smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	15799602	BRPACPJMUUNKFG-MHWRWJLKSA-N	475.320	2.832	10	50	JFCA	
CCN1CCN(Cc2cc(I)cc(I)c2O)CC1	23281436	KJYCAGHSTWBMCV-UHFFFAOYSA-N	472.108	2.739	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	759009	OJERANKFFHHMFL-LVSKKATPSA-N	453.589	2.926	10	50	JFCA	
COC(=O)[C@@H](Cc1ccc(O)c(/N=N/c2ccc(NC(=O)C(=O)O)cc2)c1)NC(=O)CCCCCN	23549988	CNGPPLKGJCWFLD-QLRFGTIISA-N	499.524	2.550	10	50	JFCA	
Nc1ccc2c(NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c3ccc(N)cc3nc2c1	22047723	YWYQMAHVCTUSQN-HFMPRLQTSA-N	493.637	2.806	10	50	JFCA	in-vitro
CN1CCN(c2ccc(CNC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1	65363139	DFJOWTMPWHZQFG-UHFFFAOYSA-N	477.030	2.806	10	50	JFCA	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O	245235413	JRTOHKDXBKZGGE-PUFAWVJESA-N	452.507	2.716	10	50	JFCA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O)CC2)cc1	19851700	UFCWPPOAMZJPEC-UHFFFAOYSA-N	456.318	2.569	10	50	JFCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1F	8417802	DUHZOBQPVSRPNO-UHFFFAOYSA-N	496.232	2.767	10	50	JFCA	
COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1	2237444	FNFBQNZSTHCMMI-XMHGGMMESA-N	450.472	2.924	10	50	JFCA	
CCOc1cccc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1O	15003020	OTRLYJDHJSHVCN-JOCHJYFZSA-N	464.570	2.963	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8397258	WWFMKJGFBZKTFQ-VOSMRYOYSA-N	463.559	2.570	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOCCOc1ccc(C)cc1	9310290	BJFVRQJYPKUTQK-UHFFFAOYSA-N	454.479	2.618	10	50	JFCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	33436754	DZYBFINTRWFMIL-GMYFBSLISA-N	499.662	2.525	10	50	JFCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCN1CCCC1=O	888104003	SQWQAPPPNMYRPH-UHFFFAOYSA-N	469.545	2.703	10	50	JFCA	
COc1cccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)C2=O)c1	22107431	PHJPJOJGCGPPCT-MLPAPPSSSA-N	494.241	2.680	10	50	JFCA	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	20461984	NPIXUMIRJLOTFD-UHFFFAOYSA-N	475.586	2.521	10	50	JFCA	
O=C1/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	32671065	NHIHECOYHPPHHY-KNTRCKAVSA-N	496.614	2.559	10	50	JFCA	
COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	2948352	HJRPQDUCRGBRJM-GHRIWEEISA-N	495.469	2.833	10	50	JFCA	
O=C(c1ccco1)c1coc2ccc(O)c(CN3CCCN(