDTESA-N	473.525	5.021	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[S@@](=O)Cc1ccccc1	16285792	LSSMKUCTANHXGY-LJAQVGFWSA-N	452.548	5.742	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc(Cl)c1	17138566	CBMQJGUOQVJRKN-MUUNZHRXSA-N	471.000	6.726	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	19771469	JKKBXKAROXUOPZ-CRICUBBOSA-N	481.976	5.282	30	50	JKEA	
CCOc1ccc(/N=N\c2ccc(O)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1	100469230	YENQGRJLIDXWRH-OQCIYUAISA-N	450.411	5.469	30	50	JKEA	
CCc1cccc([C@H](C)CC)c1NC(=O)[C@@H](C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O	100721910	NGYBPWUWCBBVPM-VLIAUNLRSA-N	451.950	5.478	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253530627	ODSSDTBFHAYYMD-KNZBCXELSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O	1148330	PWLMCRKPIUSDJM-XDHOZWIPSA-N	472.360	5.015	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2	1430154	MSOUBYRSXHKDLJ-LJQANCHMSA-N	474.626	6.061	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	4081656	YNHRTDLBKINQBA-DNOBIOAJSA-N	471.513	5.592	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	9635708	UUWFDEVABYCSCA-UQBPGWFLSA-N	497.682	5.805	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1OCc1ccc(Cl)cc1)CCCC2	20602295	YBYYNRKDYSVFOE-UHFFFAOYSA-N	468.782	6.076	30	50	JKEA	
CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S/C1=N\c1ccc(OC)cc1	225385413	CWYICXJHVPIMHC-HSIVCTKQSA-N	488.565	5.596	30	50	JKEA	
O=C1C(=C/C=C\C=C\C=C2N(c3ccccc3)c3ccccc3N2c2ccccc2)C(=O)c2ccccc21	1775984653	UGAAQFHWCYHURR-NTXSPULPSA-N	492.578	7.936	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(C)sc1SC	1142706	XRYKDIWCFLHMDO-HTAPYJJXSA-N	453.629	5.703	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1Cl	2532297	SNIJJLNXADRXDU-WGOQTCKBSA-N	464.930	5.025	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2543759	BBSYJYKEVYOPAR-LQKURTRISA-N	489.984	6.042	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccccc3Cl)c2c1=O	2826926	DJOYTTSATFSRNS-UHFFFAOYSA-N	498.029	5.704	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1	4065005	OYTYIPZCTOOVHO-DNOBIOAJSA-N	456.542	5.692	30	50	JKEA	
CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1	8432438	BLEIHOSZQDGZHM-KCWXNJEJSA-N	455.577	6.651	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	8780588	JLGVAXXRLWBVQB-DEOSSOPVSA-N	487.662	5.384	30	50	JKEA	
C#CCN(Cc1ccco1)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12	12247598	NNDIHRXIZVAUQX-UHFFFAOYSA-N	466.541	5.272	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	14980302	HXWLKAXCQLXHML-WGOZWDAUSA-N	472.710	6.062	30	50	JKEA	biogenic,in-vivo
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	18244265	SELXHWILDMMDPY-MUUNZHRXSA-N	481.552	5.981	30	50	JKEA	
COc1ccc(/N=N/C(=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2ccccc2)cc1	100291449	NWLUNGAJUWKHJU-WTRQJZIWSA-N	484.563	7.377	30	50	JKEA	
CCCCCCCCOC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1	102295909	FNZCFIYBPITRFA-PCLIKHOPSA-N	456.633	6.748	30	50	JKEA	
Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccccc2)cc1	2850836	LSABJRBYPRFHHK-UHFFFAOYSA-N	485.638	5.786	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCC(C)C	2859599	LYCFKHIVVSHIEI-OAQYLSRUSA-N	462.384	5.015	30	50	JKEA	
CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Br)ccc1O[C@H]2c1ccccc1	2926475	GRHZKJFWKKKIPG-DEOSSOPVSA-N	480.446	7.261	30	50	JKEA	
O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccncc2)o1)c1ccc(Cl)cc1	8737833	ZOBGHXNIJVNQQI-LHLOQNFPSA-N	480.893	5.094	30	50	JKEA	
CCCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCCCCCCC	100730512	YITWKQILUUNMER-UHFFFAOYSA-N	482.926	9.761	30	50	JKEA	
COc1ccc(-n2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)cc1	636439	OOUDOQGQTPXCEA-UHFFFAOYSA-N	453.889	5.360	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)n2)cc1OC	1125836	VXMPGKPOZNCAKI-UHFFFAOYSA-N	490.459	5.042	30	50	JKEA	
C[C@]12CN(Cc3ccccc3Br)C[C@](C)(CN(/C(S)=N/c3ccccc3)C1)C2	2485228	XMSYYNBUKFUHCL-ZRZAMGCNSA-N	458.469	5.601	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	2502770	LMZGTKSIJNHFDR-FQRUVTKNSA-N	471.578	5.559	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2758199	FHYMLBDWYCUYQH-XDHUDOTRSA-N	453.941	5.794	30	50	JKEA	
O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	8846445	SPHARBYMFNPXRW-QFIPXVFZSA-N	498.318	5.240	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	12384445	WVVRUQPLNGQVIT-MUUNZHRXSA-N	482.580	6.161	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	12648785	UHSZUPHJTPXZPU-ONOMSOESSA-N	481.552	6.214	30	50	JKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	16346937	OIJKIODCUSINEQ-UHFFFAOYSA-N	481.578	5.114	30	50	JKEA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)cc1	19833401	HINAJPXLCPPHQI-ZVHZXABRSA-N	474.424	5.107	30	50	JKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCC	1501017172	CPDJNFOAARXMMT-NGXZUFBYSA-N	497.805	6.973	30	50	JKEA	
O=C(Nc1cnc(Cl)c(C(F)(F)F)c1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F	1775997437	HZQOOGIAOZOASC-UHFFFAOYSA-N	452.717	5.350	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1	1156373	UUTAIWSVIYAISQ-UHFFFAOYSA-N	462.517	5.931	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	2373320	STYPLZLSUKRWBQ-HAHDFKILSA-N	475.639	5.961	30	50	JKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1sc2ccccc2c1Cl	2553679	BEQXLDWJSBXKLJ-AFUMVMLFSA-N	465.987	6.094	30	50	JKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	2858865	UQEIXLBDGZULQH-UHFFFAOYSA-N	497.835	5.755	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	4097722	ODSSDTBFHAYYMD-YOJQYFTNSA-N	468.766	8.596	30	50	JKEA	biogenic,in-vitro
O=C1CCCC2=C1[C@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2Cc1ccccc1	12376403	HENGLVHGTJNJFG-JOCHJYFZSA-N	497.300	5.074	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	15931431	SKSDTIQMKLXXGO-HXUWFJFHSA-N	486.435	5.457	30	50	JKEA	
CCC/C(=N\OC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@H]([C@@H]2CCCSC2)CC1=O	43058512	KRQUFUKTQHISJB-DQEGRWBXSA-N	466.043	6.214	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1	100561996	IYASPGXQVGMFOY-AVRWGWEMSA-N	481.976	5.369	30	50	JKEA	biogenic,in-vitro
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OCC)cc1)c1ccnc2ccc(OC)cc12	252428153	RDNYIXWOKCOROQ-QRKUOHCASA-N	472.585	5.437	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	861192	XAHLYGIIWVMYDA-VFNWGFHPSA-N	464.389	5.320	30	50	JKEA	biogenic
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	2508672	GPWXTAUIMSICIY-UHFFFAOYSA-N	490.460	6.039	30	50	JKEA	
Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)cc3n2)cc1	3629495	UEIKTPTWYSVQFV-AWEZNQCLSA-N	495.530	6.034	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1	8424942	SBJGCKKTRLOVKU-NIYFSFCBSA-N	479.020	5.721	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013708	UDFQJVBQDOZJOF-PZGXJGMVSA-N	496.582	6.225	30	50	JKEA	
C=CCOc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(CC)C(=O)C2CCOCC2)CC1	14993603	XPGFKAHFGYLJGC-GDLZYMKVSA-N	490.688	5.350	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2[C@@H]1CC=CCC1	226619970	FYQIGRMDPRLFOI-NGOKVRLYSA-N	461.650	5.736	30	50	JKEA	
O=C1/C(=C\c2ccc3c(c2)OCCO3)C[C@@H](c2ccccc2)C/C1=C\c1ccc2c(c1)OCCO2	253415764	WTPFYNGRVVEEII-UDQSBNBRSA-N	466.533	5.843	30	50	JKEA	
O=C(ON=Cc1ccnc(SCc2ccc(Cl)cc2)n1)c1cc(Cl)nc(Cl)c1	257353415	RAIXIVCKJURNDY-UHFFFAOYSA-N	453.738	5.315	30	50	JKEA	
C=CCC[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1nn(-c2ccccc2)cc1OCC=C	1875294695	NDTOTIAFBXYKOY-ZKMPZPQNSA-N	492.664	5.223	30	50	JKEA	
N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCC2	673758	AQCBUMBLDPOOBX-HKUYNNGSSA-N	471.508	5.608	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O	717971	ZJDILBBHTUOOOP-DEOSSOPVSA-N	464.359	6.380	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	1107173	NPGAAHDIJIJNCV-JWIGPWBQSA-N	485.496	5.312	30	50	JKEA	
C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc4ccccc4s3)nc21	1141708	GWNPATSJBSNIIU-KRWDZBQOSA-N	460.588	5.285	30	50	JKEA	
N#Cc1ccc(-c2ccc(OC(=O)CSc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1	1796627	XHFVIIOOKZTQAC-UHFFFAOYSA-N	458.417	5.850	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1C#N	2737835	UBWQATWVYLNBLB-UHFFFAOYSA-N	476.399	6.721	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	3039765	PAWZKBMLLHFGSD-OAHLLOKOSA-N	468.174	6.944	30	50	JKEA	
COc1cc(OC)c(OC)cc1/C=N/Nc1ncnc2scc(-c3ccc(Cl)cc3)c12	9461274	AGDSVMABGBYZKJ-NSKAYECMSA-N	454.939	5.484	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	10013585	NETSHIJARFEVOU-KMRXNPHXSA-N	482.555	5.835	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2[N+](=O)[O-])o1	12384435	AKJDKJAMABSQGK-UHFFFAOYSA-N	461.514	6.255	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	15836720	RCVRXFPDIHQHQI-WXTAPIANSA-N	458.558	5.888	30	50	JKEA	
O=[N+]([O-])c1ccccc1/N=C(\O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576146	UYSLEMBPJRAGLS-MRVPVSSYSA-N	450.160	5.218	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	100553255	VXNXWFKMZOXNPL-NIYFSFCBSA-N	496.003	5.758	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257357450	ODSSDTBFHAYYMD-JOFCBWFHSA-N	468.766	8.596	30	50	JKEA	
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1	1875387114	PHGKEUOLMGCCSU-MHZLTWQESA-N	484.575	5.009	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	1202050	SJZHCIHELLKMAI-AYWVHJORSA-N	493.603	5.843	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1	1204035	IOWSXICVWIFAJC-DWXRJYCRSA-N	496.003	5.670	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1	2188639	FPHCOVJWPCAUKA-GDLZYMKVSA-N	499.651	6.746	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OC)cc1	2542621	NLLWOAYQFGNXDV-WPWMEQJKSA-N	477.586	5.332	30	50	JKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Br)c1)Nc1ccccc1N2	4047845	CEXCHUIKPRGQCX-SSOJOUAXSA-N	479.805	7.082	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	8846462	FXDNKLHIETWYKC-QHCPKHFHSA-N	492.369	5.939	30	50	JKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(C[C@H](c3cccs3)CC2=O)N1	8855002	BSWDXTJXDLVLPI-WOGXIUBCSA-N	469.628	5.202	30	50	JKEA	
CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2	8951942	PPWMUQZDTAQAON-AREMUKBSSA-N	460.555	5.136	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	9861127	SDRRYPYJHORPCN-HXUWFJFHSA-N	472.770	5.104	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(C)cc2)CC1	20132501	WWIVBBKPVXFXNB-UHFFFAOYSA-N	451.618	5.641	30	50	JKEA	
Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl	245226965	UOCUAURUGNTJOU-BKTCTLKNSA-N	469.972	5.038	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	848076	SEHBNGRBHKPVRX-NIYFSFCBSA-N	493.987	5.630	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1	1155581	BISNXSWTUBMOGQ-WINIVTDRSA-N	492.015	6.196	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1	2542957	BZCPCBSAKQIUQQ-MFKUBSTISA-N	453.951	5.278	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1	2731725	PGEJBZKVJUYABY-UZTOHYMASA-N	491.584	5.027	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl	2779770	DCEWKQOSFUJHEE-NIYFSFCBSA-N	496.003	5.290	30	50	JKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CSCc1ccccc1	2865496	TUDTZPJHQYLXFA-NRFANRHFSA-N	455.410	6.829	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cc(OC)c(OC)cc4OC)c3c2C1	9461104	AFPXWUJXIWSGJA-GOQVHDTASA-N	468.623	5.704	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013654	QPQHNPDJSFCADC-NFQMXDRXSA-N	470.519	5.965	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@]45O[C@]35C(=O)C[C@H]2C1	25551957	GUGKLNWZNPJYBU-BLTLTBPUSA-N	458.683	6.494	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037448	RHMGQKDHCDYNTO-ZNRXUEPQSA-N	499.654	5.304	30	50	JKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)O)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349082	LJPUGRPGGYXVTB-DWRDYBKYSA-N	456.711	7.832	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	688376	WHNJOFNXEAAEGV-JOCHJYFZSA-N	496.405	5.095	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	797794	XMNWHRAGTWPXSE-VWLOTQADSA-N	496.950	5.532	30	50	JKEA	
CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)/N=C(/C)O)cc3)c3ccccc3n2)cc1	995205	CIXFCEPFGWODEZ-UHFFFAOYSA-N	489.553	5.218	30	50	JKEA	in-vitro
COC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c(C#N)c1C	1200540	OBSZFFOYVYDNTL-UHFFFAOYSA-N	455.539	5.799	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1	1423038	LYGMFVZPHYYZIO-MRXNPFEDSA-N	488.059	6.073	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1	2188217	FAESZZMFTUVEEV-OAQYLSRUSA-N	469.006	5.406	30	50	JKEA	
CCCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC)cc1	8444099	CPOREFAOAACNOT-NRUKRWIHSA-N	494.635	7.176	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	9271362	ULMWCTDKHBBRGE-FQEVSTJZSA-N	483.749	5.276	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9339470	VVWRZZQTWSWJGF-HXUWFJFHSA-N	468.387	5.397	30	50	JKEA	
CCOc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	9635929	WJCYHUQKGHKNSI-NDEPHWFRSA-N	466.581	6.538	30	50	JKEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)cc1	12217818	PGCRQRWOZDRQJV-NDEPHWFRSA-N	484.684	5.039	30	50	JKEA	
C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)C1=O	16225648	KUUXLSNPPHTNAJ-WQRHYEAKSA-N	492.778	5.360	30	50	JKEA	
CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1	18068112	DXVAKFMLUVWDMR-KXWHUPIZSA-N	472.636	5.021	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	19229223	OKQYIZXNWJOKSH-OAQYLSRUSA-N	458.396	5.539	30	50	JKEA	
CCCCCCCCOc1cc(C=O)c(OCCCCCCCC)cc1I	100313484	XBLXIWSNVRTGAD-UHFFFAOYSA-N	488.450	7.582	30	50	JKEA	
CCCC/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1ccccc1	100331544	UNNYIKBSJHMCBG-VKELSTCCSA-N	477.417	5.477	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	853885	BETWZARPZFSNTM-CUNXSJBXSA-N	484.983	5.840	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1175439	VSMGWHOQUJNRJS-DFBJGRDBSA-N	458.558	5.888	30	50	JKEA	
CCc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC)c(C)c3C#N)c3ccccc3n2)cc1	2081662	ZWFRTIBCQCNSHB-UHFFFAOYSA-N	455.539	5.745	30	50	JKEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	2190631	WVEKRYWOMUDKCU-OAQYLSRUSA-N	476.411	5.023	30	50	JKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(-c4cc(OC)c(OC)c(OC)c4)n[nH]c3=S)ccc21	9090183	YWHSYZUEPCXYAD-JFLMPSFJSA-N	487.585	5.643	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013556	SWRDCKRWRFXPQK-AREMUKBSSA-N	475.608	5.915	30	50	JKEA	
C=CCc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(CC)C3=O)c2)c(OC)c1	15800561	VCUUPSUKWSLGBY-JWGURIENSA-N	455.601	5.103	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1	15837385	IVUTYYYOFFFSBG-QHCPKHFHSA-N	469.507	5.378	30	50	JKEA	
C=CCn1c(NS(=O)(=O)c2ccc(Br)cc2)nc(-c2ccc(Cl)cc2)c1C	16512112	KJBPFVLJBLJRLY-UHFFFAOYSA-N	466.788	5.261	30	50	JKEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OC)c(COc3ccccc3)c2)c1	20606407	GNJQUSCHCDGNGC-AREMUKBSSA-N	485.536	5.024	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)N(C(=O)c1ccccc1)c1ccccc1N2	22135385	FSCPFMOGHMKCRX-QABMSTFYSA-N	471.560	6.296	30	50	JKEA	
Cc1c(C)c2c(C)c(C)c1C[C@H]([S+](C)C)c1cccc(c1)-c1cccc(c1)[C@@H]([S+](C)C)C2	25694191	FNWSSHGJMJSJMU-KYJUHHDHSA-N	462.768	7.224	30	50	JKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC	71788533	OQQOAWVKVDAJOI-VWLOTQADSA-N	456.708	7.276	30	50	JKEA	in-vitro
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	101022352	RXESSKGQYMVTTR-KRWDZBQOSA-N	452.879	5.845	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1	812879	KFKSXBDXVHNGBS-KWMCUTETSA-N	464.521	5.781	30	50	JKEA	biogenic
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Br)cc1	1158073	HWGQILJSNKYQCI-UHFFFAOYSA-N	492.413	6.038	30	50	JKEA	
CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2[C@@H]1c1cccnc1	1199394	JMBGHSVNAKSPFB-QGZVFWFLSA-N	468.376	5.139	30	50	JKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	9994361	PMAMVPXZPVCDAK-HHHXNRCGSA-N	498.579	5.522	30	50	JKEA	
CCn1ncc(-c2ccnc3c(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)cnn23)c1C	13644720	PHPFGAQHTKJYQE-MRXNPFEDSA-N	487.633	5.258	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N=C2O)c(OC)c1	15800559	SFHHDNWGGXZUOS-MOSHPQCFSA-N	461.992	5.864	30	50	JKEA	
COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OC(=O)c1ccccc1	16677228	WINXWCYMHUGZGO-KGENOOAVSA-N	464.930	5.459	30	50	JKEA	
CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1	16731618	UXKGIHNHDPEEKA-UHFFFAOYSA-N	499.558	6.776	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1OC	18106359	BCVNRUWVBAVXIF-LBEKAKSKSA-N	494.547	5.790	30	50	JKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	19912237	UVUIBEKCRAZZJS-HSZRJFAPSA-N	450.491	5.022	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	27547933	RCXZMIQGFIMJBS-MUUNZHRXSA-N	496.582	6.861	30	50	JKEA	
F[C@@H](C(F)(F)F)C(F)(F)C12CC3(F)CC(F)(C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2	100858022	QRFOUMBJIXTMMF-CCXFTSOHSA-N	472.260	6.829	30	50	JKEA	
O=C1/C(=C/c2cc3c4c(c2)CCCN4CCC3)CC/C1=C\c1cc2c3c(c1)CCCN3CCC2	149800014	YGYBVZZKSZKDLD-MKYUKRCKSA-N	450.626	5.914	30	50	JKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C	257349785	RDNPJRPSJKHSGO-OVBQVFOSSA-N	480.755	6.440	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	627564	HCEMGBSMRXUIDZ-UHFFFAOYSA-N	485.624	6.247	30	50	JKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nc(O)c32)cc1	1221289	TTZUDXORABLPAE-OAQYLSRUSA-N	473.598	5.684	30	50	JKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccsc1	2788585	AKRXFAMEACULNS-UQBPGWFLSA-N	481.614	5.087	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2927613	SAUFFGPUSLPGEA-AJTFRIOCSA-N	490.669	5.411	30	50	JKEA	
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)c1ccc2c(c1)OCO2	13282889	UXDMAPHBNNADJG-UHFFFAOYSA-N	462.577	6.114	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21	60272269	DQCSUFSUVJDOBT-UHFFFAOYSA-N	482.797	9.579	30	50	JKEA	
Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	60272716	CFPZGZWDWLUKFW-UHFFFAOYSA-N	472.266	6.613	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100499134	QMSHAQHPFNIOOZ-HXUWFJFHSA-N	488.912	6.689	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(=C)C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O	1772820362	OCFWERYSZNWGQD-CRRWCRTESA-N	470.694	7.350	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c4ccnn4C(C)C)C[C@H]32)C1	1857525239	GCNCNCPWKSDMMJ-HEKXCNPPSA-N	450.623	5.921	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3ccccc3c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1148884	GMDWCMAIYKZRIZ-QFQXNSOFSA-N	457.595	6.215	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(Cl)c2)cc1	1202566	VDDCMQWGQJLOEJ-CLOONOSVSA-N	465.977	5.662	30	50	JKEA	
COc1cc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC	1424712	CTXLUEZNPQUBPC-AKJBCIBTSA-N	482.536	5.812	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2543850	QKRUFPJLNNLMIT-VULFUBBASA-N	471.941	5.418	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	2768152	IEWQIPCJDPQHDM-SANMLTNESA-N	491.584	5.060	30	50	JKEA	
COc1cc(/C=N/O)ccc1OCc1c(C)c(C)c(COc2ccc(/C=N/O)cc2OC)c(C)c1C	2874868	HYCIINXNQYBRCO-HZUVFDMRSA-N	492.572	5.712	30	50	JKEA	
C=CCn1c(Sc2ncnc3sc4c(c23)CCCC4)nc2sc3c(c2c1=O)CCCC3	2905278	RMEDAEVJBCMGHN-UHFFFAOYSA-N	466.657	5.558	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O	6378662	NKEJSFJHCUDNFF-UQQQWYQISA-N	485.605	6.426	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2	16293975	OTKKHMJWTKMUBZ-SIBVEZHUSA-N	463.549	5.538	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(F)cc1	16730207	QOXKFZDUDJGOTL-UHFFFAOYSA-N	465.859	6.162	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2cccnc2)cc1OC	18323915	BUHHCAPCQHGITF-PBBNMVCDSA-N	495.579	5.409	30	50	JKEA	
C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H](C)Oc1cc(C)ccc1Cl	20357261	SWLSXIUJOFVNRH-MRXNPFEDSA-N	491.444	5.628	30	50	JKEA	
COc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1	100530623	FYMMOTGVLAQWQZ-WEMUOSSPSA-N	453.527	5.038	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(F)ccc1F	101264432	YVWIAWIEIZTGMX-NPMXOYFQSA-N	457.904	5.543	30	50	JKEA	
C[C@@H]1[C@@H]2C3=CC(=O)[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C	242723247	YIMHGPSYDOGBPI-YQESMJJZSA-N	470.694	6.269	30	50	JKEA	biogenic,in-vitro
CCCCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	252463146	ZFDBVXHVLAYZFS-ZQXVXQLVSA-N	481.745	5.600	30	50	JKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccs1	252693856	GHNHRYJACXZOME-VWPJXBASSA-N	483.674	5.588	30	50	JKEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)cc1	263585221	GLYGFTUZKMKLQM-JWRUUXOFSA-N	477.472	5.079	30	50	JKEA	biogenic
O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445903	UZLVTWYOZFTELE-MRXNPFEDSA-N	453.614	5.420	30	50	JKEA	aggregator
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(F)cc1	2123444	XKTBWTZUPSVHDD-UHFFFAOYSA-N	481.317	6.029	30	50	JKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C#N)cc1	2789250	DANADAXEZPDTCF-UHFFFAOYSA-N	450.903	5.616	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(OC(F)(F)C(F)F)c1	2955725	DCEKCWYBQDWVJF-XMMPIXPASA-N	469.478	7.386	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	8440554	QVQRKNPQRLWUMP-IDISGSTGSA-N	475.585	5.409	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	10013586	NETSHIJARFEVOU-RBTNQOKQSA-N	482.555	5.835	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)cc1	18181978	RMBIKHSYPXKBPM-WRONEBCDSA-N	471.000	6.959	30	50	JKEA	
O=C(Nc1cccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)c1)Nc1cccc(C(F)(F)F)c1	43191317	RVNLFQIVPFGODY-UHFFFAOYSA-O	477.466	5.582	30	50	JKEA	
O=C(O)C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl	95670508	YSPJDMQUTGFRFK-WDCZJNDASA-N	479.884	5.522	30	50	JKEA	in-vitro
O=C1C[C@@H](c2ccc(-c3ccccc3)o2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1	263585698	LMIKDUTVALJRPS-YIRYVTQCSA-N	492.483	5.775	30	50	JKEA	biogenic
COc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	1082704	CUYMSKZDAIEZDM-DEOSSOPVSA-N	497.632	5.582	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	2103478	LLWQWEXVSIQMEM-ZDUSSCGKSA-N	478.399	6.018	30	50	JKEA	
COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1OC	2990068	YRRHKSBORHLKLJ-UHFFFAOYSA-N	455.326	5.254	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1	8738348	WBOKJXWNJLJJTB-QFIPXVFZSA-N	477.586	5.540	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013500	KNQRJXRIGOMHCS-XHCCPWGMSA-N	486.974	6.479	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	10013509	RQUMQERHUUCZOY-MMTVBGGISA-N	482.555	5.835	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12462439	AVZVHWGODYXBSB-CJAUYULYSA-N	492.597	5.812	30	50	JKEA	
COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(F)cc3)NCc3ccc(Cl)cc3)C2=O)cc1	96544393	NIYQWXCGPCYAIY-JOCHJYFZSA-N	497.979	5.330	30	50	JKEA	
CCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	169636834	OCXQIBPNDRJADM-VARSQMIESA-N	481.806	8.003	30	50	JKEA	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12	252428736	XOEFHDXZUDPHKM-PZVYRMTJSA-N	492.575	5.205	30	50	JKEA	
O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253414047	WIAKLVGRLYKAGD-AIRTYWKNSA-N	468.417	5.295	30	50	JKEA	biogenic
CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1N=Nc1ccccc1	254450467	XBKSZYXMIXCUOY-LJAQVGFWSA-N	474.693	9.023	30	50	JKEA	
COc1ccc(C(=O)c2oc3ccc(N/C=C4/C(=O)Oc5ccccc5C4=O)cc3c2C)cc1	824651886	ZNFVIGOBDZKOGR-KGENOOAVSA-N	453.450	5.079	30	50	JKEA	biogenic
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1	1157961	LBDHDGRXQSHRNO-UHFFFAOYSA-N	457.570	5.674	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OCc2ccccc2F)cc1	2192170	ZDUBPVNPHSVQDJ-HKBQPEDESA-N	477.579	7.867	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O	2975096	SRCFMAMAXRDVMN-BWAHOGKJSA-N	485.605	6.372	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1	4171949	WWNOXFQASRCCAJ-VWLOTQADSA-N	473.533	5.070	30	50	JKEA	
O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccccc1F	12375339	AVAVQKSMHAZLIJ-UHFFFAOYSA-N	452.414	5.182	30	50	JKEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	19972799	QIWBJYWIZPRIQA-CLOONOSVSA-N	491.609	5.382	30	50	JKEA	
CCNc1nc(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C(=O)OCC)s1	20607365	WMUNZTANJOPRHQ-UHFFFAOYSA-N	482.509	5.589	30	50	JKEA	
CCCCCCCCCCCCCCCC(=O)Oc1c[nH]c2cc(Cl)c(Br)cc12	100034026	MGKOVBOTMHBOLI-UHFFFAOYSA-N	484.906	8.971	30	50	JKEA	
CCCCCCCCCCCCCCCCCCN1c2ccccc2Sc2cc(Cl)ccc21	100854516	AAXAYQGBPIVREL-UHFFFAOYSA-N	486.209	11.204	30	50	JKEA	
CCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1	101019743	LKFSHTFRPVWMLZ-UHFFFAOYSA-N	464.690	8.951	30	50	JKEA	
COc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)[C@H](C#N)c2ccc(Br)cc2)cc1	624482	XAVSKTZZLNLNQK-DNQXCXABSA-N	464.359	6.130	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1	1174792	CBRUDSWQAKYXQI-JOCHJYFZSA-N	456.464	5.321	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccccc1	1454041	RSSQZOOHFWDUCV-UHFFFAOYSA-N	482.034	5.563	30	50	JKEA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)cc1	1459845	VLWNINMFDBJAFO-KMRXNPHXSA-N	467.569	5.519	30	50	JKEA	
Cc1nnc2n1N=C(c1ccc(F)cc1F)/C(=C\c1ccc(COc3ccc(C#N)cc3)o1)S2	13958296	INVBQBCIXAHOTQ-SSDVNMTOSA-N	475.480	5.308	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2F)cc1	16426574	PJGQWASYXLLCFD-YHAMSUFESA-N	493.376	6.576	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1	842118	YENOZCYVDOAOSF-QHCPKHFHSA-N	461.901	5.334	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2	2878341	VUCGRVFJUOFNES-XMMPIXPASA-N	454.555	5.899	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	8780571	ZNQICFGVZMWKEK-NIYFSFCBSA-N	496.003	5.290	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(C)n2)CC1	11912512	QYXYNVFHIUEAIB-UHFFFAOYSA-N	454.043	5.493	30	50	JKEA	
C/C(=N\NC(=S)Nc1ccccc1)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	20159597	FTMNRTSQLCDDAR-VPUKRXIYSA-N	480.409	5.169	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	22064404	XPCXMXPLAJHIMF-AVRWGWEMSA-N	484.423	6.554	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cc(OC)ccc2OCCCOc2ccc(C)cc2)SC1=S	22358368	MOOWEJJNBWFGBX-JWGURIENSA-N	455.601	5.239	30	50	JKEA	
O=C(CSc1nc(-c2ccccc2)c2sc(N/N=C/c3ccccc3)nc2n1)c1ccccc1	25576013	YQPLDJNHYCTZGE-JVWAILMASA-N	481.606	6.174	30	50	JKEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]21)[C@@H]1C(=O)C(Cl)=CC(=O)[C@H]41	252441341	RBMXOEUCEBPGAY-QRYSFMSTSA-N	459.026	5.491	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1	257347924	ZEXMJPXGJRWQQK-LEIBXNGMSA-N	454.695	7.113	30	50	JKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	844196	VGAXDSXAFUCICB-NRFANRHFSA-N	490.394	5.007	30	50	JKEA	
COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1	2233294	VVAQNPBAIDFJQI-UHFFFAOYSA-N	454.599	6.404	30	50	JKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccccc3)n2)cc1	2275318	USTGRJZSNMJVFC-UHFFFAOYSA-N	466.562	6.279	30	50	JKEA	
Cc1c(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)ccc([N+](=O)[O-])c1C	2829889	ZJWNSLQOYPTYJI-PMERELPUSA-N	492.575	7.934	30	50	JKEA	
N#C[C@@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	4546670	QLJGJHHHITWYMK-VXKWHMMOSA-N	473.197	7.420	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	8413426	LHGLNBBBWJTEMC-OAQYLSRUSA-N	484.369	5.226	30	50	JKEA	
C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SC/C=C/c1ccccc1	9404218	JUFKMXDCEWRNKN-FMIVXFBMSA-N	494.620	5.652	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	16731189	PEHXDTGBHQZWIX-NRFANRHFSA-N	487.314	5.315	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1	19774903	DYRHKZMUHRMLAM-QHCPKHFHSA-N	466.375	5.203	30	50	JKEA	
CCCCNc1nc(CSc2nc(C(F)F)cc(C3CC3)c2C#N)c(C(=O)OCC)s1	20607628	PZEKLRLEGVMYAP-UHFFFAOYSA-N	466.579	5.906	30	50	JKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCSC)C(=O)O)C2=O)cc1	101122801	XIIZGDFYPLQGGI-MPSQLMGGSA-N	481.705	5.833	30	50	JKEA	
Fc1ccc(Br)cc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	239038510	DITPDGOIJKKCJS-UHFFFAOYSA-N	450.355	5.310	30	50	JKEA	
F[C@H](C(F)(F)F)C(F)(F)C12CC3(C(F)(F)[C@@H](F)C(F)(F)F)C[C@@](F)(C1)C[C@@](F)(C2)C3	254391682	QRFOUMBJIXTMMF-VCZKPUQHSA-N	472.260	6.829	30	50	JKEA	
O=C(OCC#Cc1ccccc1)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1	1776002926	MTMGESYLXZNOBZ-JWQCQUIFSA-N	485.381	5.129	30	50	JKEA	
N#C[C@@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccc(Cl)c(Cl)c1	1875389099	BTUMYBNXVSCAQN-MRXNPFEDSA-N	480.149	5.120	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O	1128772	IJOTXBDCNDUHHX-HHHXNRCGSA-N	456.542	5.022	30	50	JKEA	
O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F	1751589	PETXMYIFKTTWKZ-AWEZNQCLSA-N	498.445	6.011	30	50	JKEA	
C=C(C)Cn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2sc3c(c2c1=O)CCC3	2848359	JOJCVUQYCKJWKX-UHFFFAOYSA-N	471.456	5.866	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	16294046	PXWLTDXUPSMVOO-VWLOTQADSA-N	462.565	5.857	30	50	JKEA	
C=CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OCC)cc1	16448544	UMVOOFPWGQTNBK-UHFFFAOYSA-N	489.066	5.680	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c4ccccc4n(C)c3c2)C2=C(CC(C)(C)CC2=O)N1	25783867	FERJJKIUHMKVPP-NDEPHWFRSA-N	490.607	5.969	30	50	JKEA	
COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1	252429349	GCZQEDYGYFHWIG-UHFFFAOYSA-N	485.396	6.010	30	50	JKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	694506	LLCZEDBPVPRULD-MUUNZHRXSA-N	454.570	6.496	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCC2	1430894	CKACDUQZGAJLSQ-CQSZACIVSA-N	454.954	5.819	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Cl)c2Cl)cc1	1453847	ZKNFGFJWVGSDDY-JOCHJYFZSA-N	472.368	5.713	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757828	PIHPOYKBHVBJPV-SIBVEZHUSA-N	461.989	6.187	30	50	JKEA	
Cc1ccc(C)c(-c2csc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)c1	2773452	AEQQDMIOJJJWHQ-UHFFFAOYSA-N	487.628	7.988	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	8780555	XEPNWFBYCUCXIV-SKCUWOTOSA-N	473.613	6.036	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1	15837573	KFMBKMRHORIMDZ-QHCPKHFHSA-N	486.490	5.329	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccccc3Br)o1)CCCCCC2	19841080	REXDKBMOKAYADV-UHFFFAOYSA-N	452.352	5.796	30	50	JKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C(=O)NC(C)(C)c3cccc(C(=C)C)c3)CC2)c1	22358383	AOJPSFKQBXFELS-UHFFFAOYSA-N	488.676	5.960	30	50	JKEA	
CCCCCCCCCCC(=N\O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	102303114	SQHANDYONZDTNH-BZHOXZENSA-N	457.640	6.039	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	718098	ALJFDROAVDRWKD-MRDQGFSESA-N	496.554	7.078	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1Cl	970937	MVNKIAJLZUVJRU-RNODOKPDSA-N	458.341	5.241	30	50	JKEA	
CCOC(=O)c1c(C)nc(SC[C@@]2(O)CCCC[C@H]2SC)c(C#N)c1-c1ccccc1	1134576	ARCDRMYSNWSNEQ-DVECYGJZSA-N	456.633	5.234	30	50	JKEA	
CCOc1ccc(CC(=O)C2=C(Nc3cccc(OC)c3)CC(C)(C)CC2=O)cc1OCC	1421801	JJRUZXNZWDGOAV-UHFFFAOYSA-N	451.563	5.360	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl	2923123	VYTSWELJAGMVQE-KBMIEXCESA-N	482.045	5.998	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)o2)c1	9113497	IYKBKGFCMOTUNY-PPHZAIPVSA-N	461.558	5.444	30	50	JKEA	
CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OC)cc1	34247220	PECLIDRYTLHQPG-UHFFFAOYSA-N	473.679	5.691	30	50	JKEA	
CCCCCCCC(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950741	UTLBZSSSMCSEAV-HNNXBMFYSA-N	491.628	5.876	30	50	JKEA	
CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC	100014632	OILQNNHOQFRDJH-UHFFFAOYSA-N	482.947	12.682	30	50	JKEA	in-vitro
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)cc1	217753447	AIAIGNNBZFUUSD-BTMMFNIDSA-N	480.472	5.167	30	50	JKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1	2758828	XMNDGVPJQGFNLI-AFMDSPMNSA-N	495.616	5.492	30	50	JKEA	
COc1ccc(-c2cc(-c3cccs3)nc(S[C@H](C(=O)O)c3ccccc3)c2C#N)cc1	9085933	FMPHCYCAGGIJDZ-QHCPKHFHSA-N	458.564	6.275	30	50	JKEA	
COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	9313218	FKGDPRWAJKBPNN-JOCHJYFZSA-N	471.395	6.002	30	50	JKEA	
C=CCOc1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1	14999318	UMQXPAFSHOUWPK-AREMUKBSSA-N	498.664	5.066	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1[C@@H](C)Oc1cc(C)cc(C)c1	20345432	MAMMLMMZLZRYCG-MRXNPFEDSA-N	457.987	5.000	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	85590794	TZXYSEYEGNHPQI-UHFFFAOYSA-N	452.808	10.712	30	50	JKEA	
N#CC1(C#N)[C@H](c2ccccc2)C[C@](O)(C(F)(F)F)[C@@H](C(=O)C(F)(F)F)[C@H]1c1ccccc1	250815292	OFYBRSREMVRCFU-XKGFGPFHSA-N	466.381	5.032	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)c1C#N	1067724	WLRRVRPPNIRHCM-HKUYNNGSSA-N	489.523	5.608	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)c1C#N	2884810	KOXQBYVPAPWXLC-UHFFFAOYSA-N	499.474	5.200	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	8816893	SDBRMROCHBVHGM-HHHXNRCGSA-N	499.567	6.654	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	12462438	AVZVHWGODYXBSB-AVRWGWEMSA-N	492.597	5.812	30	50	JKEA	
CC[C@@H](CC#N)OC(=O)N[C@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1	13977352	GYCPCOJTCINIFZ-UZLBHIALSA-N	477.521	5.474	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C	19761363	FGRPUMPYWFJMLK-CCLHPLFOSA-N	475.585	5.407	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1074853	USWAFKWLKRRFJP-FNZWTVRRSA-N	490.024	6.507	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(OC)cc1	1117555	NCSMZMSCVWKJRM-UHFFFAOYSA-N	487.423	5.250	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(S[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C	8398523	XGEQALSXUGXQGY-OAQYLSRUSA-N	478.747	6.795	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccc2c(c1)OCO2	12402380	MQDGIQLTJLKUPO-GOSISDBHSA-N	488.609	5.781	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	19848760	NVBAHXNLPYABFJ-MZNJEOGPSA-N	467.587	5.023	30	50	JKEA	
C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	195813861	CSSFUEGQVWQFKG-UHFFFAOYSA-N	492.245	6.873	30	50	JKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=N/O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348576	HBQJTIRACWIIGL-HAFCDASSSA-N	455.727	7.753	30	50	JKEA	
COc1ccc(CCNc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1OC	632312	OGPIUSDIQDZQES-UHFFFAOYSA-N	456.590	5.928	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC	861248	WRYDWHIBPUMGRL-CBZJRKILSA-N	490.987	6.345	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1	1156206	MXGHLBYJKISTFE-QUGAMOGWSA-N	463.599	5.604	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	2845078	ZIXWZEJLTGVUDZ-DCFHFQCYSA-N	473.569	5.992	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)c([N+](=O)[O-])c1	4552031	QFQDGYYMPCCKEZ-LYAXJZIPSA-N	492.491	6.537	30	50	JKEA	
O=S(=O)(/N=C(\Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1	6456955	LAESJSIXUNYTFL-UHFFFAOYSA-N	472.847	5.625	30	50	JKEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCC	8398602	MBNOXOMZISBMSQ-UHFFFAOYSA-N	450.693	6.017	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	8753347	MXDHTBCFGBWXEL-KCWXNJEJSA-N	452.554	6.006	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Cl)c2)nc1C	13549733	ANLQUFYVKPSBIZ-MRXNPFEDSA-N	488.974	5.126	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	15277511	AIMNKVMKKRXZCZ-JCQPUDPBSA-N	463.515	5.350	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1	217985312	GPNCDDVOLYEKCS-NRFANRHFSA-N	492.568	6.190	30	50	JKEA	biogenic
N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1	1775976658	SMGCFNQTIXRJBP-UIOOFZCWSA-N	478.571	5.868	30	50	JKEA	
C=C[C@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	1857790230	KHTGOHDIOFYLDP-PQQSHOCDSA-N	483.554	5.907	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	685708	JJPGTIZLYKLPGF-WHLCRQNOSA-N	456.542	5.779	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(C)ccc3n2)cc1	2285006	TTWPJGXTJWHKMD-UHFFFAOYSA-N	479.620	7.763	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2774594	HMMAREBPFUATQM-BTYSJIOQSA-N	495.575	5.376	30	50	JKEA	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	3870325	XQLWNAFCTODIRK-NDEPHWFRSA-N	484.637	5.102	30	50	JKEA	biogenic,investigational
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2	4082184	LOINZOKSWCQRLX-UKJJDJLKSA-N	472.588	7.245	30	50	JKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	4177972	QAANDYPHGAULJT-PPHZAIPVSA-N	450.494	6.087	30	50	JKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1	8856207	WYTDXXLCMSBAPG-UHFFFAOYSA-N	482.580	7.190	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(F)cc1	18137187	FCZOFSDZBVAUFP-MUUNZHRXSA-N	454.545	6.211	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1	18172516	JFXZBHQMTDIWTH-SMSORMJASA-N	466.581	6.314	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1	217985391	GPNCDDVOLYEKCS-OAQYLSRUSA-N	492.568	6.190	30	50	JKEA	biogenic
C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C	725237139	OWPPSPZDYGHPAN-GCNJZUOMSA-N	462.580	6.463	30	50	JKEA	
O=C(O)COc1ccccc1/C=C1\S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O	1136516	YEVXTJGDLVCFIT-BXHPTCRHSA-N	466.465	5.237	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1Cl	1157959	DWVKOSLMLUZPRI-UHFFFAOYSA-N	498.406	6.282	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(F)c1	8846349	HJVDHUXLZCNWGS-NRUKRWIHSA-N	496.626	7.615	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC	8919336	FLFVMHZFYZCTTN-HXUWFJFHSA-N	484.961	5.213	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9635945	ZZAFSIMHOALAJP-VWLOTQADSA-N	462.471	6.522	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013774	GQXORBXKEGXFOO-UQBPGWFLSA-N	458.558	5.888	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc(OCC)c2O)CC1	15072947	FCAUYMWKILZHDV-UHFFFAOYSA-N	499.080	5.894	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S	19878969	AVVQOUXCIOCSCR-PXLXIMEGSA-N	461.612	5.634	30	50	JKEA	
COc1cc(/C=N/c2ccc(N(C)C(C)=O)cc2)ccc1OC(=O)Nc1cccc(Cl)c1	25693498	OSIKOTZSCWYLBF-CVKSISIWSA-N	451.910	5.693	30	50	JKEA	
C=CCc1cccc([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O	198439479	PYGSWZHKIAJWDM-OAQYLSRUSA-N	487.499	6.465	30	50	JKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21	247857390	USXPEFIPTBHOJD-FQJHJXCSSA-N	468.940	5.274	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@@]4(C)CC[C@H]32)C1	252320776	QTCHKJHHOXJVTN-XSKJEOJPSA-N	463.574	6.052	30	50	JKEA	
N#Cc1ccc(Cl)c(C(=O)Nc2c(C#N)c3nc4ccccc4nc3n2CCc2ccccc2)c1	1776005463	JCTNPPUHNRZXLV-UHFFFAOYSA-N	476.927	5.476	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1063140	XFHYVCDDYXHKIV-DFHRPNOPSA-N	499.994	6.151	30	50	JKEA	
C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N=C2O)cc1Cl	2899873	BGKWFQYSZGICSC-OQLLNIDSSA-N	463.342	5.238	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(Br)ccc1F)Nc1ccccc1N2	4082923	GPIAWUMRTMLNLL-LMKMVOKYSA-N	463.350	6.568	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2Cl)cc1OC	13568687	VHBXTIOKRDWOSA-RHSMWYFYSA-N	460.357	5.405	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	15746193	FQBZNKAGPKHWLK-VVFBEHOQSA-N	470.572	6.897	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	15837681	XQJCMAVPDPDHLU-DCFHFQCYSA-N	470.519	5.965	30	50	JKEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	19972797	QIWBJYWIZPRIQA-DFBJGRDBSA-N	491.609	5.382	30	50	JKEA	
CCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1	100815538	XXCVIHQIUOANGS-UHFFFAOYSA-N	481.791	6.723	30	50	JKEA	
CCC(=O)O/N=C(\C)[C@H]1[C@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118913417	XFJLKJQWWVLROM-MBIRBJNPSA-N	488.625	5.329	30	50	JKEA	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1	245226044	GCGPCCBFTOUOSH-QMMMHVTISA-N	468.770	7.802	30	50	JKEA	biogenic
CCn1c2ccccc2c2cc(C=Nn3c(S)nnc3-c3ccc(Cl)cc3Cl)ccc21	252429480	UEBDADMJDKGHMU-UHFFFAOYSA-N	466.397	6.551	30	50	JKEA	
O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)O1	252494297	NRIPCHBSJKGDBD-ANQVYJHKSA-N	464.832	5.235	30	50	JKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1	716162	BFZOVCZRFFYFCV-RUZDIDTESA-N	496.003	5.705	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccc(O)c2)cc1	861495	AHOKIQATDMSUSH-NFQMXDRXSA-N	473.569	5.248	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])o1	1192066	COQRXWDOTRJAJW-XMMPIXPASA-N	457.486	5.645	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1202351	LOFTYZRHDQKATO-IBVKSMDESA-N	472.541	5.442	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccccc1Cl	2532092	FQQGTALLNYHOAW-RWPZCVJISA-N	477.948	6.172	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	2741491	NDDQNLXEPIVLMP-XMMPIXPASA-N	484.423	6.383	30	50	JKEA	
O=C(C[n+]1ccc(CCS[C@@H]2Cc3cccc4cccc2c34)cc1)c1ccc([N+](=O)[O-])cc1	2810251	MRSMFTOFSRMZRP-AREMUKBSSA-N	455.559	5.492	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1OC	9110840	ZIEWIQKMVWSAOW-QFIPXVFZSA-N	494.341	5.249	30	50	JKEA	
C=CC[C@H](Nc1ccc(Cc2ccc(N[C@H](CC=C)c3ccc(C)cc3)cc2)cc1)c1ccc(C)cc1	18116416	JRVCPQZDJWRIRA-HJWAMQHWSA-N	486.703	9.353	30	50	JKEA	
CCOC(=O)c1c(C)oc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c1C#N	20168282	VMGDYPCFVYUDJT-UHFFFAOYSA-N	494.334	6.411	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97994409	FAERHQFEMYNVSO-KRWDZBQOSA-N	468.878	5.545	30	50	JKEA	
Fc1ccc(/C=N/Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)cc1	8444978	ADXVGWYYRNNSGI-WKULSOCRSA-N	482.441	5.868	30	50	JKEA	
N#Cc1c(SCc2cn3cc(Cl)cc(Cl)c3n2)nc(C(F)(F)F)c2c1CCCC2	13640457	WQRKJNXHXHGOEF-UHFFFAOYSA-N	457.308	6.098	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2)cc1	18250692	YAYNSBQENZSMRD-AFMDSPMNSA-N	492.497	6.158	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	19848844	ITVBCLIQLYWMMA-CCLHPLFOSA-N	499.588	5.582	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	22064415	XPCXMXPLAJHIMF-CJAUYULYSA-N	484.423	6.554	30	50	JKEA	
CCCCCCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	95698408	IVGHFZFNWWDVLX-MHZLTWQESA-N	465.634	7.289	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1	100309205	MSEHBOQBRYAONO-UHFFFAOYSA-N	461.687	7.933	30	50	JKEA	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2	105207027	YOOAFJXUWGCWJM-IGFPAXGLSA-N	460.839	5.150	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)Nc1ccccc1-2	2073855	GGHKHMYFKNHXHW-QFIPXVFZSA-N	473.514	5.796	30	50	JKEA	
CCOc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1	2157338	BGMZETBMDYXOCF-VDAXTLSASA-N	458.557	7.460	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1	2772092	IJCIWXCNCLPGJW-NLFFAJNJSA-N	465.590	5.484	30	50	JKEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)c1	6143481	XWQVTQNCNHSGAN-GOSISDBHSA-N	484.375	5.009	30	50	JKEA	
CC1CCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1	8407186	RKDPORWKJYXGOS-SSEXGKCCSA-N	495.623	7.294	30	50	JKEA	
CCCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	8444090	RICWMZPGFQLAOW-UGDMGKLASA-N	496.607	6.405	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	8780569	ZNQICFGVZMWKEK-AFMDSPMNSA-N	496.003	5.290	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1	8922965	QEMPCNKAXPNLDV-QFIPXVFZSA-N	454.507	5.718	30	50	JKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3)C5=O)cc2c1	253623625	BUSIDYMRPVHSKI-XLHYMUBZSA-N	465.461	5.006	30	50	JKEA	
C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O	299817525	GXLUGCOZQDLXAJ-PJNKNEGESA-N	468.678	7.436	30	50	JKEA	biogenic,in-vitro
C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Br)cc1	643976	NPEMQCZHISESDA-UHFFFAOYSA-N	458.381	5.267	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)cc2Cl)o1	712425	ZDLDTNDFVNYFMO-UHFFFAOYSA-N	485.407	7.654	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)c(Cl)c3)C2)[C@H]1c1cccnc1	718090	RGUVBVAYJBKQDS-HFJWLAOPSA-N	478.379	6.309	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1	719830	OXIVWMAVUPUMCJ-OQRWROFFSA-N	460.961	6.337	30	50	JKEA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1	2532160	BMVYYEADZHVWJE-ZVHZXABRSA-N	474.424	5.107	30	50	JKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	2532257	SCZLFJACULDUSI-JVWAILMASA-N	478.957	5.333	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2542970	QDSAZZPPQMAPJF-DHRITJCHSA-N	474.369	5.542	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O	2727149	OLICQDCLMHXMNX-GKVSMKOHSA-N	489.593	5.478	30	50	JKEA	
CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	8437617	VLBPIWYTPAXCFJ-XMMPIXPASA-O	482.663	5.685	30	50	JKEA	in-vitro
O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)CCC/C1=C\c1ccc(-c2ccc(Cl)cc2)o1	9332894	GNYPSIWZPPKCAD-NWILIBCHSA-N	475.371	8.733	30	50	JKEA	
CN1C(=O)/C(=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2cc(Br)ccc21	15018402	RMUHPWDEHOGMBS-UIHSXDJBSA-N	490.382	5.604	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	16285859	ZIQFCJXGQZSXPW-MHECFPHRSA-N	450.604	5.129	30	50	JKEA	
CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1	18080850	YWRGQXIDZMNJKU-XHFTXJRRSA-N	493.497	5.186	30	50	JKEA	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	40165424	UHWYQXNZIBLESO-URLMMPGGSA-N	483.822	8.227	30	50	JKEA	endogenous,in-man
N#Cc1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)sc2c1CCCC2	238900214	HZEMEAFFKBPSFH-YTFSRNRJSA-N	489.984	5.203	30	50	JKEA	
CC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)c2-c2ccccc2)C1	630358	SPTXFSBNNCAYCK-UHFFFAOYSA-N	484.577	5.522	30	50	JKEA	
C=CCOC(=O)COc1cc2c(C(=O)OCC)c(-c3ccccc3)oc2cc1Br	2338992	LIGKEJFYTZLRRV-UHFFFAOYSA-N	459.292	5.147	30	50	JKEA	biogenic
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1	2758183	IGDQTXZQCBFZPQ-MUUNZHRXSA-N	465.593	6.230	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	2771743	HMVAZDRFVWTXGE-XDHUDOTRSA-N	497.638	5.135	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1	8994283	PBCQHHVYHDIRHL-AREMUKBSSA-N	461.561	6.203	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[S@](=O)Cc1ccccc1	16285794	LSSMKUCTANHXGY-GDLZYMKVSA-N	452.548	5.742	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)cc1Cl	36046216	XHRTXZPTSKJKOQ-UHFFFAOYSA-N	465.956	6.242	30	50	JKEA	
C[C@H]1CC(C)(C)N(C)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	230144266	DQQOJCJTMMZWBX-QLXKLKPCSA-N	454.618	6.416	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	252460221	CSBFMGIPKLOZLJ-LXQNXJGFSA-N	450.772	8.200	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(F)c2)cc1OC	709750	BNVMNDMPSBCPFO-SOKVYYICSA-N	462.496	5.962	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2772078	COTGBPVIOYXQPR-AVRWGWEMSA-N	483.967	5.420	30	50	JKEA	
C=CCN(CC=C)C(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)c1ccccc1Cl	12444698	MHZJPGGLQANMRC-UHFFFAOYSA-N	474.413	6.286	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2	16293978	OTKKHMJWTKMUBZ-BCHFMIIMSA-N	463.549	5.538	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19848842	ITVBCLIQLYWMMA-NFQMXDRXSA-N	499.588	5.582	30	50	JKEA	
CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1	224685088	NZWBMIPQEFUQQW-ZLNRFVROSA-N	476.798	5.501	30	50	JKEA	
N#Cc1cccc(-n2nc(-c3ccc(-n4cnc5ccccc54)nc3)nc2[C@@H]2C[C@@H]3CC[C@@H]3C2)c1	1875349441	XADGLNFKMKXIEF-XVAYZXCPSA-N	457.541	5.443	30	50	JKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@H]32)C1	2081092667	VHSUWQHYYVDVEW-XXWWFSEPSA-N	486.674	5.963	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	847696	VQFUQRCUHGDMSV-IDISGSTGSA-N	475.585	5.407	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C	2111670	VAPDKIJRHVFXGZ-QHCPKHFHSA-N	498.044	6.103	30	50	JKEA	
CCOc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1	2269741	ZPWZYRIVWMVFRR-CPRQQSDPSA-N	482.576	7.661	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OCc1ccc(Cl)cc1	2544517	KXVXTDPAKYOFCV-CVKSISIWSA-N	453.995	5.947	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	8440103	LWCBJAUGPAALQU-JOCHJYFZSA-N	461.562	5.678	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2cccc3c(C)c(C)[nH]c23)cc1	11790394	ZEXYBKUBHSEFHK-UHFFFAOYSA-N	459.977	6.154	30	50	JKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	15016493	MIUGHKLKDLWRMH-WQRHYEAKSA-N	456.932	6.412	30	50	JKEA	
COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c(OC)c1OC	15016579	NAQPZTKYTANZDH-ZMSDRGEISA-N	482.508	5.799	30	50	JKEA	
Cc1ccc(NC(=O)CSc2nc(C(F)(F)C(F)(F)C(F)(F)F)cc(C)c2C#N)c(C)c1	20602362	YITWJDXMFRRZHO-UHFFFAOYSA-N	479.421	5.899	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccs2)cc1	25783161	WWUUXIMMSIMKAU-HFJWLAOPSA-N	471.582	5.152	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	97950808	CNSCTFBYEHMTBS-QFIPXVFZSA-N	493.903	7.310	30	50	JKEA	
CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N	226950177	JGXSHQPIXJEUSU-HVCNVCAESA-N	479.719	5.880	30	50	JKEA	
CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O	253388625	MPDGHEJMBKOTSU-XKWBQVGQSA-N	470.694	6.413	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	681846	YSUWCPMPMHZNAB-WRONEBCDSA-N	484.552	5.609	30	50	JKEA	
C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)c1	2862425	AUYNSQXZHKSQJW-VWLOTQADSA-N	455.485	5.551	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O	12411367	LMDSCQMKUQOMGG-DNOBIOAJSA-N	485.540	5.987	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc4ccccc34)c(OCC)c2)SC1=S	15277423	ZEDZVLRCDVPXOG-KQWNVCNZSA-N	475.591	5.845	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	16731112	ZPQZZOPBTUWIGZ-FQEVSTJZSA-N	460.288	5.812	30	50	JKEA	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1	22364110	AUOCMUNWYPFROH-FIXRXZRXSA-N	478.935	5.826	30	50	JKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	95671238	QDGYPYFSHOUVLE-UHFFFAOYSA-N	480.526	5.350	30	50	JKEA	in-vitro
CC1(C)CC(=O)C(=CNc2ccc(-c3ccc(NC=C4C(=O)CC(C)(C)CC4=O)cc3)cc2)C(=O)C1	100319776	ZQUVRFACPJZMKK-UHFFFAOYSA-N	484.596	5.862	30	50	JKEA	
CCCCCCCN(CCCCCCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	100677600	HQZGFIVRCZMFHE-UHFFFAOYSA-N	496.139	9.080	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253499401	GCYZHONUJBNDJH-YQGSTPQESA-N	455.727	7.465	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1	707913	JKGFWLWSFRXFOO-FQRUVTKNSA-N	463.549	5.395	30	50	JKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	1123134	MVTSUPSOFALPJQ-JMQGSBJISA-N	485.540	5.982	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccc([N+](=O)[O-])c1	4647309	RYFQVNSPZJOWIN-HXUWFJFHSA-N	459.424	5.300	30	50	JKEA	
C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\N=C\c1ccc(-c2ccc(Br)cc2)o1	6142119	OMUMTLUSLRNCSH-NWCNHZITSA-N	494.414	5.772	30	50	JKEA	
C=CCN(CC=C)Cc1ccc2c(NC(=O)c3ccccc3Cl)c(C(=O)OC)sc2n1	11788840	CNSUNPFUFAEKLS-UHFFFAOYSA-N	455.967	5.163	30	50	JKEA	
C=C(C)CN(CC)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C	12158755	KGHVWRWVTRYEKT-UHFFFAOYSA-N	464.635	5.198	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1	12384454	PQCLZNURCNFZFY-AREMUKBSSA-N	467.525	6.048	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16247495	OAJOKWKJRMSCEZ-QFIPXVFZSA-N	451.906	5.500	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1	16729405	YBQOWJGSXVQQDV-NRFANRHFSA-N	463.559	5.117	30	50	JKEA	
CCCCOC(=O)c1cc(/N=C/c2ccccc2)cc2c1-c1ccc(/N=C/c3ccccc3)cc1C2=O	25559562	FCBAAVATVZXIJM-ZLINXINUSA-N	486.571	7.356	30	50	JKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)cc1	98050385	VCHCXQOCPQAUHD-UHFFFAOYSA-N	493.647	8.017	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	100553246	VXNXWFKMZOXNPL-AFMDSPMNSA-N	496.003	5.758	30	50	JKEA	
CCOC(=O)CO[P@@](=O)(OCCC#N)OC1CCC(c2ccccc2)(c2ccccc2)CC1	585662395	YKFCBIQNANZBIM-MGBGTMOVSA-N	471.490	5.550	30	50	JKEA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)O[C@@H]2C[C@H]3CC[C@H]2N(Cc2ccccc2)C3=O)c(C(C)C)c1	1775970615	HZZZVGYOZNVQOY-GDKKVTFASA-N	497.701	6.342	30	50	JKEA	
COc1ccc2cccc(CC(=O)Nc3ccc(OCc4cc(C#N)ccc4F)cc3C)c2c1	2325865699	MOZDNRVUOCLSTM-UHFFFAOYSA-N	454.501	5.928	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(C)cc1	681795	XAPORIVUGJOOOQ-LYZGTLIUSA-N	467.525	5.824	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@@H]3c2cccs2)cc1	1412688	IVDNOKNMFQRSSG-XHCCPWGMSA-N	458.583	5.986	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757826	PIHPOYKBHVBJPV-BCHFMIIMSA-N	461.989	6.187	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(O)c(OC)c2)CC1	15072665	NRNANDVCBZNRIZ-UHFFFAOYSA-N	485.053	5.504	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	15277505	AIMNKVMKKRXZCZ-NPMABZOXSA-N	463.515	5.350	30	50	JKEA	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)cc(Br)c1O	16393207	NCILLRZRMPNWCF-NRFANRHFSA-N	450.332	5.881	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN	40165335	NOVZJYYJYIFXJC-MZMPXXGTSA-N	479.595	5.020	30	50	JKEA	endogenous,in-man
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	102299919	FTTKFDCSVAEVNL-UDTFROTESA-N	495.575	5.611	30	50	JKEA	
Cc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	102299953	PFTXEIWGBUZSCG-XYFLVOAHSA-N	481.548	5.436	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1003442	QINLFDCPKVGOAP-LYZGTLIUSA-N	467.525	5.824	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1	2771768	PBAFUFYCSHJIRB-GKVSMKOHSA-N	483.655	5.415	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	8894651	YQSQGGMBXDGGMK-NRFANRHFSA-N	489.509	5.451	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)cc2)cc1	8985444	MOZOXFHZHOTREU-SKCUWOTOSA-N	471.597	5.851	30	50	JKEA	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	16667165	CCVZQZYIFMBYRW-CIAFOILYSA-N	455.366	6.464	30	50	JKEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]21)[C@@H]1C(=O)C(Cl)=CC(=O)[C@@H]41	252441339	RBMXOEUCEBPGAY-DDYMGFTISA-N	459.026	5.491	30	50	JKEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	253390222	KZFCFRZONSOCFZ-VMOFAXKOSA-N	490.390	5.383	30	50	JKEA	
CC(=O)O[C@@]1(C#C[C@@]2(OC(C)=O)C[C@H](C)S[C@@H]3CCCC[C@@H]32)C[C@H](C)S[C@@H]2CCCC[C@@H]21	253489418	FELDDAOYJBZONA-MGHMSZLVSA-N	478.720	5.762	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	848114	SPDHKXRCDRLSDH-FYBSXPHGSA-N	493.603	6.190	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	2758123	ATTQDYODEDXOKH-XMMPIXPASA-N	465.977	5.566	30	50	JKEA	
COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2F)cc1	9113019	FEWCDUOIAMDRET-SBGXGKRISA-N	493.560	5.003	30	50	JKEA	
CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	9113371	NHUCYTQLMRBXEA-IBVKSMDESA-N	461.558	5.019	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1C	9241318	SDVCAZNTNVRYER-VWLOTQADSA-N	464.606	5.094	30	50	JKEA	
C=CCN1C(=O)[C@H](Cc2ccc(C)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	9380059	KTEMNUOTJZSOKR-BNEICHJSSA-N	463.990	5.971	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013776	GQXORBXKEGXFOO-KBMIEXCESA-N	458.558	5.888	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccco1	18122398	ZBNINMQLAUOOBH-SANMLTNESA-N	460.961	6.319	30	50	JKEA	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2	105207021	YOOAFJXUWGCWJM-NCRDNXRJSA-N	460.839	5.150	30	50	JKEA	
C=CCn1c(-c2ccccc2)c(NC(=O)c2ccco2)sc1=Nc1ccc(Br)cc1	244718968	LUKRQSHOIPJRGH-UHFFFAOYSA-N	480.387	6.243	30	50	JKEA	
CC1(C)CC(N2CCOCC2)=CC(=NNc2nc(C(Cl)(Cl)Cl)nc3ccccc23)C1	334157872	SVTCZVFKZOWHKZ-UHFFFAOYSA-N	468.816	5.261	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	861505	WKJGERUUAGCWQB-DCFHFQCYSA-N	475.585	5.265	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1	1129939	AUOOXSVONNLMAC-QYBDOPJKSA-N	475.541	5.246	30	50	JKEA	
C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1	1777165	KSMCMVMJPYETBH-UHFFFAOYSA-N	482.410	6.973	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	2727152	OLICQDCLMHXMNX-CRICUBBOSA-N	489.593	5.478	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1	8450783	RNDFNMJQZQDEQD-GOXGLGGOSA-N	478.636	7.476	30	50	JKEA	
C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2\SC(=S)N=C2O)cc1OC	16213105	AZKFMLMMORQDFE-ZHZULCJRSA-N	457.573	5.219	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1	19827831	NLURSVNUYPGBDT-KOSHJBKYSA-N	451.950	5.273	30	50	JKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O	97950834	DLKCFKSRLSHYRM-UHFFFAOYSA-N	452.507	5.693	30	50	JKEA	
OC1(CC#CC[N@+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	239433558	XZLPSADMVMLMJD-BVGRYSDNSA-N	470.636	6.501	30	50	JKEA	
Cc1cccc(C(=O)Nc2c(C#N)c3nc4ccccc4nc3n2CCc2ccccc2)c1Cl	1875369070	PFQNMQXPSSHWJG-UHFFFAOYSA-N	465.944	5.913	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1	647897	IPXJOZAJGKKHSZ-XMMPIXPASA-N	455.551	5.306	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1141034	NWWSKWRTDHVZIK-UUOWRZLLSA-N	467.656	6.437	30	50	JKEA	
Cc1ccc(COc2ccccc2C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1	2999694	MQBHMTLWOMGQHL-UHFFFAOYSA-N	470.609	6.974	30	50	JKEA	
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1	8988069	MSYDUEXKRMCRIQ-NRFANRHFSA-N	476.941	5.741	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013736	VTRLPYNCVDWFBG-KPURRNSFSA-N	495.598	5.892	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013756	NIHSWWDEHXAREF-KDYSTLNUSA-N	452.529	5.826	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2sccc2C)cc1	16265968	XLKUEBKIOXSQHT-AFMDSPMNSA-N	485.609	5.460	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S	16790575	ICESANTWDALMLE-STZFKDTASA-N	492.582	5.233	30	50	JKEA	
Cc1ccccc1CN1CCC(/N=C(/O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1	328578938	ADDGPGXTVAAPAS-UHFFFAOYSA-N	470.569	5.157	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1003441	QINLFDCPKVGOAP-RBTNQOKQSA-N	467.525	5.824	30	50	JKEA	
CCOc1cc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C=O)ccc1O	1165522	MQGXRUKDKNWIJF-AFJIDDCJSA-N	484.552	5.330	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1	1202397	QNJXZXJZTATTCA-QHCPKHFHSA-N	472.368	5.713	30	50	JKEA	
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC	2077120	BSMMGGFTQYVKLG-UHFFFAOYSA-N	493.644	5.592	30	50	JKEA	
C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc45)CC3)=NC2=O)cc1	2314092	VTNGOKIYQZUILP-NCELDCMTSA-N	455.583	5.197	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1	2758788	WLMYQHLJEJRMEJ-OSPHWJPCSA-N	467.587	5.080	30	50	JKEA	
Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1Br	2791462	LQKFQTGVQNLJMC-CQSZACIVSA-N	463.445	5.375	30	50	JKEA	
C(#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1)c1ccccc1	9354957	JIPIGHDUWIGMKF-UHFFFAOYSA-N	472.591	8.478	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(Cl)cc3)c(OCC)c2)SC1=S	12285408	IBOLGRIHNYQQBH-CJLVFECKSA-N	490.046	5.974	30	50	JKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC	101488681	LCMBCJFAKQBFGZ-DHFJEHPKSA-N	496.736	7.796	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1	253500054	VHSUWQHYYVDVEW-VHGBUUPVSA-N	486.674	5.963	30	50	JKEA	biogenic
COc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@H](C#N)c2ccc(Br)cc2)cc1	624485	XAVSKTZZLNLNQK-BJKOFHAPSA-N	464.359	6.130	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1	989116	GAOOLLTUHIOCKU-UHFFFAOYSA-N	471.382	5.982	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1	1002877	ZSZZDYZGDIYWKJ-QHCPKHFHSA-N	486.362	5.152	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C	2788999	FDSXDIZMEXLAPA-SANMLTNESA-N	480.004	6.067	30	50	JKEA	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl	2881075	GISGXFPGFUYZOJ-UHFFFAOYSA-N	497.835	6.043	30	50	JKEA	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8431035	QHCIPKLQKHCWLT-MUUNZHRXSA-N	466.581	6.542	30	50	JKEA	
CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	16286235	HCILPYIMPFJEKG-XDHUDOTRSA-N	451.588	5.462	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(Br)cc4)c3c2C1	25580556	SQQXSOSDSATMEA-NKZWWHGNSA-N	471.468	6.831	30	50	JKEA	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc3occc3c2)NC(=O)N1CCc1cccs1	1875321934	BKIQJMNMNMSERL-NRFANRHFSA-N	492.578	5.175	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(NC(C)=O)cc2)cc1OC	883344	WYNCTHVMQVRNRF-AFJIDDCJSA-N	483.568	5.642	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Br	1130110	KPJMPLGLSBRROJ-MWTRTKDXSA-N	484.365	5.513	30	50	JKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1	8846617	SNFXQKQDIARSAL-SANMLTNESA-N	473.544	6.568	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	9730695	HTOWWHLHOHKLTH-CJAUYULYSA-N	481.976	5.282	30	50	JKEA	
CSc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	12402378	DNPQXVVBGBTEKI-HXUWFJFHSA-N	490.694	6.774	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC	18285566	OIBFQQVVLVEPFR-MYUZEXMDSA-N	460.961	6.337	30	50	JKEA	
C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1csc(C)c1-c1ccccc1	20294151	WTCZTFWLDDCSDS-UHFFFAOYSA-N	450.589	5.170	30	50	JKEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2727258	XFXYOSXCRBTCPS-UUOWRZLLSA-N	469.578	5.217	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1	8996257	RJWIBIQGQMZJEL-NRFANRHFSA-N	460.511	5.243	30	50	JKEA	
c1ccc(C(NCCc2c[nH]c3ccc(OC[C@@H]4CO4)cc23)(c2ccccc2)c2ccccc2)cc1	19300157	SKABPGQSLFTFTE-GDLZYMKVSA-N	474.604	6.070	30	50	JKEA	
Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2	20606537	GHGGXMXTDJRVJL-UHFFFAOYSA-N	478.036	6.272	30	50	JKEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	252517733	QABLZIUPUILGKC-WZKXNIOPSA-N	494.676	5.137	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C	253534051	XLWMRUYWHMZZTI-FLKASFRGSA-N	482.690	5.905	30	50	JKEA	biogenic
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525112	HJPRFXLYHWGFAI-UDKHKMNXSA-N	470.782	9.418	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(F)cc1	1058144	CBWSNVWSUFDDFJ-UHFFFAOYSA-N	461.360	5.072	30	50	JKEA	
CC(C)(C)c1ccc(C(=O)Oc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1	1138338	UGVXQYRXWBJHTB-UHFFFAOYSA-N	470.565	6.331	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Cl	1148293	MHMYDQVUGHAXIV-UHFFFAOYSA-N	458.012	5.161	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1	2578232	LDFIPKOKOMSEIO-UHFFFAOYSA-N	493.647	8.071	30	50	JKEA	
O=C1C[C@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1	6457348	FPJMYSCHJWPSEO-FQEVSTJZSA-N	480.387	5.614	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	8444091	RICWMZPGFQLAOW-JPZYQRIQSA-N	496.607	6.405	30	50	JKEA	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)c(Cl)c3)cc2)s1	8576322	DHLAJDODXDKKQV-KTKRTIGZSA-N	483.402	5.017	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1nc3ccccc3[nH]1)[C@H]2c1ccc(Cl)cc1	9110765	ADEVROAPJFSZBM-NDEPHWFRSA-N	483.015	7.033	30	50	JKEA	
CNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(NC2CC2)n1	15636081	RQQVRIUDFBPJFV-UHFFFAOYSA-N	456.391	5.114	30	50	JKEA	
CCOc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)c(Cl)nc2c1	15636916	KQRAWSWUNMQUJF-MUFRIFMGSA-N	467.960	6.652	30	50	JKEA	
CCCCCCCCCCCCCCCCCCn1c(C)nc2cc(S(=O)(=O)O)ccc21	101016242	BCYWFAMOZYGSRE-UHFFFAOYSA-N	464.716	7.853	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	718270	VRJUSSBQRCHZMI-DFHRPNOPSA-N	466.537	5.394	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	1122174	HCUVFUWSRLXEFP-WWOZWPLTSA-N	462.549	6.319	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NC1CC1)[C@@H]2c1cccc([N+](=O)[O-])c1	1424398	SSVKAJVAMBLAER-HSZRJFAPSA-N	462.575	5.248	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NC1CC1)[C@H]2c1cccc([N+](=O)[O-])c1	1424399	SSVKAJVAMBLAER-QHCPKHFHSA-N	462.575	5.248	30	50	JKEA	
COc1ccc(OC)c([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1	1429725	ONUDJIKSTWQXKF-HXUWFJFHSA-N	490.625	5.824	30	50	JKEA	
N#Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1	2218834	CSJIKRIAMZOAAZ-UHFFFAOYSA-N	464.015	6.143	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1OCC	2731784	NTBQXOLUUYJVLX-CJAUYULYSA-N	481.614	5.088	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8413096	YZWZFGHCPDGUBD-HSZRJFAPSA-N	473.598	5.548	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1	9302189	RCKNJMOKWVVNEL-AREMUKBSSA-N	487.552	5.411	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)c(Br)c1	16392896	YFFKUXLBDZLCHM-JPYJTQIMSA-N	466.375	5.292	30	50	JKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	22239137	QEIJZSYIHOBEHI-KAMYIIQDSA-N	474.314	6.106	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c1OC	218006848	KQISWUIHTMPTKH-RKQRPNFGSA-N	482.410	5.178	30	50	JKEA	biogenic
Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1Cl	710511	DSLMMZHSMRLMPU-NMLDKSGZSA-N	488.343	5.406	30	50	JKEA	
Clc1ccccc1/C=N/OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1	1832083	WWTKHGMRQIHQHQ-FJEPWZHXSA-N	479.927	6.409	30	50	JKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	2792826	DWAMXDDWZNNXEQ-QHCPKHFHSA-N	452.551	5.465	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C	9270391	VPOJLUUVMXRBCI-VWLOTQADSA-N	499.051	5.747	30	50	JKEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	16345533	BMAJIWHHYGWCMB-INIZCTEOSA-N	461.509	5.267	30	50	JKEA	
Cc1c(/N=C/c2cc(/N=N\c3cccc([N+](=O)[O-])c3)ccc2O)c(=O)n(-c2ccccc2)n1C	23550112	DXASJWSMEUKCIR-NUXATEGXSA-N	456.462	5.264	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	27532771	JWUBYTGZXDIVCL-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12	35973825	OSYCOFVSIRMMKT-KDMYIRCYSA-N	495.619	6.552	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	35981160	MILXDAKWVSPOIY-GTQUEGJOSA-N	484.423	6.697	30	50	JKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCCCCCC	97944283	OXPCWUWUWIWSGI-WUKNDPDISA-N	450.792	10.488	30	50	JKEA	
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21	226074691	ROLHJJFLLIADON-FQEVSTJZSA-N	480.652	6.680	30	50	JKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C	2111669	VAPDKIJRHVFXGZ-HSZRJFAPSA-N	498.044	6.103	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1	2185800	XPTHWTLGSFYZSG-FNZWTVRRSA-N	461.558	5.106	30	50	JKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1	2542663	OBUBZNJBLONFGW-JVWAILMASA-N	459.958	6.033	30	50	JKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccs1	4450725	JLYAGVJOKHVVCE-ODCWNRFASA-N	462.527	5.107	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	8766704	VUOMEUGLWKEUEC-JOCHJYFZSA-N	480.406	5.395	30	50	JKEA	
Clc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccc(Br)cc4)cc3)n2)cc1	14257471	DQWQTRVTKMPCBB-LGJNPRDNSA-N	498.833	7.251	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762655	XNRULAKNJFTCMV-FIPFOOKPSA-N	465.549	5.497	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	19907618	SSOMGEZICVQRMV-DEOSSOPVSA-N	496.003	5.926	30	50	JKEA	
Cc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2ccccc2)cc1	95496464	XBQIUYGPPYLNIS-XUXMYZBRSA-N	472.566	5.305	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COCCCCO)OC	100438480	FAOCJNWWPKMKJS-AREMUKBSSA-N	473.739	6.778	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1	100557220	GGWFSVRNECHTQT-FQRUVTKNSA-N	493.625	5.059	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492093	TXJDQLXYLPFIEE-HPNSXLQPSA-N	477.649	5.238	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	1175055	ZOWULQWXVGQDOF-OAQYLSRUSA-N	495.328	6.619	30	50	JKEA	
C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	2975600	LRISOTWSGABVHK-UHFFFAOYSA-N	469.493	5.764	30	50	JKEA	
C=CCOc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(CC)C(=O)C2CCOCC2)CC1	14993601	XPGFKAHFGYLJGC-LJAQVGFWSA-N	490.688	5.350	30	50	JKEA	
CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)N(C)C)cc1N	100853192	VMYZSVSAVCNNLQ-UHFFFAOYSA-N	456.762	7.093	30	50	JKEA	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C\CC[C@@H](C)OC(=O)Nc1ccccc1	821920980	IDKGHWGKWDZODC-YCBLYVAPSA-N	451.695	8.929	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718263	YWWPINNDSJTXMZ-BTYSJIOQSA-N	492.575	5.784	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	853883	BETWZARPZFSNTM-AMGIVPHBSA-N	484.983	5.840	30	50	JKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S	2672508	HKEOVWDHXHRTEC-FCQUAONHSA-N	499.101	6.819	30	50	JKEA	
CC(C)(C)C1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1	4547730	SSGNGLHFJVMZRT-GONBZBRSSA-N	468.251	8.792	30	50	JKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	8424345	FMNVWDZFCCXVLE-INIZCTEOSA-N	483.849	5.444	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc2c(c1)OCO2	9861364	BQHNCFYBCIPRFS-HHHXNRCGSA-N	466.537	5.868	30	50	JKEA	
Ic1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	16512007	NZTDVIKSIQSXQO-PCLIKHOPSA-N	476.321	5.861	30	50	JKEA	
CCN(CC)c1ccc(/C=N/Nc2nc(SCc3cccc(Br)c3)n[nH]2)cc1	20608380	NELHYFAHSYGORJ-LPYMAVHISA-N	459.417	5.152	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	27533065	XPJMTIFUEVSCJO-NDEPHWFRSA-N	493.607	6.425	30	50	JKEA	
CCOc1ccc([C@]2(C(=O)O[C@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1	31333215	CGTWCAVZZBLHQH-NOZRDPDXSA-N	482.363	6.501	30	50	JKEA	in-vitro
O=C1C[C@H](c2ccccc2)CC(NCc2ccc3c(c2)OCO3)=C1C(=S)Nc1ccccc1	100622265	NRTVOHQJNRSAOJ-HXUWFJFHSA-N	456.567	5.345	30	50	JKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)cc1	217667298	OKFSSVMPIJWDAU-MTRWVZMLSA-N	452.384	5.170	30	50	JKEA	
COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1	718077	FCXMYSOIAGWBFT-OQRWROFFSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1141032	NWWSKWRTDHVZIK-KOSHJBKYSA-N	467.656	6.437	30	50	JKEA	
COc1cc2c(cc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F)oc1ccccc12	2323363	OAAIBELYOVSLEM-GOSISDBHSA-N	487.274	5.728	30	50	JKEA	
COc1cc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)ccc1OCc1ccccc1	2668981	OYEZVHYHFVMSCU-QNBNLKTOSA-N	479.989	5.092	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCC(C)C	2859598	LYCFKHIVVSHIEI-NRFANRHFSA-N	462.384	5.015	30	50	JKEA	
CN(/N=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	23115399	WSTQGJTXBPGHRP-QQXSKIMKSA-N	488.345	5.952	30	50	JKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c3c2C1	33672910	KAKVKBBSTKMCEK-GOQVHDTASA-N	468.623	5.704	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2	844578	SPQUZHAMFFIRPS-AZGAKELHSA-N	465.480	5.451	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1OC	883160	IFNVUMYGUKTOPZ-DNOBIOAJSA-N	494.513	6.702	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1	1204043	IOWSXICVWIFAJC-QYBDOPJKSA-N	496.003	5.670	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445795	MPDXYUFISITUQX-GOSISDBHSA-N	465.575	5.497	30	50	JKEA	
COc1cc2c(cc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)oc1ccccc12	2323361	OAAIBELYOVSLEM-SFHVURJKSA-N	487.274	5.728	30	50	JKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4048058	XGPYNBRLHXTBEX-KCWXNJEJSA-N	454.570	6.464	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1	4080666	DWLJVBSLOHQBOS-YMGMXPECSA-N	498.966	6.435	30	50	JKEA	biogenic
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1	4501730	RNTCDTVJDIWCCC-IIMAJNMQSA-N	494.616	6.793	30	50	JKEA	
CC(C)(C)c1cc(/C=N/Nc2nc(-c3ccccc3)c3ccc(Cl)cc3n2)cc(C(C)(C)C)c1	225781852	NEFVFBTWMNPIFC-FDAWAROLSA-N	471.048	7.991	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253500225	ZTCKLNAEULJWDY-JLBBSQKUSA-N	460.812	9.434	30	50	JKEA	biogenic
CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1=C(O)C[C@@H]([C@H]2CCCSC2)CC1=O	256068884	KRQUFUKTQHISJB-OKZBNKHCSA-N	466.043	6.214	30	50	JKEA	
O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1	1875305428	DIUNNQNLSWYYOZ-MRXNPFEDSA-N	484.412	6.682	30	50	JKEA	
CCOC(=O)c1sc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(C#N)c1C	1066995	FDNFWDHPRVWISV-UHFFFAOYSA-N	473.348	5.282	30	50	JKEA	
CN(C)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1Br	1123976	OJBSQWSIQWUIOY-UHFFFAOYSA-N	490.438	6.001	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccs1	2386477	GMXHVKPWANGSBO-UHFFFAOYSA-N	492.470	5.961	30	50	JKEA	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1COc1ccccc1Br	2793108	XLDIEDUULDUEPA-UHFFFAOYSA-N	497.414	6.101	30	50	JKEA	
C=CCN1C(=O)/C(=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)SC1=S	2822598	WYPSAKUGOMQJDB-YVLHZVERSA-N	450.368	5.600	30	50	JKEA	
O=S(=O)(/N=C(\Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1)c1ccc(Cl)cc1	6244588	HMTOKOJKXOCZQQ-UHFFFAOYSA-N	456.848	5.746	30	50	JKEA	
COc1cccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)c1OC	8437062	HLGOUVWBCJVZCV-AQTBWJFISA-N	475.497	5.294	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccc([N+](=O)[O-])c1	9007901	RYFQVNSPZJOWIN-FQEVSTJZSA-N	459.424	5.300	30	50	JKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1	14742027	VQYRHNSMGBNOHC-UGKGYDQZSA-N	490.604	5.411	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	33834368	LTHNVTNWGAVCSG-WQWSHVPRSA-N	489.568	5.045	30	50	JKEA	
CCCCCCCCNc1nc(NCCCCCCCC)nc(SCCCCCCCC)n1	106060509	YRCOBCHEZCUPBH-UHFFFAOYSA-N	479.823	8.869	30	50	JKEA	
CCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1	245253961	VIHRFSPSFNCUTI-UHFFFAOYSA-N	493.519	5.465	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1	1130550	PRMZJZHVIPOVEP-UHFFFAOYSA-N	461.440	5.518	30	50	JKEA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	2519965	MNYYHGVEGGCEAR-WPWMEQJKSA-N	495.004	5.294	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C1=O	6173528	NVZIOXLLNNUYII-STZFKDTASA-N	476.510	5.707	30	50	JKEA	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC)cc1	8426785	KDGLADFQMVHVDZ-BIPTWJSYSA-N	497.951	5.233	30	50	JKEA	
CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1	8935284	OOOKNTPSPHYZPQ-HSZRJFAPSA-N	459.571	5.640	30	50	JKEA	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1	9483293	PEWPOTWXRKYULJ-GDLZYMKVSA-N	487.644	5.761	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)c(C)c2)CC1	12331233	ZGUAYIUJPDQCAA-UHFFFAOYSA-N	483.081	6.106	30	50	JKEA	
COc1cc(/C=N/Nc2nncc3ccccc23)ccc1OCc1cccc(C(F)(F)F)c1	12419431	PTESNNXYOFJPFW-XODNFHPESA-N	452.436	5.682	30	50	JKEA	
COc1ccccc1N/C(=N/N=C/c1cc(Br)ccc1O)c1ccc2ccccc2n1	16192411	ANLNCJPWCJOEGB-CVKSISIWSA-N	475.346	5.604	30	50	JKEA	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	18277034	HMLHXJUPWMTLFN-MHZLTWQESA-N	480.564	5.930	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccccc1	20064974	WSKOBACVNXFMJN-NDEPHWFRSA-N	498.623	5.494	30	50	JKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12	242437517	CEEKKKKVGBEIOA-FWXJDRFWSA-N	486.729	5.605	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	709410	MMMVLXUCHWWCIQ-CRYYWNKWSA-N	490.987	6.432	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1F	1124151	NEFDPVKQARTRAE-DEOSSOPVSA-N	474.532	5.305	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	1202054	SJZHCIHELLKMAI-HLADLETHSA-N	493.603	5.843	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1427334	XWOJXXBVJCCKEX-BVZFJXPGSA-N	458.558	5.888	30	50	JKEA	
C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cc(Cl)ccc2o1	2881584	PDIFPXRPXVUFMT-UHFFFAOYSA-N	454.895	5.414	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(Br)s2)C1=O	2972639	NOWCJJRJUPWGDW-PTNGSMBKSA-N	480.405	5.453	30	50	JKEA	
O[C@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1	13643048	ZDEJHWIURVMLMQ-KRWDZBQOSA-N	476.377	5.228	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)c(OC)c2)cc1	19855291	BCOGXURRRVNMRV-DCFHFQCYSA-N	491.584	5.026	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC(NCc2ccc3c(c2)OCO3)=C1C(=S)Nc1ccccc1	100622267	NRTVOHQJNRSAOJ-FQEVSTJZSA-N	456.567	5.345	30	50	JKEA	
Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	100742031	UAHBETAHXMUHGX-UHFFFAOYSA-N	494.547	5.117	30	50	JKEA	
C#C[C@@H]1C[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2C=CC2=C4C[C@@](C)(CO)CC[C@]4(C)CC[C@]23C)C(C)(C)[C@@H]1O	252695446	ZZCNSZHRBUQFSV-KOWVHWIXSA-N	464.734	6.921	30	50	JKEA	biogenic
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	253390219	KZFCFRZONSOCFZ-OYNOIFHKSA-N	490.390	5.383	30	50	JKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1	263588621	WHHKDGJGKCUONP-HHHXNRCGSA-N	498.642	8.042	30	50	JKEA	
COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCc1ccccc1F	677468	WHWRYPVSODYZSN-UHFFFAOYSA-N	463.472	5.207	30	50	JKEA	
C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C	2508673	RYOMDYCEVSIJNF-UHFFFAOYSA-N	496.851	6.076	30	50	JKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC	8431292	MFDJGQSEJUUCFY-HHHXNRCGSA-N	462.590	6.037	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccc(Cl)cc1Cl	8920123	GCLCGUGIXIAFPP-HSZRJFAPSA-N	455.385	6.546	30	50	JKEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)s1	8996385	CWBFHMIWJLTONJ-LJQANCHMSA-N	469.950	5.070	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1	16294117	QOWOCFODGFPMGB-GDLZYMKVSA-N	494.591	5.881	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1[C@@H](C)Oc1cccc(C)c1	20214254	ZGWQSOSSHLATEE-QGZVFWFLSA-N	495.674	5.679	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2ccc(C)cc2C)SC1=S	22257489	DNZXRCVBCDTYJR-CJLVFECKSA-N	469.628	5.547	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	648479	QHXJTMKNODNHPK-VWLOTQADSA-N	496.003	5.705	30	50	JKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	668507	HYUSPDDMULAOOD-FQRUVTKNSA-N	469.972	5.735	30	50	JKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	707452	NGBZQMJMZAWKLO-UHFFFAOYSA-N	485.624	6.247	30	50	JKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1COC(C)=O	710966	VQMLSPAWWLNMSW-UHFFFAOYSA-N	452.547	5.159	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc2c1OCO2	1116370	GHPQKXZPMXJMQP-UHFFFAOYSA-N	469.581	6.306	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC	1129892	IHFOVAJPOOAMHO-WXTAPIANSA-N	477.557	5.144	30	50	JKEA	
C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1	2495664	INRQJQUGUVNMPS-UHFFFAOYSA-N	469.389	5.811	30	50	JKEA	biogenic
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	2543299	RWFKOUFWSPUOMQ-JVWAILMASA-N	494.956	5.033	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC	2925269	YOTDXZXFQJXATM-WXTAPIANSA-N	496.003	5.672	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1	8903258	ZQOSDEKWLIFMKX-QFIPXVFZSA-N	491.341	5.192	30	50	JKEA	
Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1	16728948	VXHXHRADCYNVSV-UHFFFAOYSA-N	461.896	6.332	30	50	JKEA	
CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1	19800254	DRQPSVORTBONLQ-VOZXZEHESA-N	487.503	5.528	30	50	JKEA	
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC	60031726	SWSFKKWJEHRFFP-UHFFFAOYSA-N	494.957	12.025	30	50	JKEA	in-vitro
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	71770965	MOQRKBVEMYSZBB-KGOFMCKDSA-N	470.675	6.237	30	50	JKEA	
COc1ccc(OC)c([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)c1	1130439	FTUNJPPECWDGPG-HZAQMHFWSA-N	462.549	6.319	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	1176316	LQJCHOLXGXNPDS-PIIWDFAUSA-N	482.555	5.835	30	50	JKEA	
O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1	9019398	PUXRATCWZBEJDH-BQYQJAHWSA-N	458.289	5.534	30	50	JKEA	
CCCCCCCCCCCCOC(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1	100000839	IYAUFIDLAQFQIP-UHFFFAOYSA-N	455.668	7.774	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1	100856238	XTNYDYBHMCBOCE-UHFFFAOYSA-N	456.637	9.088	30	50	JKEA	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C	245224192	SFEUTIOWNUGQMZ-XSUSPNJVSA-N	468.766	8.596	30	50	JKEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	635092	WAHYXJBMYIJMJZ-QHCPKHFHSA-N	499.548	5.430	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2)c1	996241	WKANIWBEOBYRQI-RUZDIDTESA-N	461.558	5.051	30	50	JKEA	
CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1	8996256	RJWIBIQGQMZJEL-OAQYLSRUSA-N	460.511	5.243	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	15836921	LQJCHOLXGXNPDS-NGOKVRLYSA-N	482.555	5.835	30	50	JKEA	
COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N/N=C/c3ccc(O)c(C)c3O)n2)cc1OC	16671482	CVSKRBGDJPTGMV-RWPZCVJISA-N	470.529	5.302	30	50	JKEA	
CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)OC1(C)C	202539360	MLLYTNZYCPAKPU-UHFFFAOYSA-N	456.394	7.626	30	50	JKEA	
FC(F)(F)[C@@H]1C[C@@H](C(F)(F)F)CN(/C(=N/c2ccccc2Cl)SCc2ccccc2)C1	263640122	YJBXCHMFQGLDPF-JUTQLLKHSA-N	480.905	7.324	30	50	JKEA	
CCCCCCCCCCCCCCCCc1cc(Br)sc1Br	953013599	KBLOMHRWQCLPTC-UHFFFAOYSA-N	466.367	9.297	30	50	JKEA	in-vitro
COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3Br)n2)c1	662129	UYTWCIWWSQCFQG-UHFFFAOYSA-N	454.349	5.122	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1	781612	AQXDLQFNWJGQEU-AFMDSPMNSA-N	473.569	5.992	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	1180453	URCAXKOMYADOKI-QFIPXVFZSA-N	478.017	6.192	30	50	JKEA	
Cc1cccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1	3000972	IJMJVMSWHAZBCX-UHFFFAOYSA-N	470.609	6.974	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C	8398503	USQCEJLAABGONJ-UHFFFAOYSA-N	464.720	6.405	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc([N+](=O)[O-])cc1	9270429	SRDOTCPLHRZRGE-FQEVSTJZSA-N	459.424	5.300	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013740	SLUYCPRINZRGES-KPURRNSFSA-N	495.598	5.892	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1	18286772	MLASCQDFELZPIC-ZTOMLWHTSA-N	465.597	6.300	30	50	JKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	170018724	HYRDNRTXLVSVEB-UHFFFAOYSA-N	485.562	8.186	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	975993	HESCHJPDMYMPIQ-NRFANRHFSA-N	476.872	5.250	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	998686	JYZZRWLIWGIAGZ-QXNWPYRLSA-N	479.624	6.453	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc2ccccc2n1	1049030	AAHPLGFZFAEHFD-UHFFFAOYSA-N	480.391	5.173	30	50	JKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccccc2)cc1	2542960	MPAHGMFQBXSTEA-MTDXEUNCSA-N	469.566	5.778	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1	2857394	JXMOMIONNBQHHC-UHFFFAOYSA-N	481.778	5.417	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(Cl)cc1O	2862178	JIYLEBQSUNDNTQ-UHFFFAOYSA-N	463.961	5.981	30	50	JKEA	
COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br	2892529	UNKDCNCZTOGOKI-RUZDIDTESA-N	462.387	6.920	30	50	JKEA	
CC(C)Sc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)s1	12401665	NDUQRBZCBSXNNX-OAHLLOKOSA-N	472.592	5.111	30	50	JKEA	
Cc1cc2c(cc1C)N[C@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@@H](c3ccc(F)cc3)CC1=O)N2	16426314	ZSXYXCDBJSUIET-DNOBIOAJSA-N	457.505	6.330	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950682	OXWSPVCYGLVJJT-INIZCTEOSA-N	454.851	5.155	30	50	JKEA	
FC(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F	97976350	CGHGTHHVJHGUNI-SFOWXEAESA-N	480.949	5.576	30	50	JKEA	
C[C@@H]1C/C(=C/c2ccc(N3CCCCC3)cc2)C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)C1	252444363	KTHPKXXGORHCLK-HFHCJODCSA-N	454.658	7.133	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	257198936	MHIYJJQLLXOWKA-ZBWHZWICSA-N	496.732	7.438	30	50	JKEA	biogenic
CCCCCCCCCCCCCCCCCCN=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1	334159058	STAVQBVBGKNPIW-UHFFFAOYSA-N	462.766	9.641	30	50	JKEA	
COc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc(C)c2C(=O)Nc2ccccc2)cc1	971209	LMCKYPVEEDFIQY-UHFFFAOYSA-N	493.588	6.165	30	50	JKEA	
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C#N	1067722	WLRRVRPPNIRHCM-IEBWSBKVSA-N	489.523	5.608	30	50	JKEA	
C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3Cl)C3=C2CC(C)(C)CC3=O)s1	3629299	ZNIHHLVEVFAPRD-CQSZACIVSA-N	460.024	5.633	30	50	JKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	12343889	RLVKPXBWNOHPLR-HSZRJFAPSA-N	460.917	5.078	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C	19761368	FGRPUMPYWFJMLK-NFQMXDRXSA-N	475.585	5.407	30	50	JKEA	
C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)s2)c1	20568769	PLHVWUCSPVWNSO-FMCGGJTJSA-N	468.387	5.010	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC	101019955	ILEZBUNFTXLGGO-UHFFFAOYSA-N	451.824	10.285	30	50	JKEA	
C[C@H]1C/C(=C/c2ccc(N3CCCCC3)cc2)C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)C1	252444364	KTHPKXXGORHCLK-HSIMCELPSA-N	454.658	7.133	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	2968893	BRIUEPVJSZJTOH-PGMHBOJBSA-N	452.576	5.085	30	50	JKEA	
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4048061	XGPYNBRLHXTBEX-PBBNMVCDSA-N	454.570	6.464	30	50	JKEA	
CC(C)(C)c1cc(/C(=N\O)c2nc3ccccc3n2Cc2ccccc2)cc(C(C)(C)C)c1O	4467457	QZPCFLGBTLLMJY-QCKNELIISA-N	455.602	6.612	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	18115154	UUFSCJGUXXMZCL-AREMUKBSSA-N	483.524	6.036	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccnc1	18143842	CEKXRBDELDNPON-RUZDIDTESA-N	454.599	6.095	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	19535396	DVIHYYGAXGVADV-XMMPIXPASA-N	453.579	5.184	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	19853323	PGVFQALOYLSONR-QFIPXVFZSA-N	488.937	6.602	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3c(C)cccc3C)c(OCC)c2)SC1=S	22257610	KFGPBRFRUDXOET-HAVVHWLPSA-N	483.655	5.937	30	50	JKEA	
O=[N+]([O-])c1ccc(Nc2cccc(/N=C/c3cc(Br)ccc3O)c2)c([N+](=O)[O-])c1	22780603	ADCAKSQFWIUNPU-SRZZPIQSSA-N	457.240	5.465	30	50	JKEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c(OCc3ccc(Cl)cc3)ccc3ccccc13)[C@H]1C=C[C@H]2C1	101021469	RACGFZKTFLBFCJ-KWAQLPGJSA-N	456.929	5.213	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]12C	254399266	SKYIWOGZYIRINV-ITBSFYMTSA-N	483.737	6.578	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)sc2c1CCCCCC2	1429760	LHFHBRIAFHFFRY-SFHVURJKSA-N	474.582	5.535	30	50	JKEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccc([N+](=O)[O-])c1	2753844	XGONHCMNYZJSOX-UHFFFAOYSA-N	470.297	5.067	30	50	JKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(F)cc1	2771855	PPIPEWXIPVGELT-CLOONOSVSA-N	483.967	5.420	30	50	JKEA	
COC(=O)c1cc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc([N+](=O)[O-])c1	2865426	BMBBFDJBNKMQAZ-FQEVSTJZSA-N	498.322	5.904	30	50	JKEA	
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC	4064946	CNPWALFYVSZFHD-DFXYEROKSA-N	484.596	6.472	30	50	JKEA	
Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C#N)c2c1	6429607	ALKWOIQXDIFBPX-UHFFFAOYSA-N	474.589	7.075	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	9374633	QSGHQKXTRMHCFX-HXUWFJFHSA-N	496.541	5.297	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(Cl)c1	1461044	ZFVQNKGLXSUZHH-XFEVJDRUSA-N	486.008	5.219	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1OC	2543832	AWKJMQRGFBXQEI-STBIYBPSSA-N	499.592	5.705	30	50	JKEA	
CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4065161	ORNLUXKJFDLMNT-WHLCRQNOSA-N	458.989	7.107	30	50	JKEA	biogenic,in-vitro
N#C[C@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	4546700	QLJGJHHHITWYMK-FCHUYYIVSA-N	473.197	7.420	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2	9861115	MGTKAPCFGVJXJU-JOCHJYFZSA-N	496.405	5.095	30	50	JKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C=O)[C@H]3c2cccs2)cc1	13940198	LEYMVTVEFUANLG-WINIVTDRSA-N	456.611	6.576	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	15836474	HUTNOZFOAWHPLZ-HSZRJFAPSA-N	468.519	6.257	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2Br)o1	25694874	GOVIQXHPDZVZNN-UHFFFAOYSA-N	494.429	6.682	30	50	JKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1	60291057	SUYMAHKATXKUBJ-KTKRTIGZSA-N	494.594	8.755	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	96482572	CHDLRQNXTGFNAS-DCFHFQCYSA-N	492.015	6.283	30	50	JKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	1074870	QTMDZWKJBIFRQX-VWLOTQADSA-N	467.606	5.574	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1	8443831	NWNZNPKRSXQYGO-SANMLTNESA-N	470.525	5.808	30	50	JKEA	
O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1	8837469	SKLSZIYBTWYVSI-CMDGGOBGSA-N	458.289	5.534	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8994408	GYIBCSJATVPADK-RUZDIDTESA-N	464.562	5.265	30	50	JKEA	biogenic
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	9235578	XMKKQUALUFBOBK-LJQANCHMSA-N	451.523	5.066	30	50	JKEA	
COc1cc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3nc4ccccc4n32)cc(OC)c1OC	9546488	VINMXYYPNAXLHL-HMILPKGGSA-N	495.579	5.786	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)c1c(nn(-c3ccccc3)c1O)N2	9846908	NKHMVZLNPQARLH-XMMPIXPASA-N	477.520	5.362	30	50	JKEA	
Cc1cccc(C)c1/N=C1\S/C(=C\c2c[nH]nc2-c2ccccc2)C(=O)N1c1ccccc1	12462881	AFGKMFUCZQYEDJ-SWERBRGPSA-N	450.567	6.502	30	50	JKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1	18137398	XGHGLWRKIUQWEN-NRFANRHFSA-N	473.436	6.310	30	50	JKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1	19833476	FEACTLYFEYAIOD-LFVJCYFKSA-N	499.617	6.099	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COCCCCO)OC	100438483	FAOCJNWWPKMKJS-SANMLTNESA-N	473.739	6.778	30	50	JKEA	
C=C(C)COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1	217740400	RCVMSSWYJVTEKB-DEOSSOPVSA-N	498.579	5.197	30	50	JKEA	biogenic
CC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)OC1(C)C	219859626	PEHXHMUDTDLYIH-UHFFFAOYSA-N	458.366	6.455	30	50	JKEA	
C[C@H]1CCCN(/C(=N/c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)C1	2050025193	YOVHAVGODBOCJO-JKSZJTRXSA-N	455.602	7.426	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC(C)C)cc1	666830	SJEVRCWITSAGFZ-KMRXNPHXSA-N	489.612	5.796	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1458954	MWVKYYDEVPGDTF-GDJIYFAZSA-N	456.542	5.692	30	50	JKEA	
NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1c1ccc(Cl)cc1	2971250	OIXWINBOCAQMFM-DEOSSOPVSA-N	489.402	6.658	30	50	JKEA	
Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3Cl)C4)c(=O)c2c1	8444227	GTIJUYRURIFXCS-JYRCXFKTSA-N	482.967	6.734	30	50	JKEA	biogenic,in-vitro
COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	10013587	NETSHIJARFEVOU-PIKZIKFNSA-N	482.555	5.835	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1	20568859	DKVXHJWVIHINGO-MUUNZHRXSA-N	482.555	6.011	30	50	JKEA	
CCCCCOc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	101728952	XGEQVHNQDIDJAT-DEOSSOPVSA-N	454.607	6.115	30	50	JKEA	
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@@H](C5(C)OCCO5)CC[C@H]43)CC2=O)cc1	257350000	UALRZZHYUMYBIP-IBZCSUNISA-N	478.673	6.680	30	50	JKEA	
N#Cc1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCCCC2	845087	ITKVWIQULDNLQG-UHFFFAOYSA-N	471.464	5.462	30	50	JKEA	
Cc1c(OCC(=O)Nc2sc3c(c2C#N)CCC3)ccc2c(-c3ccccc3)cc(=O)oc12	950225	DERIVCAFKSZRSN-UHFFFAOYSA-N	456.523	5.208	30	50	JKEA	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1	1112408	YCFRYFXLSFASBB-UHFFFAOYSA-N	456.999	5.353	30	50	JKEA	
Cc1sc(NC(=O)[C@@]2(C)CC2(Br)Br)c(C#N)c1-c1ccccc1	2091299	KUQVVJCSKXDQJD-MRXNPFEDSA-N	454.187	5.430	30	50	JKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067127	RAIKCPKTDDQLPO-AFMDSPMNSA-N	480.004	6.054	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C12CC3CC(CC(C3)C1)C2	9614259	WBYBPZOWMMCDGZ-UHFFFAOYSA-N	452.624	5.061	30	50	JKEA	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1	16115186	VQLXKPDHDKPGBC-MMOHFDRGSA-N	494.661	5.246	30	50	JKEA	
C=CCn1c(SCc2ccc(F)cc2Cl)nnc1[C@@H](C)Oc1ccc(Br)cc1	20551485	LCBMZHYRLRPAIN-CYBMUJFWSA-N	482.806	6.451	30	50	JKEA	
CCCCCCCCCCCCNC(=S)C(=S)NCCCCCCCCCCCC	95738650	MQCQUDOKUAAVFO-UHFFFAOYSA-N	456.850	8.662	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl	97950680	WHRJGAVBVQGOHN-KRWDZBQOSA-N	468.878	5.545	30	50	JKEA	
CCCCCCCCCCCCCCCCCC[S@@+](CCC)c1ccccc1C(=O)OCC	101021006	VZXULFIUJKSVJY-XIFFEERXSA-N	477.819	9.512	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	253531184	SKYIWOGZYIRINV-JGOQURPYSA-N	483.737	6.578	30	50	JKEA	biogenic
COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1	1857799111	OALUHBFCFPHUMC-SXOMAYOGSA-N	490.607	5.738	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC(O)=C1C(C1=C(O)C[C@@H](c2ccccc2)CC1=O)c1ccc(O)c(O)c1	1198905	KEIBIPIFRVZVAO-FGZHOGPDSA-N	496.559	6.099	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	1211032	YWQBQXPRWPIWCT-NGOKVRLYSA-N	483.524	5.524	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	1453840	UOYYLPOGQYNCST-GJZUVCINSA-N	459.542	5.169	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1	2769818	RKVXDYWYGUAYAK-RUZDIDTESA-N	483.992	5.988	30	50	JKEA	
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC	4064932	CNPWALFYVSZFHD-JRPXNJEYSA-N	484.596	6.472	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1	8980623	GVIKTKUOYDSPKE-MRXNPFEDSA-N	475.751	5.342	30	50	JKEA	
CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(OCC)cc1	12410987	XARNCWZLAUSEDA-VULFUBBASA-N	464.591	5.085	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	16393605	RNPNUNCJAQVLDQ-WINIVTDRSA-N	499.636	5.851	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1	35973821	RJUQCBIBXYNAMX-FTVBGQFJSA-N	461.558	5.104	30	50	JKEA	
CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@H]43)C2)cc1	36370806	XLJAYIUDMNKNJE-IQCVMJAHSA-N	472.735	7.491	30	50	JKEA	
CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)C=CC(=O)O1	169794650	PZGVVCOOWYSSGB-UHFFFAOYSA-L	459.215	5.806	30	50	JKEA	
C=C(C)COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1	409414197	RHDHZBOKLGKWEQ-VWLOTQADSA-N	455.558	6.027	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccccc3)c(Cl)c1)C1=C(CCCC1=O)O2	661410	WDEPAWFAMOGLRE-UHFFFAOYSA-N	469.364	6.700	30	50	JKEA	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)ccc1O	672496	CUSJKXZGIWEQRB-QFIPXVFZSA-N	474.479	5.496	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC	1142701	XRYKDIWCFLHMDO-JTSKRJEESA-N	453.629	5.703	30	50	JKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1	2578237	SLXIBQFIVQAHQQ-UHFFFAOYSA-N	479.620	7.763	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1	9301450	ZORIKNVBWRJZKZ-MUUNZHRXSA-N	481.552	5.981	30	50	JKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1	12413086	ZBYDCQLRHRMWPK-ANSQWYIGSA-N	489.568	5.598	30	50	JKEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1	12450509	JOTLPTSDXREQKQ-WCYRKSIYSA-N	452.664	5.448	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1	16293742	BXNIPQMSGDYRKR-QHCPKHFHSA-N	468.519	6.257	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	20573287	BCRITIBDEDSVNX-LCAJTWGOSA-N	467.968	6.182	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1	717058	GUWMUNDKCSHCIM-QFIPXVFZSA-N	452.348	5.160	30	50	JKEA	
Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2cccc(Cl)c2)c1C(=O)Nc1ccccc1	2030135	RERCIMRHPUBHMJ-UHFFFAOYSA-N	498.007	6.809	30	50	JKEA	
Cc1c(Br)c(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)nn1C	2735456	UOEJPJFSAVCPLA-UHFFFAOYSA-N	463.445	5.896	30	50	JKEA	
N#Cc1c(NC(=O)c2cccc(Cn3cc([N+](=O)[O-])cn3)c2)sc2c1CCCCCCCCCC2	2735532	FEVJLGSSGMHUJK-UHFFFAOYSA-N	491.617	6.244	30	50	JKEA	
C/C(=N\Nc1ccccc1)c1sc(-c2nc(C)c(/C(C)=N/Nc3ccccc3)s2)nc1C	5810151	LRXLIASYQGTLOH-XUIWWLCJSA-N	460.632	6.556	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1	9271872	QHUFKPVUCOQKLI-HXUWFJFHSA-N	468.734	5.885	30	50	JKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1	16213121	PYWJNVYGHMMTPB-XMMPIXPASA-N	477.944	5.144	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1	19761578	AMYWHFYWSGWPSB-MHECFPHRSA-N	451.950	5.273	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19770362	PRLZQYKXFUCSOS-RBTNQOKQSA-N	484.983	5.840	30	50	JKEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	20065384	UPAVOFKNNOJCHR-HHHXNRCGSA-N	484.596	5.022	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681718	UVWPNDVAQBNQBG-UHFFFAOYSA-N	488.059	6.558	30	50	JKEA	in-vitro
Cc1ccc(/C=N/N=C2/c3ccccc3C(=O)[C@H]2C(=O)C(c2ccccc2)c2ccccc2)s1	100486817	IEUKCMIXCJWHJM-HSKNAQPBSA-N	462.574	6.093	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c1OC	217971956	RZLDZUXPJKURBQ-NBZOHKLQSA-N	478.884	5.120	30	50	JKEA	biogenic
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(Br)cccc4c3)n2)cc1OC	2325866445	LDQUFIZRJQKZGP-SFHVURJKSA-N	493.382	6.233	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	848077	SEHBNGRBHKPVRX-BCHFMIIMSA-N	493.987	5.630	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	861399	WGDSMXVQUOJQML-FNZWTVRRSA-N	490.556	5.164	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1	1002998	KDRSFIYIQLGMGQ-QHCPKHFHSA-N	475.463	5.408	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	1201791	CSHZULPLQVAHQC-WXVAWEFUSA-N	473.569	5.173	30	50	JKEA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2	2860862	OGOIEHSROAUFMT-SNVBAGLBSA-N	454.404	5.086	30	50	JKEA	
COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	4547589	RLYHEBIPCLWGLE-KOJZRSEWSA-N	485.580	5.273	30	50	JKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2	5928511	WKGBGPUVKBXWTO-OAQYLSRUSA-N	453.633	5.424	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1	8456256	CSSQURDWQNAZTQ-AREMUKBSSA-N	456.973	6.797	30	50	JKEA	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3ccccc3)C1=O)S2	8927150	VAMSGHROZOPLIR-SLJQUXCSSA-N	459.596	6.182	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1	20057883	BEOPBKVJABBFDM-VWLOTQADSA-N	478.633	5.221	30	50	JKEA	
C[C@@]12CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]1C[C@](C)(C(=O)O)CC2	38515687	ZDZSFWLPCFRASW-CPISFEQASA-N	480.601	5.788	30	50	JKEA	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	44352451	WLCHQSHZHFLMJH-VILVJDKQSA-N	486.693	6.010	30	50	JKEA	biogenic,in-vitro
O=C(/C=C/c1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1	96243300	XJOPTGLQFWIKGR-LICLKQGHSA-N	478.548	5.477	30	50	JKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)CC[C@H]12	101921821	GGYOQFAMINOJBE-JCJXXVRASA-N	452.620	5.194	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1	137584987	YULXTJZGDHMSME-QGNCETNGSA-N	460.578	5.935	30	50	JKEA	
COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)ccc1OCc1ccccc1	252429375	ILDZABSSMZQOLJ-UHFFFAOYSA-N	450.951	5.357	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)[C@@H]3c2cccc(F)c2)cc1	986546	LRDZHUMZLFWVCR-KCWXNJEJSA-N	484.571	6.391	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1	1075182	BLODEQYSEOQVGQ-MMTVBGGISA-N	488.603	5.739	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	1122173	HCUVFUWSRLXEFP-ADSBAMQRSA-N	462.549	6.319	30	50	JKEA	
Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(F)c([N+](=O)[O-])c2)n1	2286198	BGOYBBKJSMULHM-UHFFFAOYSA-N	492.298	5.369	30	50	JKEA	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC	2854036	SXDNXKSVNLNHTJ-AREMUKBSSA-N	485.511	5.293	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(Br)c2)cc1	4081900	FMNJHPVEJVEDJB-MRDQGFSESA-N	493.376	6.576	30	50	JKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)o2)c1	9113501	IYKBKGFCMOTUNY-WINIVTDRSA-N	461.558	5.444	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC	19770330	DJLBAKDCUUWTDK-VONMNZPZSA-N	480.004	6.052	30	50	JKEA	
CCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCC	100924653	KZQHQIRJBSMADC-UHFFFAOYSA-N	452.768	7.841	30	50	JKEA	
CCCCOC(=O)C(=O)/C(=C/NC(=S)Nc1c(CC)cccc1C(C)(C)C)C(=O)C=C(C)C	102300139	BTSRQPZDRUOUSE-KNTRCKAVSA-N	472.651	5.165	30	50	JKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C1=O)cn2C	263585668	LFLBYWUXEUBYRD-WHSZKSQWSA-N	481.504	5.253	30	50	JKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccs2)cc1	1125755	MYPHITKDWUVLHC-PPHZAIPVSA-N	485.609	5.460	30	50	JKEA	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	1167972	LWABYEOIBWDVTF-GCTXXEFPSA-N	470.481	5.176	30	50	JKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCc1ccccc1OC)C2	14976183	SIJUWGRCCBRJIQ-UHFFFAOYSA-N	475.610	5.488	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(C(=O)OC)cc2)CC1	14985144	BSXDOSMNDDOQGR-UHFFFAOYSA-N	497.064	5.576	30	50	JKEA	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Cc1ccccc1	16946850	BRJGGHRPFHRKEP-LJAQVGFWSA-N	466.581	6.081	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	668732	UTEZSLHVARXJLZ-SSEXGKCCSA-N	480.608	6.819	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4044059	GMZNPKUHFWFKNY-LXFBAYGMSA-N	472.629	5.846	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	20146428	MILXDAKWVSPOIY-BIUIGEDTSA-N	484.423	6.697	30	50	JKEA	
C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC	49611601	WJDIFXKAMNOLBK-AWUWXFTQSA-N	490.003	5.681	30	50	JKEA	
F[C@@H](OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95681757	PYSYKOPZHYNYSZ-WIXRXDCYSA-N	452.060	5.489	30	50	JKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-]	101014102	FHENETBSHDMRNE-UHFFFAOYSA-N	469.644	6.636	30	50	JKEA	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc(SC)c1	1123520	FTJDMFQSIVTYJY-UHFFFAOYSA-N	480.659	5.375	30	50	JKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O	1155586	IPSHTUJRJRRVPR-JCQPUDPBSA-N	497.414	6.204	30	50	JKEA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1	2531497	RUXPYVUWWRQFPI-JVWAILMASA-N	478.957	5.333	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2	4082005	RNRGBZHBFSLLLG-NLGDKJDOSA-N	472.588	7.245	30	50	JKEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1	8922968	QEMPCNKAXPNLDV-JOCHJYFZSA-N	454.507	5.718	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C2=C1CCCC2=O	16226080	MAEBIQUTWYZPOX-UHFFFAOYSA-N	471.553	5.397	30	50	JKEA	
COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1	60245236	NGWQZRWVYYFTHC-UHFFFAOYSA-N	451.530	5.744	30	50	JKEA	
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1	85613199	LTSJTDDQUOUKJT-XTQSDGFTSA-N	460.699	8.696	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]432)C1	257348226	CLDBIVHADHSZEF-GGLBLXGMSA-N	458.727	7.417	30	50	JKEA	
C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]32C)[C@@]1(C)CCC(=O)O	299817524	GXLUGCOZQDLXAJ-NWQOWXNZSA-N	468.678	7.436	30	50	JKEA	biogenic,in-vitro
COc1ccccc1CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21	1875287633	SHCJHYQKJYJCSX-UHFFFAOYSA-N	481.943	5.613	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	654599	HZFCNLBMSULBAM-CCLHPLFOSA-N	453.498	5.515	30	50	JKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2O)C2=C1CC(C)(C)CC2=O	665639	IYOJFAWDUOOFNN-UHFFFAOYSA-N	458.396	5.470	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC	1214290	GNKDWJAHLZCIRU-CLYVBNDRSA-N	494.513	6.702	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C#N)cc1	18136891	ZMLGDYGIDZKQKD-KMRXNPHXSA-N	451.501	5.618	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(OC)c(OC)c4)c3c2C1	33622379	VXFABPRHRWMLAD-HVAQTUQNSA-N	452.624	6.086	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97977045	CMMSINJBLMOWAL-KRWDZBQOSA-N	487.324	6.580	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@]34O[C@@H]4C[C@H]2C1	257349581	PCXBUJPMGCYHRK-ATXLHRFASA-N	456.711	7.193	30	50	JKEA	
Clc1ccc(Br)cc1-c1nc2cc(/N=C/c3ccc(Br)cc3)ccc2o1	1772491482	KYLBMDHATWDMDC-BHGWPJFGSA-N	490.582	7.424	30	50	JKEA	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1	710529	OOLIUENMFXLUKH-MQPOEVEDSA-N	467.925	5.061	30	50	JKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)c1	729532	JOZHLQIGIAJUEA-RKOGDMNLSA-N	474.944	6.057	30	50	JKEA	
O=C(O)C1=C/C(=C(\c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O	1573477	AFVABAWOCZCCMK-LVWGJNHUSA-N	462.457	5.410	30	50	JKEA	in-vitro
COc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCc1ccc(Cl)cc1Cl	2070547	GXPIEAXGLQVBMT-WSDLNYQXSA-N	485.392	6.473	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C(F)(F)F)c1	2845174	KCMRFVOCQGRGHV-UZUQRXQVSA-N	473.466	5.769	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8414893	CIQFOLJJJDAKOJ-UZTOHYMASA-N	486.974	6.479	30	50	JKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(Br)cc4)c3c2C1	9462445	UABRSSBCIFQUEZ-ZXGJNYTGSA-N	457.441	6.441	30	50	JKEA	
CCc1ccccc1/N=C1\S/C(=C\c2ccccc2OCC(=O)O)C(=O)N1c1ccccc1CC	15015896	FWFJTDMITHGDRM-HZPABMAHSA-N	486.593	6.083	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1	19912240	UVUIBEKCRAZZJS-QHCPKHFHSA-N	450.491	5.022	30	50	JKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97950696	GBUAIZVTILITJB-HNNXBMFYSA-N	469.822	5.054	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1	100550556	NGCTUNAKVUSSOH-FNZWTVRRSA-N	463.549	5.395	30	50	JKEA	
C=CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21	100658411	MYXBCJHSQMRIFQ-UHFFFAOYSA-N	467.550	5.731	30	50	JKEA	
O=C(Nc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1)c1c(F)c(F)c(F)c(F)c1F	100813743	LUXMZPOTTHBYIX-UHFFFAOYSA-N	496.260	5.582	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1	100856200	KXLPRDCGEPHZOM-UHFFFAOYSA-N	457.530	9.376	30	50	JKEA	
COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	893654	ORYYMAKJEWDOAQ-PIIWDFAUSA-N	472.972	6.269	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC	1077055	CSXZRLLSQTYTCJ-UHFFFAOYSA-N	482.915	5.543	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(OC)cc1	2542842	QRVZUTQCMZZFAH-CVKSISIWSA-N	483.977	5.287	30	50	JKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1cccc(C)c1	2860433	TUOGAVVJMCSWOY-SFHVURJKSA-N	493.702	6.088	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC	4083655	HYNFUZRDUBKOIQ-CBZJRKILSA-N	495.406	6.990	30	50	JKEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OC)c(COc3ccccc3)c2)c1	20606408	GNJQUSCHCDGNGC-SANMLTNESA-N	485.536	5.024	30	50	JKEA	
CN1c2ccccc2Sc2cc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)ccc21	109436401	NKMXIYMBAKOSKY-QXTIGVTFSA-N	497.689	7.856	30	50	JKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F	230074768	MZASFPZPUCODOP-LGUNGRNMSA-N	462.462	6.419	30	50	JKEA	
FC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)[C@@]1(F)C(F)(F)F	1772820728	SBNWPMRXHGHIIC-GJBJXMDJSA-N	450.063	5.718	30	50	JKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525098	DKOKIPCDIIUAMV-BDTAMCFRSA-N	498.836	10.198	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)nc1C	635291	YQFLWRDMGWWYAL-SFHVURJKSA-N	482.945	5.065	30	50	JKEA	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	1064511	VETFOUMLDZSBQV-UHFFFAOYSA-N	493.658	5.203	30	50	JKEA	
COc1ccc(OC)c([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c1	1163364	QBTYOCNPTCSULN-HHHXNRCGSA-N	454.526	5.521	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	1178329	XEBQPNBWLCFLLR-OAQYLSRUSA-N	455.327	5.195	30	50	JKEA	
O=C(Nc1ccc(Cl)c(Cl)c1)OCC#CCOC(=O)Nc1ccc(Cl)c(Cl)c1	1760897	ISOMQUBPJBCDST-UHFFFAOYSA-N	462.116	6.101	30	50	JKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)NC2CCCCC2)cc1OC	2553568	RWJOUIXCLCPVFQ-OGLMXYFKSA-N	491.613	5.207	30	50	JKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C=O)[C@H]3c2cccs2)cc1	9270268	LEYMVTVEFUANLG-PPHZAIPVSA-N	456.611	6.576	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013618	DPQYHQDHCGLYSE-LYZGTLIUSA-N	466.556	6.134	30	50	JKEA	
N#Cc1c(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2	12428399	XDDBXSDCSIZKEW-QGZVFWFLSA-N	499.463	7.113	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(OC)c3)c(OCC)c2)SC1=S	22257880	KSNGJZWFLNKBBN-XQNSMLJCSA-N	485.627	5.329	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c1OC	218023506	ARCGTDAIUZLTIS-PMIGXTIBSA-N	482.488	5.189	30	50	JKEA	biogenic
Clc1cc(Cl)cc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1	252427932	KYUOOIXRFOHLJR-UHFFFAOYSA-N	461.392	7.708	30	50	JKEA	
CC(=O)O[C@@]1(C#C[C@@]2(OC(C)=O)C[C@H](C)S[C@H]3CCCC[C@H]32)C[C@H](C)S[C@@H]2CCCC[C@@H]21	253489420	FELDDAOYJBZONA-SYJMIOPTSA-N	478.720	5.762	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253508503	QCXNNNINRUAKEF-LPGPSNBQSA-N	470.657	6.375	30	50	JKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C	257350736	ZTNVWNSFOFWHAJ-JFMYTYHTSA-N	486.674	5.496	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	998685	JYZZRWLIWGIAGZ-DLLPINGYSA-N	479.624	6.453	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	1066335	AQQXQNFREANEJJ-HXOBKFHXSA-N	466.921	5.173	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	1178515	NICJPZUCWMFSBG-NRFANRHFSA-N	495.328	6.619	30	50	JKEA	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)c(Cl)c1	2526787	NJPPVKZQTLUDBO-CQSZACIVSA-N	492.706	5.384	30	50	JKEA	biogenic,in-vitro
COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543013	WIDAOCILWRPTKY-LGJNPRDNSA-N	488.396	5.850	30	50	JKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2	8432432	BRTVRXPAFKPDLP-CRICUBBOSA-N	452.451	6.824	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccccc1F	12402392	SVONWSPKCQNXQW-LJQANCHMSA-N	476.617	6.582	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857925	JWRIWPGGMUITBP-CDNPAEQRSA-N	493.625	5.242	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100557376	POKVBZOMKTUNLC-KDYSTLNUSA-N	475.585	5.265	30	50	JKEA	
Cc1c(CCOC(=O)CC23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1	100563685	FHMGAVYHQNYIIQ-OZMJAHNMSA-N	452.640	5.309	30	50	JKEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12	242437520	CEEKKKKVGBEIOA-SYQANUCTSA-N	486.729	5.605	30	50	JKEA	
CC(=O)O/N=C(/C)[C@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253499384	FVBBCEGWZXAGFB-AOFSBUGNSA-N	491.628	5.861	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@]34O[C@@H]3C[C@]3(C)[C@H](CC[C@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1	257356524	ISNIOROLAGBPRX-FQUSLITJSA-N	470.694	6.228	30	50	JKEA	
C=CCn1nc([C@@H]2OCCc3ccccc32)nc1-c1cc(Cl)c(OCCCC)c(OCC)c1	1875348924	HIFCNMUDLKQTKZ-HSZRJFAPSA-N	467.997	6.024	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1	1002999	KDRSFIYIQLGMGQ-HSZRJFAPSA-N	475.463	5.408	30	50	JKEA	
N#Cc1c(NC(=O)c2ccccc2I)oc(-c2ccccc2)c1-c1ccccc1	3016814	ILLYQZWKBYJTBU-UHFFFAOYSA-N	490.300	6.342	30	50	JKEA	
O=C(Nc1cccc(/N=C/c2c(O)ccc3cc([N+](=O)[O-])ccc23)c1)c1cccc(Br)c1	6974414	GOVOPTXANPHJDA-VULFUBBASA-N	490.313	6.219	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	8762246	SLJTWDNVZKIDAU-SVAFSPIFSA-N	454.695	7.298	30	50	JKEA	biogenic,in-vitro
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1	15836292	ADQNHJPUGAJHLB-UHFFFAOYSA-N	467.610	5.411	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760444	XPVGLNWTMINTRB-NEKDWFFYSA-N	494.547	5.700	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19805147	XHZGCUAQEHBTLU-FIPFOOKPSA-N	494.547	5.700	30	50	JKEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20131520	SSRDSZWTHLTMQG-MHZLTWQESA-N	484.596	5.022	30	50	JKEA	
CSc1ccc([C@@]2(O)[C@@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1	25560229	JWRDKALOBUJNMN-QUUIVUJYSA-N	468.647	7.236	30	50	JKEA	
CCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(OC(C)=O)C1=O	100502350	WZYRALPUSAFQBK-BQYQJAHWSA-N	460.655	7.605	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@]34O[C@@H]4C[C@H]2C1	257349583	PCXBUJPMGCYHRK-STOWCOPESA-N	456.711	7.193	30	50	JKEA	
C=CCSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1	2293739	OBVHJXQFDNUIOE-UHFFFAOYSA-N	454.599	5.252	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1	2999235	AEUNMVJQDUQPBZ-UHFFFAOYSA-N	496.962	6.585	30	50	JKEA	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O	6489659	VDKOTDNJLQDXLX-ZHZULCJRSA-N	479.941	5.462	30	50	JKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(OC)cc4)sc3n2)cc1	9805274	QUBYWHHFCLENRB-UHFFFAOYSA-N	499.514	6.390	30	50	JKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(Cl)cc1	16805391	ZOILVWISESSCBF-UHFFFAOYSA-N	482.314	6.677	30	50	JKEA	
C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccc(OCC(C)C)cc1	20468733	CDVLLMCQDSRLNA-UHFFFAOYSA-N	497.089	7.235	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@@H]2C1	239338849	LHVOTBCQBLBMAB-ZFTGXQRJSA-N	482.705	6.709	30	50	JKEA	biogenic,in-vitro
O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1cccnc1	252620390	MDBAQOXEVOCHLL-AEVKUXSFSA-N	458.562	5.625	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]34C)[C@@H]12	253607824	HXWLKAXCQLXHML-VXJAVOBESA-N	472.710	6.062	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2Cl)o1	832961	ICZRLPMUFBHSJT-UHFFFAOYSA-N	450.962	7.000	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1	1202563	VDDCMQWGQJLOEJ-KBMIEXCESA-N	465.977	5.662	30	50	JKEA	
O[C@@](C#CC#C[C@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl	2168700	CJETXAUUVYDHTN-KYJUHHDHSA-N	483.394	6.172	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8854807	NKSCXPSHPDHKLF-RUZDIDTESA-N	475.585	5.581	30	50	JKEA	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	12342953	RBMQVMGWBDGSCB-VNSNFZHPSA-N	482.809	5.870	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416409	GIRVLPDMTXJFNH-OYLFLEFRSA-N	464.587	5.949	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	19794369	XMNWHRAGTWPXSE-RUZDIDTESA-N	496.950	5.532	30	50	JKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1	253394408	ACJZIPGOORNNMH-SANMLTNESA-N	496.603	7.640	30	50	JKEA	biogenic
COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1	718078	FCXMYSOIAGWBFT-RKOGDMNLSA-N	460.961	6.337	30	50	JKEA	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1)c1cccs1	1119906	RFJSMZITCZXKLY-QHCPKHFHSA-N	457.507	5.912	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2)s1	1445958	JKCMLLRCOZINCX-OAHLLOKOSA-N	453.614	5.420	30	50	JKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C#N)C1	2729715	OAGOWGKZJXWFLE-CQSZACIVSA-N	492.431	7.519	30	50	JKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1c(F)cccc1Cl	2758805	AQMPEZMRTLAXAR-QKFKETGDSA-N	475.969	5.092	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2775994	UFWBMAFUBIGZHH-XMMPIXPASA-N	485.939	5.208	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1	2885003	KXUZYCKJGMHUIG-UHFFFAOYSA-N	469.364	5.371	30	50	JKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	9212394	JFACETXYABVHFD-NLFRDLPRSA-N	464.646	6.786	30	50	JKEA	biogenic,in-vitro
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	22064056	NVTQCWQVFWEODO-HOFKKMOUSA-N	450.538	5.187	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1/C(=O)C=C(C)OC1=O	73296680	XQPCPPBMCSAKAG-LNVKXUELSA-N	464.716	6.626	30	50	JKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21	95670887	GDIVTWXBVZHRAO-DQRAZIAOSA-N	466.628	5.788	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)O2	238997198	AAELFPNIHJJWMU-CYRLLPBJSA-N	478.544	6.013	30	50	JKEA	
CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253499877	QLMCYKSYVNYOKN-UFCXEBNZSA-N	484.677	5.854	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1	257347923	ZEXMJPXGJRWQQK-CKQZUEIXSA-N	454.695	7.113	30	50	JKEA	
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2	1118349	TWADIPCFLQEPMY-HWPZZCPQSA-N	450.391	5.532	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2993907	SOTPHDAWMWIEOH-UZUQRXQVSA-N	498.626	5.314	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415461	PXHCHIKOQWHYOY-BCHFMIIMSA-N	471.507	5.360	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	8926931	FRJNRLOEFYVGDY-NFQMXDRXSA-N	473.594	5.797	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1C	9380169	YLMZZMNTQGAHOH-QHCPKHFHSA-N	462.571	5.409	30	50	JKEA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	252679798	RKLKVACZKFQKLQ-VGFYBFODSA-N	480.693	5.383	30	50	JKEA	biogenic
Cc1ncc(COC(=O)c2ccccc2)c(C=NOC(=O)c2ccccc2)c1OC(=O)c1ccccc1	254750459	PXCIFLMRKUKLLO-UHFFFAOYSA-N	494.503	5.157	30	50	JKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	672272	JAIHIIJDCNIEES-UKPGIYTDSA-N	496.607	6.405	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	685709	JJPGTIZLYKLPGF-VKGTZQKMSA-N	456.542	5.779	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1	1117356	OCYCZVNQKBLOKG-DEOSSOPVSA-N	455.466	5.230	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1202423	DXDVEZKIUPAIRZ-FQRUVTKNSA-N	472.541	5.442	30	50	JKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O	2062828	IDSWAZKNARVDMT-UHFFFAOYSA-N	476.400	7.092	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2185585	ZTSDKBHUKUTMGP-CCLHPLFOSA-N	494.031	6.440	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc23)cc1OC	8814337	LHHNRLSOOIIINH-YRVHBCJASA-N	465.553	6.165	30	50	JKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)ccc1OCc1ccccc1	9272899	WFHUOBQDXGMQRG-SANMLTNESA-N	496.588	5.809	30	50	JKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	40164463	HXFPPRPLRSPNIB-VARSQMIESA-N	481.806	8.003	30	50	JKEA	endogenous,in-man
CCc1cccc([C@@H](C)CC)c1NC(=O)[C@@H](C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O	100721915	NGYBPWUWCBBVPM-XOBRGWDASA-N	451.950	5.478	30	50	JKEA	
CN(C)[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1cccc(C(F)(F)F)c1	252484002	FLWPQUFVNAUMBV-JOCHJYFZSA-N	450.464	6.100	30	50	JKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	1857741730	QCXNNNINRUAKEF-LRQFRPPUSA-N	470.657	6.375	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1	669490	MLOOVUVNIKTYNO-UHFFFAOYSA-N	474.572	6.805	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	708150	ROJJNUYQKWGMMC-WXTAPIANSA-N	493.987	5.630	30	50	JKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	861191	XAHLYGIIWVMYDA-QVKFZJNVSA-N	464.389	5.320	30	50	JKEA	biogenic
C=CCc1cc(/C=C2/C(=O)N(CC=C)C(=S)N=C2O)cc(OC)c1OCc1ccc(Cl)cc1	1153624	YVXQKVVWGLDFAG-DEDYPNTBSA-N	482.989	5.309	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2sc3c(c2c1=O)CCC3	2680325	OAHQVRMGOBDCTC-UHFFFAOYSA-N	473.623	5.531	30	50	JKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067599	IKEDDKWGVRGGLI-BVZFJXPGSA-N	465.977	5.663	30	50	JKEA	
CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc2ncccc2c1	8854233	UPIXCBAVJBONIH-MUDXAEFUSA-N	452.992	5.882	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	9730538	HTOWWHLHOHKLTH-IQGLISFBSA-N	481.976	5.282	30	50	JKEA	
N#C/N=C1\NC2=C(CCC/C2=C\c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1	12563216	WVKCJAZZJBGLIR-ZRNYNZGJSA-N	498.222	5.804	30	50	JKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	15799713	URCAXKOMYADOKI-JOCHJYFZSA-N	478.017	6.192	30	50	JKEA	
O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(I)cc3)o2)ccc1Cl	16675835	IBQAKWSQPLLMOX-UFFVCSGVSA-N	466.662	5.349	30	50	JKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(OC(C)C)c(OC)c3)n2)cc1OC	2325703157	GFNDMXQVFVSOCD-KRWDZBQOSA-N	452.532	5.113	30	50	JKEA	
COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	716689	JFBHWCRZTNUMTM-QHCPKHFHSA-N	485.422	6.305	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2ccc3ccccc3c2)[C@H](C#N)c2c(Cl)cccc2Cl)cc1	2549046	PFIWTYNMAXZESF-RPWUZVMVSA-N	474.387	7.819	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2	8846693	TURWHGHIEWYKLD-OZAJXLCCSA-N	461.499	5.365	30	50	JKEA	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3nc4ccccc4n32)cc(OC)c1OC	9546487	VINMXYYPNAXLHL-WHLCRQNOSA-N	495.579	5.786	30	50	JKEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@@H]1c1cccs1	20193103	WRRGUBLSINPTML-NRFANRHFSA-N	495.670	5.490	30	50	JKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O	100854133	LTYDVZQCXSCIAG-HSZRJFAPSA-N	488.669	7.832	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100857310	DTJFYCUNRSZRGL-GOSISDBHSA-N	466.906	6.153	30	50	JKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O	118918871	NLXAIRBLZJOAOY-OICMJDJZSA-N	488.510	6.738	30	50	JKEA	biogenic
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)c3ccccc3oc2=O)cc1	217657165	IDOKJKIBUMWXTN-QFIPXVFZSA-N	452.547	5.933	30	50	JKEA	biogenic
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1	627427	JZEBQTYTTOKBRL-UHFFFAOYSA-N	455.598	6.239	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1201199	PYUVLCIZCNALHK-SSOJOUAXSA-N	479.960	5.382	30	50	JKEA	
CCOC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	2406592	VOOGYQOEDKQOQS-HSZRJFAPSA-N	453.589	5.110	30	50	JKEA	
Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)N(C)C4=C3C(=O)CC(C)(C)C4)cc2)cc1	2999675	WAEZZAHLEJTGPQ-UHFFFAOYSA-N	483.652	6.889	30	50	JKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O	3934328	FZEXGDDBXLBRTD-AYIMTCTASA-N	490.725	5.082	30	50	JKEA	investigational
CSc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	12402377	DNPQXVVBGBTEKI-FQEVSTJZSA-N	490.694	6.774	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770162	UJNVOARVEZIRFW-QCDSWUKFSA-N	492.619	5.858	30	50	JKEA	
CCCCCCCCCCCCCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169818301	VWWHEJKZWOIQAT-UHFFFAOYSA-N	484.844	8.638	30	50	JKEA	
CCCCCCCOc1ccc(C(C)(C)c2ccc(OCCCCCCC)c(C)c2)cc1C	261509048	ZKKNXLMRFZMKRS-UHFFFAOYSA-N	452.723	9.328	30	50	JKEA	
N#Cc1cc(C(=O)NC[C@H](NC(=O)[C@@H]2CCc3ccccc32)c2ccc3ccccc3c2)ccc1F	2325853536	SSPHPBFPZVCNSP-IAPPQJPRSA-N	477.539	5.168	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427331	XWOJXXBVJCCKEX-IQGLISFBSA-N	458.558	5.888	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1	1431221	IINUICUEPWMUFS-XHCCPWGMSA-N	492.015	6.196	30	50	JKEA	
C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2scc(-c3ccccc3)c2c1=O	1802700	ZGQRVOITZGQYKK-UHFFFAOYSA-N	493.654	5.351	30	50	JKEA	
COc1ccc(C2=C(c3ccc(OC)cc3)[C@H](c3ccc(OC)cc3)C3=C2c2ccccc2C3=O)cc1	2518997	QGGJQFULZBLBHK-PMERELPUSA-N	486.567	7.071	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1	2758827	XMNDGVPJQGFNLI-SIBVEZHUSA-N	495.616	5.492	30	50	JKEA	
Clc1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1	16662396	IDIOQXGRWFEZKG-ONUIUJJFSA-N	465.989	5.212	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1	16732234	JGQMLIDFMIKXAA-AREMUKBSSA-N	468.553	5.548	30	50	JKEA	
COc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1	25782894	RLWSICHBIQFUNG-JTZQCBLNSA-N	485.580	5.273	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C	96019694	JMJJBLURYKDLNM-UHFFFAOYSA-N	478.747	6.797	30	50	JKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O	97950835	FPIXOVLTBXBYCG-UHFFFAOYSA-N	499.607	7.577	30	50	JKEA	biogenic
CCCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S	100859486	QJFHYFWMPXGXCT-SILNSSARSA-N	496.658	5.461	30	50	JKEA	
C[Si](C)(C)C(C#CC([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	169816514	ZOVHEXYJTVBFAS-UHFFFAOYSA-N	487.190	8.657	30	50	JKEA	
CC(=O)O[C@H](C#C[Si](C)(C)C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1	169834731	GCZMMWODLBAHTQ-NDEPHWFRSA-N	456.658	6.198	30	50	JKEA	
CN(C)c1ccc(C=NN2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1	252680078	VLBYFCRUNOPIOJ-GOSISDBHSA-N	478.043	5.102	30	50	JKEA	
CC(C)c1ccc(Oc2ccc(CNc3oc(-c4cccc5ccccc45)nc3C#N)cc2)cc1	2050024897	GVOIOPWNCONYMH-UHFFFAOYSA-N	459.549	7.894	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1	1026720	SJEVBVCNNRYXNA-NGOKVRLYSA-N	453.542	5.633	30	50	JKEA	
C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1	1136983	WSBKSBFGOKACPH-UHFFFAOYSA-N	485.569	5.037	30	50	JKEA	
Fc1c(F)c(Oc2cccc(OC[C@@H]3CO3)c2)c(F)c(F)c1Oc1cccc(OC[C@@H]2CO2)c1	2923976	XXKNNDIRQMPHHC-QZTJIDSGSA-N	478.394	5.383	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	10013590	JAXANOILHBUPHT-RBTNQOKQSA-N	482.555	5.835	30	50	JKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	16447609	WWIOONVUFDZZJB-DWXRJYCRSA-N	459.571	6.561	30	50	JKEA	
CCCCCCCCCCCCCC(=O)N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	100696246	CXMXFZPHPMZXRN-HKUYNNGSSA-N	491.953	5.277	30	50	JKEA	
O=C(Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CC3)C2=O)c2ccccc21)NCc1ccco1	223210516	DMWKNELHZRITRR-QKSAGWNYSA-N	496.592	5.317	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=C[C@H]3O[C@]32C1	257348278	DBUSNWUAWNYISA-FOUQRPPNSA-N	454.695	7.113	30	50	JKEA	
COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC	624440	HBJKJMJSTQURPS-WOJBJXKFSA-N	489.399	5.519	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(Cl)cc1	681866	HNGODJVTRZCBSL-XHCCPWGMSA-N	487.943	6.169	30	50	JKEA	
C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1	2883073	FECIKAGRXYRXES-UHFFFAOYSA-N	454.349	5.615	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OCC)cc1	4231456	QARFEBLWZILPTJ-MTDXEUNCSA-N	491.613	5.722	30	50	JKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccs1	8846653	CJNDZWYVXKAJGG-CLYVBNDRSA-N	460.599	6.822	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Oc2ccccc2)c1	12320250	PITWDGFWPAQRPW-XPEQFSOGSA-N	489.568	5.044	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)c(OC)c2)CC1	14998801	WKJKGMUICMXVTK-UHFFFAOYSA-N	499.080	5.807	30	50	JKEA	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	18122976	NXTQXTCAKTWGHY-MUUNZHRXSA-N	465.597	6.209	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3F)C2)[C@@H]1c1ccc(C)cc1	18181503	KNNLTRRVPXSFCZ-OLILMLBXSA-N	454.545	6.445	30	50	JKEA	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCc1ccccc1	684814	OIISXIFJBHVJNL-VWLOTQADSA-N	462.933	5.282	30	50	JKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	1175133	NIFQHYDHJXGSSX-QHCPKHFHSA-N	450.579	5.790	30	50	JKEA	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	1201940	ZPVBCBQFHTUBQH-CLOONOSVSA-N	461.558	5.017	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2925772	LTGXTXHVJKDGOT-OSPHWJPCSA-N	470.396	6.308	30	50	JKEA	
Cc1ccc(-c2ccc(/C=N/N=C3/NC(=O)[C@H](Cc4cccc(C(F)(F)F)c4)S3)o2)cc1	6142422	XDFJIOJMWNITIB-ZAHDWXQSSA-N	457.477	5.438	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	8952452	OKHPERBIJKEIHB-SDNWHVSQSA-N	460.327	5.862	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	16426700	RXRYAOOHVJUQOQ-SHACYNPGSA-N	477.542	5.740	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3Cl)c(OCC)c2)SC1=S	22257786	RHMOPEDVUFPTFM-CJLVFECKSA-N	490.046	5.974	30	50	JKEA	
O=C(Nc1ccccc1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100719405	IUBGAGRBBUHFEK-UHFFFAOYSA-N	483.224	6.364	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1	257348778	ISNIOROLAGBPRX-WZYMRWNTSA-N	470.694	6.228	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1	682636	MZBSDRDMSLSRIA-SANMLTNESA-N	467.525	6.052	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1Cl	2731804	AFGBAWUTJIXXJK-MWTRTKDXSA-N	488.074	6.059	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1cccc(C)c1	2818733	QSMDJJDFKCLBKY-UHFFFAOYSA-N	487.552	5.149	30	50	JKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1c(OCCC)ccc3ccccc13)Nc1ccccc1-2	2977230	FAGFWNOUYWKVNO-DEOSSOPVSA-N	456.571	6.262	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC	6282473	UGIYBBGEFQMHQR-QFIPXVFZSA-N	472.522	5.096	30	50	JKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	9086191	LYLMWCXHDIFVPV-AREMUKBSSA-N	470.569	5.518	30	50	JKEA	
COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccccc2)cc1OC	9379970	UDVYMZBNGUOCHM-DHZHZOJOSA-N	467.315	5.582	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	15745597	XYRSYLVKMNSXRU-PBBNMVCDSA-N	452.554	6.006	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731101	SKWRURCMACNSMZ-XMMPIXPASA-N	460.505	5.096	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(-c2ccccc2)cc1	20560983	PIMMQBJFTSQWFM-STNVRERYSA-N	499.607	5.452	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781226	PTTMUMPIYPBVOZ-GYCJOSAFSA-N	451.563	5.735	30	50	JKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	2055197	LREUVQCTLKLZKJ-NRFANRHFSA-N	460.412	5.787	30	50	JKEA	
Cc1ccc(-c2ccc(/C=N/N=C3/NC(=O)[C@@H](Cc4cccc(C(F)(F)F)c4)S3)o2)cc1	6142423	XDFJIOJMWNITIB-SPIWIXLJSA-N	457.477	5.438	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Br)cc2)cc1	6406305	ZLZBKDGPYNICKA-NRFANRHFSA-N	464.315	5.246	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1	8744234	RMULGMYOLVKAIX-SANMLTNESA-N	480.495	5.792	30	50	JKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	9086303	USBURGONCTXCSK-DEOSSOPVSA-N	477.944	5.747	30	50	JKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Br)cc2)cc1F	16732121	HWJAVZZUAGVDTR-OAQYLSRUSA-N	481.321	5.070	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	668734	UTEZSLHVARXJLZ-PMERELPUSA-N	480.608	6.819	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	8413599	RXYHNQSTRPUBKZ-HHHXNRCGSA-N	465.553	5.789	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S	12343684	WLFTZBZBBOKFSH-LICLKQGHSA-N	450.368	5.600	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@H](c3ccco3)CC2=O)N1	16294158	PXNKFBJRHXCRJP-XRHLQHRESA-N	499.563	5.542	30	50	JKEA	
COc1ccc(OC)c([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1	19890906	PSYKUQJDMPDXNT-QFIPXVFZSA-N	462.575	5.069	30	50	JKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	20323281	HYABGUXORPUNIP-HSZRJFAPSA-N	495.417	5.700	30	50	JKEA	
CCOC(=O)c1sc(NC(C)C)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N	20607627	KKIIHSUGKPCFRB-UHFFFAOYSA-N	452.552	5.514	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cc(C)ccc3C)c(OCC)c2)SC1=S	22257697	KIFHNHIXTSIEAU-JJIBRWJFSA-N	483.655	5.937	30	50	JKEA	
CCCCSC1(SCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N	169296606	FVGRHJMGMRLGAA-WWNPGLIZSA-N	453.681	5.346	30	50	JKEA	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	253487994	VGITXYOIOWWGEO-CPBNMZIRSA-N	478.697	6.941	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@]34O[C@@H]4C[C@H]2C1	257349582	PCXBUJPMGCYHRK-NIAOERLOSA-N	456.711	7.193	30	50	JKEA	
Cc1cc(C#N)ccc1Oc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H](C)CO)cc1	1875362025	MRXQKPICPYWUBT-GOSISDBHSA-N	479.374	5.445	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2C(F)(F)F)cc1	710633	QGNWNTAXJIVLHI-HSZRJFAPSA-N	471.475	5.425	30	50	JKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2	710639	INSVBKASFRTAHE-SSOJOUAXSA-N	463.350	6.568	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	1130124	WPYQLUMOVUSOSN-XHCCPWGMSA-N	489.543	5.402	30	50	JKEA	
O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccc(F)cc1)C1=C(CCCC1=O)N2	1157466	MYKYEAJCAHPHLU-UHFFFAOYSA-N	496.376	5.868	30	50	JKEA	
C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@H](C(C)C)OC3	2213498	NNDZBSUINHDZTG-OAHLLOKOSA-N	486.692	5.324	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4065535	BOLKPGNUAUBCNB-SKCUWOTOSA-N	471.597	5.933	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	9600940	XHAWPWKLQFZLOS-XHCCPWGMSA-N	489.593	5.633	30	50	JKEA	
Cc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1	16426387	DZDNNJMLGREJLW-JMQGSBJISA-N	482.605	6.759	30	50	JKEA	
O=C1CCCC2=C1C(c1ccc(OCc3cccc4ccccc34)c(Cl)c1)C1=C(CCCC1=O)N2	22309230	KPQFAJLTSZFHOU-UHFFFAOYSA-N	483.995	6.773	30	50	JKEA	
O=C(Nc1cccc2ccccc12)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576190	RQSNWKRKWGGSLH-GFCCVEGCSA-N	455.223	5.813	30	50	JKEA	
CCCCCCCCCCC[C@H](C[C@@H]1OC[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	253529919	JILNSEQYEHCRJU-PUHABZHSSA-N	481.762	7.355	30	50	JKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1	1155732	GWNXJWUWKPZVMT-XHCCPWGMSA-N	473.569	5.248	30	50	JKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O	2062812	GXCLWUWAAUPQFG-UHFFFAOYSA-N	457.570	6.938	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccccc1C	2859638	NVERQZBMTWFANV-UHFFFAOYSA-N	471.424	5.550	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC	4064058	GMCNUWBIVULFRT-RUZDIDTESA-N	453.579	5.328	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1	18286766	MLASCQDFELZPIC-MNNSJKJDSA-N	465.597	6.300	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S	22241962	KVOHKJMEZIBTCK-WOJGMQOQSA-N	480.836	6.069	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037502	JWRIWPGGMUITBP-YSZBQJHXSA-N	493.625	5.242	30	50	JKEA	
CCCCCCCCCCCCCC[N+](C)(C)C[N+](C)(C)CCCCCCCCCCCCCC	101018129	FKRVFDWLQUVAMF-UHFFFAOYSA-N	496.953	10.499	30	50	JKEA	
C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	101039518	OMUMTLUSLRNCSH-ANHCSCTASA-N	494.414	5.772	30	50	JKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)C	101945384	YYEHPEMJAVSDMI-KITIHOALSA-N	464.562	5.103	30	50	JKEA	
Cc1c(/N=c2\scc(-c3ccccc3F)n2N=C2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C	110105532	KGAOVEFNXJKGHN-FTYIQYLHSA-N	489.620	5.800	30	50	JKEA	
CC[N+](CC)(CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	252441254	MFUCFIXJPGPRBR-QVJMUIFDSA-N	462.695	5.359	30	50	JKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C	253534053	XLWMRUYWHMZZTI-SRBHMCLOSA-N	482.690	5.905	30	50	JKEA	biogenic
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC	670457	WLXAZQLLFGAHQF-QHCPKHFHSA-N	473.400	6.555	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2cccs2)cc1	893628	YLJBCKABLOJBIV-UPCLLVRISA-N	498.526	6.220	30	50	JKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	1123137	MVTSUPSOFALPJQ-WRHNGFHOSA-N	485.540	5.982	30	50	JKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)cc1	1158282	ZPSWVKVZARFWCP-UHFFFAOYSA-N	492.015	6.327	30	50	JKEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S	2509415	JBZHOTFQJLPXSM-FBCYGCLPSA-N	488.592	5.374	30	50	JKEA	
CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543890	VLHSXYYGJCFPGR-VULFUBBASA-N	494.444	5.742	30	50	JKEA	
O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	2835102	YVKVUAZBSBRIOK-BOPFTXTBSA-N	456.932	6.412	30	50	JKEA	
C/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12)c1ccc(Br)cc1	20394002	FVMHXLVSRRLOLX-IPPBACCNSA-N	499.315	5.986	30	50	JKEA	
CC(C)=C[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C	77257078	QBXNBPFTVLJTMK-XUCPOPTESA-N	472.710	5.456	30	50	JKEA	in-vitro
N#CC1(C#N)[C@H](c2cccc(O)c2)[C@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@H]21	230190148	GJPNRQJYXQOAEA-ZGIBFIJWSA-N	467.528	5.830	30	50	JKEA	
CC(=O)Oc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)c1	718107	XLODKTCTUZNULE-MNNSJKJDSA-N	466.537	5.532	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC	1184408	JXQRGCYAEWNCLJ-WXTAPIANSA-N	493.625	5.613	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2784199	QKXASHWJTVUQQU-RBTNQOKQSA-N	486.011	6.806	30	50	JKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CCC2	15836792	FPWQHZTVRPMWHC-QFIPXVFZSA-N	456.464	5.321	30	50	JKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C)cc2)nc1C	16730275	KSTNFWLUZKMYAC-HXUWFJFHSA-N	494.544	5.167	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	97950693	NLJZLMZYUQBDJE-OAHLLOKOSA-N	469.822	5.054	30	50	JKEA	
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO	100655118	CJZQCJWPIYNMQG-UHFFFAOYSA-N	462.712	5.543	30	50	JKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(N)cc2O)cc1OC	101016929	GNKAUPKGAIKDSL-UHFFFAOYSA-N	498.708	8.095	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	648475	QHXJTMKNODNHPK-RUZDIDTESA-N	496.003	5.705	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(Br)c2)o1	648640	DSPNGBSHEGMAID-QHCPKHFHSA-N	486.362	5.152	30	50	JKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(C)=O	672443	KBOQJEPTDFCZTR-URAOTHONSA-N	482.580	6.014	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	710568	YYCPKEYMUVSLEI-HSZRJFAPSA-N	466.375	5.203	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1202029	GBLPOJPWUCMLRD-DWACAAAGSA-N	467.540	5.931	30	50	JKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2C#N)C1	2729107	GZDAYWMUQJBQPE-CYFREDJKSA-N	460.668	7.243	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1	2788597	VQHRFYRDEJODMX-FNZWTVRRSA-N	495.616	5.492	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc([N+](=O)[O-])ccc1N1CCOCC1	4046049	MCTTYEBARBFLOY-MUUNZHRXSA-N	483.568	5.894	30	50	JKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1cn(Cc2ccccc2)c2ccccc12	5596985	ZXFISPMCGIULDV-VNTWQREPSA-N	465.372	6.711	30	50	JKEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1	8439721	BXANBCUGJRNQON-UHFFFAOYSA-N	499.596	5.026	30	50	JKEA	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	16225333	BUYVLISKTUABQN-KLMSHATBSA-N	489.487	5.081	30	50	JKEA	
COc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)c(OC)c1	16677571	QRQQDKUWXSMABI-AFUMVMLFSA-N	463.335	5.523	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1	20065900	QFYDHXVWIXQEOY-RUZDIDTESA-N	482.596	5.089	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	39945573	ODSSDTBFHAYYMD-BECYUARWSA-N	468.766	8.596	30	50	JKEA	
C[C@@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C	245311011	LLHBYJHDXPSLDI-GFOBUWDQSA-N	494.529	5.167	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C	253499828	PCQOCZFRNWALDD-HAXRCJQJSA-N	455.683	5.942	30	50	JKEA	biogenic
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1	1057455	POZBOBRDTVYSRJ-NXCFDTQHSA-N	465.940	5.633	30	50	JKEA	
COc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	2506500	BQIQXHBTAZTBJQ-ZVHZXABRSA-N	470.392	5.357	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(Br)c2)cc1	4081899	FMNJHPVEJVEDJB-WGDIFIGCSA-N	493.376	6.576	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1	4635750	FIPOYEIFKZLLTG-QFIPXVFZSA-N	474.910	6.274	30	50	JKEA	
COc1cc(SC)ccc1C(=O)Nc1cc(Cl)c([C@@H](C#N)c2ccc(Cl)cc2)cc1C	9971412	SVWGEPHADFUPKR-FQEVSTJZSA-N	471.409	6.940	30	50	JKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16247246	MHYMOXMBMZLASG-DEOSSOPVSA-N	479.504	5.385	30	50	JKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731505	UNLDNFVFOOHTHQ-SANMLTNESA-N	488.559	5.877	30	50	JKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc2ccc(O)cc2oc1=O	100653355	CVZKNSNXXVFUMZ-UHFFFAOYSA-N	457.655	7.490	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	1088620	PUIMDPRSAKMXMT-AREMUKBSSA-N	467.525	6.052	30	50	JKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1OC	1168454	WGHVQTBSOJWSKZ-QMTYFTJSSA-N	460.961	6.337	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	1175886	HGYDRODTXMLDGQ-JOCHJYFZSA-N	472.482	6.087	30	50	JKEA	
O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1c(F)c(F)c(F)c(F)c1F	2791153	RYYQSCDTRHKHHU-UHFFFAOYSA-N	477.361	5.171	30	50	JKEA	
CC(C)Oc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	2920419	RXHXILJGFGQWFX-HHHXNRCGSA-N	490.441	7.699	30	50	JKEA	
C=CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	12402373	ZSRNHKGPQAZTDN-NRFANRHFSA-N	486.637	6.227	30	50	JKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc3nccnc23)CC1	15067617	BJXXBNZGUQPQST-UHFFFAOYSA-N	491.064	5.733	30	50	JKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Br)cc1Cl	19841341	OHCVFERQXRSDNT-UHFFFAOYSA-N	498.808	6.085	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(CCOc3cccc(OC)c3)c3ccccc23)SC1=S	22171367	KALMNBHJJFXEGB-HYARGMPZSA-N	450.585	5.116	30	50	JKEA	
N#Cc1c(NC(=O)c2ccc(Cl)cc2)n(CCc2ccccc2)c2nc3ccccc3nc12	1776002275	DHRAPUFYBMVQSO-UHFFFAOYSA-N	451.917	5.605	30	50	JKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(OC)c1	718131	IJKOFADPWMNLLG-SMSORMJASA-N	466.581	6.314	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	1132929	ZDLJXMDNWDSWCF-KPURRNSFSA-N	497.566	5.939	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1140715	OAYBPCOHNBKSAV-VOIUYBSRSA-N	453.629	6.047	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1	1140718	OAYBPCOHNBKSAV-FYSMJZIKSA-N	453.629	6.047	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2059505	BNSRQJJDJVKWHB-MHECFPHRSA-N	470.396	6.307	30	50	JKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2061491	HGNLGRJOYUPNKW-JIPXPUAJSA-N	459.561	6.063	30	50	JKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2	9805240	ZAGAYCVLWVFETM-DLUDVSRJSA-N	474.969	6.487	30	50	JKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	10013555	SWRDCKRWRFXPQK-SANMLTNESA-N	475.608	5.915	30	50	JKEA	
CC1(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc1o2	73371700	JYZBPHTYRCOHCJ-BASFJDSNSA-N	464.558	5.086	30	50	JKEA	
CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@@H](C)C1=O	253499582	KESBUZBXJMXUNA-CSOLKCHESA-N	495.704	5.785	30	50	JKEA	biogenic
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Cl	1075218	ZKQVCXVBDTYCEA-HRFSGMKKSA-N	492.015	6.196	30	50	JKEA	
Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)cc3n2)cc1	3629497	UEIKTPTWYSVQFV-CQSZACIVSA-N	495.530	6.034	30	50	JKEA	
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccco2)cc1	8818279	ORADDLQDUCYHLG-LGGPFLRQSA-N	469.585	6.046	30	50	JKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1C	9071493	SDVCAZNTNVRYER-RUZDIDTESA-N	464.606	5.094	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	12416379	ACONRQISCWNJEC-WGDIFIGCSA-N	488.584	5.896	30	50	JKEA	
COc1cc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)ccc1O	16957623	ZZNSOJTZSARKIF-JQIJEIRASA-N	493.588	6.582	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br	19535446	IKBVXNDSGOZXCS-QFIPXVFZSA-N	474.395	5.302	30	50	JKEA	
O=C(CSc1nnc(/N=C(\O)CN2CCCCC2)s1)N1c2ccccc2Sc2ccccc21	19792528	KJSUZRKNTFPGJG-UHFFFAOYSA-N	497.671	5.534	30	50	JKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	708151	ROJJNUYQKWGMMC-DWXRJYCRSA-N	493.987	5.630	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1	718096	NFZPJTXWBBCGAD-CRICUBBOSA-N	482.527	6.687	30	50	JKEA	
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O	1007004	ZFDGPFAOCUJQBX-RDLACQNYSA-N	453.745	5.051	30	50	JKEA	
COc1ccc(C(=O)N(Cc2ccccc2)[C@H](C#N)c2ccc(OCc3ccccc3)cc2)cc1	1077836	GJURZKYLBDVPRO-GDLZYMKVSA-N	462.549	6.181	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1	1221200	ICWUUNLDVIRZSW-HSZRJFAPSA-N	466.921	5.002	30	50	JKEA	
C=CCc1ccc(OCCOc2ccc(/C=C3/N=C(c4ccc(C)cc4)OC3=O)cc2OC)c(OC)c1	2822573	ZNHOAJFVGYJRBZ-JJIBRWJFSA-N	499.563	5.543	30	50	JKEA	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc12	2997888	AUWASXORWYSDKK-UHFFFAOYSA-N	493.603	6.471	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])ccc1N1CCOCC1	4046047	MCTTYEBARBFLOY-NDEPHWFRSA-N	483.568	5.894	30	50	JKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc(OC)c1OC	18106910	HRVLEZPULQITFY-QLXKLKPCSA-N	457.530	5.087	30	50	JKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c2ccccc21	253415092	ZPGLHFFJMRXQDW-TXAUKBGOSA-N	471.896	5.595	30	50	JKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253499463	HJPRFXLYHWGFAI-WMVDJXLRSA-N	470.782	9.418	30	50	JKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1OC	709697	NAJZQLGAXXCHNT-KEEVHDRGSA-N	484.596	6.471	30	50	JKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1	2775418	MGHOBQGDYZDQFO-QHCPKHFHSA-N	482.374	5.039	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2923267	BPRKNVXZKTXDAZ-AVRWGWEMSA-N	481.976	5.369	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2927631	DKGSCZMYKPYYSH-RXFWQSSRSA-N	491.609	5.073	30	50	JKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	8413440	DUHYQHRSBOQYJS-NDEPHWFRSA-N	495.579	5.276	30	50	JKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	9730692	FBSHOLPOJPRMRJ-HHHXNRCGSA-N	475.585	5.238	30	50	JKEA	
O=C1CCCC2=C1[C@H](c1cccc(F)c1)c1c(O)nc(SCc3ccccc3Cl)nc1N2	16286547	OIAZJOCLDUCKSS-IBGZPJMESA-N	467.953	5.832	30	50	JKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	19761536	BDIRTTXPYYSWFV-AFMDSPMNSA-N	461.558	5.017	30	50	JKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	19771412	FDNZINNCDRLBNI-FQEVSTJZSA-N	491.813	5.023	30	50	JKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(C(C)C)cc1)=C2	263586380	TVXVIIPHCBXHGI-UHFFFAOYSA-N	458.352	5.022	30	50	JKEA	biogenic
C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	1772491109	WXCCRMLNFFAMJC-AUQOTUTESA-N	468.766	9.194	30	50	JKEA	
COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	1119640	WXIRRRZMRPUIKN-NDEPHWFRSA-N	486.612	5.255	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(OCc2ccccc2)c1	1129775	AFUQXZGRBUYNCK-DFHRPNOPSA-N	483.564	5.783	30	50	JKEA	
C=CCn1c(SC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(C)cc1	1903103	PACFOQNTNVTNPA-UHFFFAOYSA-N	456.596	6.955	30	50	JKEA	
CCCCCCCOc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2192504	ANZNCSGFMNLILG-JGCGQSQUSA-N	497.679	8.507	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2774590	HRNIPXWAAHLMOL-KOSHJBKYSA-N	470.396	6.308	30	50	JKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1	2841494	PHUMXRXYEVVIJT-SSEXGKCCSA-N	475.544	6.741	30	50	JKEA	
CCCCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	8444116	QLPURPXQAOVQLM-DLLPINGYSA-N	480.608	6.786	30	50	JKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9861326	WFIYDQIPVCZRIO-XJFCNFDWSA-N	486.571	6.603	30	50	JKEA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Sc2ccccc2C#N)c1	16382080	LZRMTBUILBUTOE-UHFFFAOYSA-N	463.562	6.523	30	50	JKEA	
N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCC2	18172566	HFBCDRPTDHZQMK-UHFFFAOYSA-N	488.422	6.690	30	50	JKEA	
Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=S)Nc1ccc(F)cc1F	20294303	XHIRHHGVZWNHFQ-UHFFFAOYSA-N	462.394	5.331	30	50	JKEA	
N#Cc1ccc(/C=N/N=C2/SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)cc1	136821592	VETKEVSSQOGFOI-IGSHMHKZSA-N	484.588	6.962	30	50	JKEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)[C@@H]1C[C@@H]31	253390218	KZFCFRZONSOCFZ-IYZLEMDXSA-N	490.390	5.383	30	50	JKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499829	PCQOCZFRNWALDD-HGBUFELGSA-N	455.683	5.942	30	50	JKEA	biogenic
CCOC(=O)c1c(C)nc(SCc2nc(O)c3ccccc3n2)c(C#N)c1-c1ccc(OC)cc1	951723454	LFDZQVJGILAHKP-UHFFFAOYSA-N	486.553	5.055	30	50	JKEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1	1208941	KRVFJFOKMRYXDO-OAQYLSRUSA-N	464.315	5.241	30	50	JKEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc(OC)c1OC	1478646	WLPWLPREWDJVNQ-MFKUBSTISA-N	462.531	5.308	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1	2188265	HZPIJHFCYWZMRD-HSZRJFAPSA-N	479.020	5.883	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C)cc2)cc1	4068361	ZWQHIDVGJMNFGB-RNAHPLFWSA-N	493.603	6.109	30	50	JKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	8780568	ZNQICFGVZMWKEK-SIBVEZHUSA-N	496.003	5.290	30	50	JKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	10013707	UDFQJVBQDOZJOF-ZTOMLWHTSA-N	496.582	6.225	30	50	JKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Br)c2)cc1	16294031	BWLAQDIQFLRXMF-JOCHJYFZSA-N	467.363	5.064	30	50	JKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	16447611	WWIOONVUFDZZJB-WXTAPIANSA-N	459.571	6.561	30	50	JKEA	
C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1	29045455	WTERNLDOAPYGJD-SFHVURJKSA-N	473.398	5.280	30	50	JKEA	in-vitro
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97994410	JPKVKNDBMQFUPY-MRXNPFEDSA-N	473.297	6.190	30	50	JKEA	
CCCCCCCCC[C@H](CCCCCCC)COC(=O)c1ccccc1S(=O)(=O)O	101016683	IKSPIWZOIGCWBZ-QFIPXVFZSA-N	454.673	7.208	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	137401192	GNESEKUIZGCCNM-DYAGGBNNSA-N	459.542	5.119	30	50	JKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12	253610367	HFXIUQXSRMWQMD-OJVFDFMESA-N	456.755	7.530	30	50	JKEA	
Clc1cc(N=Cc2ccc(Br)cc2)ccc1N=Cc1ccc(Br)cc1	254617119	MZDIIDUMQOLLCP-UHFFFAOYSA-N	476.599	7.366	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCC)cc1	844189	IUMDBTWZESGCPA-UQBPGWFLSA-N	465.977	5.663	30	50	JKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731501	GFDOLBGXBAYVEA-RUZDIDTESA-N	474.532	5.487	30	50	JKEA	
Cc1ccc(OCCN2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1	54290478	RLCDINDNRHPAIC-UHFFFAOYSA-N	495.671	5.766	30	50	JKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	136183952	GNESEKUIZGCCNM-SKNUGPPASA-N	459.542	5.119	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)cc1	666815	WMCWEIZXPFARRB-DEOSSOPVSA-N	465.977	5.696	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	861229	SUQWTUNJJNSLTP-RBJSKKJNSA-N	464.565	5.229	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	2927422	MXVLQFLCMMMBMC-SFBLDSMTSA-N	459.586	5.789	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccc(C)o2)cc1	8926927	OLCKBVIUMJUNFE-XHCCPWGMSA-N	489.593	5.763	30	50	JKEA	
C=CCCC(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OCCc2scnc2C)C1	12213169	DMTFIIXDNGZBCS-UHFFFAOYSA-N	468.644	5.797	30	50	JKEA	
COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-]	16667710	JIXPNDFYWUSGCP-HYARGMPZSA-N	461.499	5.074	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19762200	HGNDQIPXSAHXRX-UUOWRZLLSA-N	480.948	5.561	30	50	JKEA	
CC/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NS(=O)(=O)c1ccc(C)cc1	22204463	RBQYPGHHCBYNAV-YSPSMDFVSA-N	490.581	5.074	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@]34O[C@@H]4C[C@H]2C1	257349584	PCXBUJPMGCYHRK-UBPUNRAOSA-N	456.711	7.193	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)cc1	627304	ANIDANUJLDRAQI-SANMLTNESA-N	459.586	5.741	30	50	JKEA	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(Br)cc1F	1079890	JOZWVBLFVWLBBS-OAHLLOKOSA-N	459.271	5.024	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc23)cc1	1143448	CKUFYMAAKFPTAS-QFIPXVFZSA-N	471.538	5.181	30	50	JKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Br)c1)Nc1ccccc1N2	4047848	CEXCHUIKPRGQCX-NSYGIPOTSA-N	479.805	7.082	30	50	JKEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(Cl)cc2Cl)C1=O	6227917	ZCKCWQVIKYTQOR-YVLHZVERSA-N	462.354	5.163	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8415317	UMUJQLOLXINPQS-XHCCPWGMSA-N	453.517	5.221	30	50	JKEA	
CCCCCCCCCCCCCCCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C	8435280	STRPUFQQTJVQIQ-UHFFFAOYSA-N	450.693	6.017	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc23)cc1OC	8814338	LHHNRLSOOIIINH-LDLUVENISA-N	465.553	6.165	30	50	JKEA	
Cc1sc(NC(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c23)c(C#N)c1C	13641429	QYQRKTIVUGOADL-UHFFFAOYSA-N	456.552	6.421	30	50	JKEA	
O=[N+]([O-])c1ccc(N/N=C2/CCc3ccc(cc3)CCCCc3ccc(cc3)C2)c([N+](=O)[O-])c1	25693833	BSYBTIZAXVFIEA-VYIQYICTSA-N	458.518	6.025	30	50	JKEA	
COc1ccc(/C=C2/C[C@H](C(C)(C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	252695018	TXCISFRNGOMHIN-HYASPEDXSA-N	450.575	6.213	30	50	JKEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1	1117361	OCYCZVNQKBLOKG-XMMPIXPASA-N	455.466	5.230	30	50	JKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br	1168436	IHTJBLFKLOOBPO-QYBDOPJKSA-N	475.386	6.437	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	2502771	LMZGTKSIJNHFDR-RXFWQSSRSA-N	471.578	5.559	30	50	JKEA	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1	2859586	TYOAYGLNCSVLHX-UHFFFAOYSA-N	477.417	5.698	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl	2923109	VYTSWELJAGMVQE-DFBJGRDBSA-N	482.045	5.998	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O	8438463	NQCVWJDQDWUQRV-ONUIUJJFSA-N	494.616	6.542	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OCc2ccccc2)cc1	8817394	HWFXCKCZXVTATB-HKBQPEDESA-N	459.589	7.728	30	50	JKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)ccc1O	25781774	QQILMCPFTYOAPO-JOCHJYFZSA-N	472.463	5.026	30	50	JKEA	
CC/C(=N\c1sc(-c2ccccc2)nc1-c1ccc(C)cc1)N1CCN(c2ccccc2)CC1	1857799199	QVFMRPHLTPXQOR-URGPHPNLSA-N	466.654	7.048	30	50	JKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	781257	YNUDRUSAHYCTBC-NIYFSFCBSA-N	491.609	5.521	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OC)cc2)cc1	861405	MHTZYNYKCHSJND-PIKZIKFNSA-N	487.596	5.551	30	50	JKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2F)cc1	1409028	CAELDANLKUNNJS-WENCNXQZSA-N	498.554	5.900	30	50	JKEA	
C(=N/c1ccc(Oc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	2154865	FLDXGGWUQDMBKY-IENBMRAWSA-N	468.556	8.772	30	50	JKEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	2155837	JGMTYCZAMUQIJD-HKWRFOASSA-N	456.995	5.730	30	50	JKEA	
C=CCn1c(S[C@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1	2348788	ZULHSSQWDGILCX-QHCPKHFHSA-N	456.527	5.756	30	50	JKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1OC	9007887	BAKQNOPXBCEETN-VWLOTQADSA-N	472.541	5.001	30	50	JKEA	
CO[C@@H](c1ccc2c(c1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCO2)C1CCCCC1	12194258	YBHWAAHRVQGHMX-HHHXNRCGSA-N	461.602	5.112	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2Br)o1	25694924	KETPVHSKOQBTHJ-HSZRJFAPSA-N	484.390	5.876	30	50	JKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1	253500053	VHSUWQHYYVDVEW-UIMAKPNASA-N	486.674	5.963	30	50	JKEA	biogenic
Cc1ccc(CN2CCC(/N=C(/O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)cc1	328578983	DTAZQRRIOWXVPX-UHFFFAOYSA-N	470.569	5.157	30	50	JKEA	
Clc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCCCC3)s2)cc1	1857800971	VSIIDWVYYXKPIZ-JVCXMKTPSA-N	458.030	7.695	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	626545	PVBQYJBLJMPSAY-HSZRJFAPSA-N	480.402	5.797	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OCc2ccccc2)c1	717043	BPOZOAGOPKFKDE-ZBLYBZFDSA-N	485.605	5.862	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccnc1	1250953	UPQBSBFYOVKHQX-PZGXJGMVSA-N	465.597	6.300	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc2c(cc1Br)OCO2	2067821	AKXGYSBGECMNGJ-VWLOTQADSA-N	476.370	6.641	30	50	JKEA	
C=CCc1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC	2825498	BBWCYHNPQPLNKB-HAVVHWLPSA-N	473.500	5.365	30	50	JKEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2	2971721	OSNJJLAUHIOUSA-SANMLTNESA-N	499.010	6.321	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	19848467	ALVDXQKOAUSYES-PWECECGKSA-N	491.931	5.942	30	50	JKEA	
CCCCCCCCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@](=O)(O)OC	33359999	XPTFBVFCGHXMRK-NRFANRHFSA-N	492.556	7.195	30	50	JKEA	in-vitro
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	239403092	RMIVRCBSQPCSCQ-SLCMKDCSSA-N	484.721	6.501	30	50	JKEA	endogenous,in-man
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Br	1130102	KPJMPLGLSBRROJ-HJPURHCSSA-N	484.365	5.513	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F	2371712	CIGHMHDBLSOUJT-XMMPIXPASA-N	490.909	5.057	30	50	JKEA	
COc1cc(Br)c(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1OC	2833934	PNMVTBGHMBXSHI-NVNXTCNLSA-N	450.379	5.370	30	50	JKEA	
C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C	2850827	SEDUGILLASGGMU-UHFFFAOYSA-N	452.649	5.554	30	50	JKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2csc(Cn3cnc4ccccc43)c2)C2=C(CCCC2=O)N1	12416416	ISJUWSJVBMGJHE-MHZLTWQESA-N	494.620	5.753	30	50	JKEA	
COc1ccc(/C=N\OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC	13633736	OPJXCYCVWRRFDQ-LQNQUEJISA-N	481.508	5.492	30	50	JKEA	
COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	15837201	FNQBHAYXQLQJLJ-WJDWOHSUSA-N	459.343	6.207	30	50	JKEA	
CC(=O)/C(=N/Nc1ccc(/N=N/c2cccc([N+](C)(C)C)c2)c(C)c1)C(=O)Nc1ccccc1	35073793	MZKGJNNLYIRFNN-UHFFFAOYSA-O	457.558	5.603	30	50	JKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@@H]3CC[C@]12C	257347965	AAJXVQUPOZZQLH-AUXLDERASA-N	458.727	7.369	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc3ccccc23)cc1OC	781101	LWVQULLXFUCDED-JCOAXYOVSA-N	476.576	6.837	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2c(cc1Br)OCO2	1227277	DVYAXGLWTSNRBS-UHFFFAOYSA-N	473.363	5.578	30	50	JKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(O)cc2)cc1	2030070	PHJKQEZQCJUGTP-IANOAQMISA-N	489.615	7.791	30	50	JKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(S)nnc3-c3ccc(Cl)cc3Cl)ccc21	2341239	UEBDADMJDKGHMU-LGJNPRDNSA-N	466.397	6.551	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccs1	2445270	KKCQFBZPYZQXIN-UHFFFAOYSA-N	462.600	5.502	30	50	JKEA	
COc1ccc(Br)cc1/C=C1\N=C(SCc2ccc(Cl)cc2)SC1=O	2833823	JHYCTWUEEKDPOB-DHDCSXOGSA-N	454.798	6.015	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1	4080654	DWLJVBSLOHQBOS-UULLZXFKSA-N	498.966	6.435	30	50	JKEA	biogenic
N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1[S@](=O)Cc1ccccc1	6457322	UZVVTLXRBVKNFD-PMERELPUSA-N	473.395	6.358	30	50	JKEA	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	9016154	PANDNOOORZNPEW-SSEXGKCCSA-N	479.624	6.138	30	50	JKEA	
CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(I)c2)n2c(nc3ccccc32)N1	12416666	VQZKYMPQDYQLPA-QFIPXVFZSA-N	491.332	5.813	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	18116853	GVWXHEZLJCSHMU-NDEPHWFRSA-N	493.607	6.425	30	50	JKEA	
CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1/N=C1\C[C@H]2CC[C@@]1(C)C2(C)C	252488431	IRSPQEHWPHAWES-CDEMOTRPSA-N	451.610	7.460	30	50	JKEA	
Oc1ccc(Br)cc1C=Nc1ccccc1N=Cc1cc(Br)ccc1O	254516581	XLPKAUDSAPXLJO-UHFFFAOYSA-N	474.152	6.124	30	50	JKEA	
CC(C)(C)OC(=O)N(Cc1cccc(-c2ccccc2C#N)c1)Cc1cccc(-c2ccccc2C#N)c1	261361146	RJTVKXGTIPUHAV-UHFFFAOYSA-N	499.614	7.701	30	50	JKEA	
Clc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCOCC3)s2)cc1	1857799419	AMWVTTZMAWTCGB-OLFWJLLRSA-N	460.002	6.541	30	50	JKEA	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3Cl)cc2)C2=C1CCCC2=O	1157968	PFVQMHXVWIPSSL-UHFFFAOYSA-N	461.989	6.352	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	1175382	MKIUENZBSRHMMC-JOCHJYFZSA-N	472.482	6.087	30	50	JKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2055073	AYFQRFCAVPTTCR-SANMLTNESA-N	461.558	5.195	30	50	JKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21	2597781	IVTCWMUBNSIKKA-UHFFFAOYSA-N	484.021	6.583	30	50	JKEA	
O=C1C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)c2ccccc21	2959445	KIRKTPYYYUYSAF-UHFFFAOYSA-N	473.790	6.522	30	50	JKEA	
COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1	6136562	NFWBJFLCEXMCQP-UHFFFAOYSA-N	470.981	6.924	30	50	JKEA	
Cc1cccc(Nc2nc(N/N=C/c3c[nH]nc3-c3ccc(F)cc3)nc(N3CCC(C)CC3)n2)c1C	8857246	YOGRWDHMKMYRDL-OKCVXOCRSA-N	499.598	5.444	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	9233496	ADYYUOJMLLDJHJ-PKNBQFBNSA-N	482.286	5.481	30	50	JKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2cc(-c3ccccc3)n[nH]2)cc1	12217142	VZLZKJGNPHQENH-UHFFFAOYSA-N	458.949	5.446	30	50	JKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(CC)cc2)C3)cc(Cl)c1O	16426724	HNOQQALMXJTCNH-IQGLISFBSA-N	496.003	5.541	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97994406	TUMODSDJKLJKEI-QGZVFWFLSA-N	468.878	5.545	30	50	JKEA	
O=C(N(Cc1ccccc1)Cc1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	108577082	ROZVMSODJFXHNI-IBGZPJMESA-N	471.319	5.410	30	50	JKEA	
CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1O	109411019	PTJOCPZZHYRTDY-HJHSVFMCSA-N	476.642	7.006	30	50	JKEA	
C[N+](C)=CC(C=[N+](C)C)=C1c2ccc(-c3ccccc3)n2[B-](F)(F)n2c1ccc2-c1ccccc1	198102073	IAUBFTNICNTOHE-UHFFFAOYSA-N	469.368	5.196	30	50	JKEA	
CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N	239338625	KVNCIODQLNZVJQ-VJGNERBWSA-N	493.950	5.550	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2784200	QKXASHWJTVUQQU-KMRXNPHXSA-N	486.011	6.806	30	50	JKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	2806033	IDGRTRSFAZCIQN-MZNJEOGPSA-N	499.654	5.120	30	50	JKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2OCC)cc1	4302806	FOKIZSORVGEGFT-OGLMXYFKSA-N	495.576	5.553	30	50	JKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1Cl	9108871	CUGZKDNLUVUMLK-MYUZEXMDSA-N	460.936	6.400	30	50	JKEA	
COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC(=O)c1ccc(OC)c(OC)c1	11867668	ODEBLACHFHERID-DHZHZOJOSA-N	452.890	5.481	30	50	JKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc3ccccc23)cc1OC	781104	LWVQULLXFUCDED-UKPGIYTDSA-N	476.576	6.837	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Br)cc1	844318	FRWBIXHXZYUUFA-OYHNWAKOSA-N	486.793	5.637	30	50	JKEA	
O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F	1768885	HIPLUHMGKUWARF-CYBMUJFWSA-N	481.393	5.331	30	50	JKEA	
CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@](C#N)(c1ccccc1)C2	2861693	VLKCTFXFFRTRFC-VWLOTQADSA-N	475.526	5.036	30	50	JKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@@H](C)c3ccccc3)n2)cc1	12383865	UYZPBBBCXZRWNN-HNNXBMFYSA-N	471.504	5.617	30	50	JKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1O	13568648	LKHZJYVLNMCAEB-DXPJPUQTSA-N	460.505	5.528	30	50	JKEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC	13568682	OACUZFPONIGWPH-PXNSSMCTSA-N	463.574	5.014	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	15836780	HGYDRODTXMLDGQ-QFIPXVFZSA-N	472.482	6.087	30	50	JKEA	
CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	35973786	YUTOJLSLIOJTMJ-BYKKXRHASA-N	489.612	5.797	30	50	JKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	100702089	PGTKLIMUKXMJKW-KRWDZBQOSA-N	497.876	5.834	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	1148906	MRUZRVBJEPZNKI-HFZDXXHNSA-N	455.579	5.950	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC	1429656	XYASTTIAYPOZBE-SFHVURJKSA-N	490.625	5.679	30	50	JKEA	
C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1	2386669	NVPUVWBDTWBFRF-DNHJVCTKSA-N	481.728	9.857	30	50	JKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	2770067	QKPMINYKQYRTLL-XMMPIXPASA-N	467.949	5.069	30	50	JKEA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Sc2ccccc2C#N)c1C	2838931	LTUGEPJIKAVUDW-UHFFFAOYSA-N	477.589	6.831	30	50	JKEA	
CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	2847073	HZCIUDLTRWXEGP-GOSISDBHSA-N	493.702	5.704	30	50	JKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2)cc1	8445135	HOLOEFBGAKBNJW-XJFCNFDWSA-N	480.608	6.786	30	50	JKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)c(Cl)c1	16383116	XQGNXCNTKJGAAO-SIJSFFJVSA-N	492.399	5.092	30	50	JKEA	
COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1	17180752	XNPFSDWVCMAYDX-NDEPHWFRSA-N	482.580	6.161	30	50	JKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	18120577	UGSMEWWJXHUCIG-QFIPXVFZSA-N	480.406	5.395	30	50	JKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97950705	CMDRWEUJNDHTDC-MRXNPFEDSA-N	454.851	5.155	30	50	JKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)cc1	666810	WMCWEIZXPFARRB-XMMPIXPASA-N	465.977	5.696	30	50	JKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	2881111	CHNGUGXUXZJFRW-SSOJOUAXSA-N	479.960	5.382	30	50	JKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1	4126057	TYETVIFCTVPFNN-DEOSSOPVSA-N	474.944	5.387	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1	9108961	XNDILDSXITXHRT-NRFANRHFSA-N	464.315	5.241	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	15836477	HUTNOZFOAWHPLZ-QHCPKHFHSA-N	468.519	6.257	30	50	JKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(F)cc2)CC1	20150033	BXSWBIGJKAAGKP-UHFFFAOYSA-N	455.581	5.472	30	50	JKEA	
CC[C@H]1CCc2c(sc(/N=C/c3cc(Br)ccc3OC)c2C(=O)NC2CC2)C1	20562848	YDGZENGENGFKPJ-ZGUVFNMESA-N	461.425	5.677	30	50	JKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1	634271	SAHYXKASBJHHLF-NRFANRHFSA-N	463.559	5.152	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1	781090	HVAVXJBBVSTSPM-WRONEBCDSA-N	454.570	6.462	30	50	JKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccs1	1069798	ATGFKGYKRXODJW-UHFFFAOYSA-N	458.918	5.596	30	50	JKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1	2784282	PAJSQDJOQZZVTF-XMMPIXPASA-N	479.960	5.416	30	50	JKEA	
Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1C#N	2802434	WJXAGPMFYQBHNW-UHFFFAOYSA-N	451.804	5.266	30	50	JKEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	2983404	RQOCFXNSHBSGAR-UHFFFAOYSA-N	493.647	5.522	30	50	JKEA	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1	9374208	UPAJZNFCZMYQMN-UMEWRJQLSA-N	455.510	5.195	30	50	JKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc(Br)c2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12	16034239	MIVSBIPIKKWISN-BDTNDASRSA-N	460.375	5.466	30	50	JKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1	627530	FNEVPCXYUMNICR-SANMLTNESA-N	475.585	5.441	30	50	JKEA	
C=CCN(c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)S(C)(=O)=O	2882075	JLSVWYRATTUEDI-UHFFFAOYSA-N	452.601	5.183	30	50	JKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067774	QGAXBNIKXDSXNP-CCLHPLFOSA-N	494.031	6.300	30	50	JKEA	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2	5296568	BVDWFQWBUUJGIF-HHHXNRCGSA-N	475.585	5.456	30	50	JKEA	
N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1SCC(=O)OCc1ccccc1	8809719	CSCGMOGHVFNTNM-UHFFFAOYSA-N	454.526	6.262	30	50	JKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	9861167	ICRWDSZFLZYPFY-JOCHJYFZSA-N	496.405	5.095	30	50	JKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013684	RYJSPVRGJMJERI-WXTAPIANSA-N	458.558	5.888	30	50	JKEA	
C=CCN1C(=O)/C(=C\c2cn(CCCOc3ccc(Cl)cc3)c3ccccc23)SC1=S	13898520	YYPDBKUXVVIJAY-PXLXIMEGSA-N	469.031	6.151	30	50	JKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	15837083	NLXGNPRVEMVKPW-HSZRJFAPSA-N	468.519	6.257	30	50	JKEA	
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC=O	22008846	VHFAMHWIQKTZMV-UHFFFAOYSA-N	454.545	6.926	30	50	JKEA	in-vitro
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2	27550794	SBARLWKQAMBIBA-NRFANRHFSA-N	470.635	6.160	30	50	JKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1	100167032	HHLQINDAWIHBOT-QNEJGDQOSA-N	481.721	9.259	30	50	JKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O	1857525218	FXBIRHRIYHYRSO-VMGZLYKRSA-N	460.536	6.471	30	50	JKEA	
CCOC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1	714202	PGFYKXPENSUFBJ-QHCPKHFHSA-N	496.991	5.010	30	50	JKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1OC	1429755	XVSGRMDUBCFXME-LJQANCHMSA-N	490.625	5.824	30	50	JKEA	
O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1	1800974	JQLCVWODCPHMBG-CQSZACIVSA-N	498.445	6.011	30	50	JKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2061485	KJOYDTXFNBVFHD-PWUYWRBVSA-N	498.022	6.488	30	50	JKEA	
Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	2890313	OZYHMECNYOJGQC-ZDUSSCGKSA-N	463.991	5.256	30	50	JKEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12	4016544	NAQJXLPSNGAHHM-PRUVNFMMSA-N	462.977	5.691	30	50	JKEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1	8385056	NNNVUAZDSDXJEY-SJVIFIHQSA-N	452.433	5.025	30	50	JKEA	
CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@@H](c3cccs3)C4)ccc21	16286209	RNACEWABAZNADP-HMILPKGGSA-N	496.632	6.411	30	50	JKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccs2)cc1	18096213	MYPHITKDWUVLHC-UZTOHYMASA-N	485.609	5.460	30	50	JKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS	95681883	URJIJZCEKHSLHA-UHFFFAOYSA-N	480.183	6.316	30	50	JKEA	in-vitro
CCCCCCCCCCCCCCCCCCN1c2ccccc2S(=O)c2ccccc21	100721308	ZBRJEVKSYFTTMW-UHFFFAOYSA-N	467.763	9.566	30	50	JKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1cccc(OCc2ccccc2)c1	244858495	VMEQAFBUZVPSGB-UHFFFAOYSA-N	455.370	6.002	30	50	JKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1202352	LOFTYZRHDQKATO-RXFWQSSRSA-N	472.541	5.442	30	50	JKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1	2543779	DCVFZGOXFYTINP-DHRITJCHSA-N	460.386	5.902	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@@H]2c1cccc(Cl)c1Cl	12402376	DOBJQNBKAQFDHM-MRXNPFEDSA-N	499.463	6.969	30	50	JKEA	
O=C(c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1	12428668	ZOPRLENJQDJCPI-UHFFFAOYSA-N	472.456	5.534	30	50	JKEA	
CN1CCc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c(C#N)c(-c3cccs3)c2C1	19852800	ZAWOZLAIRICOAC-UHFFFAOYSA-N	481.646	6.312	30	50	JKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857858	RHMGQKDHCDYNTO-ZFUCPZCZSA-N	499.654	5.304	30	50	JKEA	
CCCc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	20057808	LQFOFYAJMVIZLL-UHFFFAOYSA-N	485.635	6.223	30	50	JKEA	
CCCCCCCCCOc1ccc(/N=[N+](\O)c2ccc(OCCCCCCCCC)cc2)cc1	225409462	IAJXNTXYKGVVMR-UHFFFAOYSA-N	483.717	9.763	30	50	JKEA	
CC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)o2)cc1	253398680	CGCZPJKXEGVOKY-PMIGXTIBSA-N	466.445	5.799	30	50	JKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253499461	HJPRFXLYHWGFAI-IKQUTXGTSA-N	470.782	9.418	30	50	JKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]432)C1	257348228	CLDBIVHADHSZEF-PKVIBRGFSA-N	458.727	7.417	30	50	JKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	261492322	UEBDDJDCLTYODS-BYZBXKNNSA-N	486.737	6.150	30	50	JKEA	biogenic
COc1cc(Br)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	1198405	HROASXGMVJPDCZ-UHFFFAOYSA-N	489.406	5.867	30	50	JKEA	
COc1ccc(C(=O)/C=C/C2=C(c3cccs3)Oc3ccccc3[C@H]2c2ccc(C)cc2)cc1OC	1867323	XVSIGPXYKUATBW-LQYYTUKUSA-N	494.612	7.448	30	50	JKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(-c2ccccc2Cl)o1	2906615	SJQYXLKXOCIUFX-NDEPHWFRSA-N	453.969	8.063	30	50	JKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O	8430579	NOTYDSSHAUZOLV-JBEBIEQOSA-N	466.990	6.485	30	50	JKEA	
CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9014873	HJNQGBJJINYZNF-QFIPXVFZSA-N	476.872	5.234	30	50	JKEA	
C=CCn1c(CSc2nc(=O)c3c(C)c(C)sc3[nH]2)nnc1SC/C=C/c1ccccc1	17147120	AMPOXHBNJZMRAJ-DHZHZOJOSA-N	481.672	5.477	30	50	JKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(C)c3n2)cc1	98050387	KFMUWHLBBJQLHX-UHFFFAOYSA-N	479.620	7.763	30	50	JKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl	100694411	ZCSHABARAZGTJM-QGZVFWFLSA-N	482.861	5.234	30	50	JKEA	
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)ON1C(=O)CCC1=O	101445807	HKWLQDYVQCZTQP-UHFFFAOYSA-N	461.715	6.044	30	50	JKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(SC)cc3)CC(=O)O4)C2=O)c1OC	218021904	OYOSPODQHAJEKW-UUMRFZBWSA-N	474.534	5.483	30	50	JKEA	biogenic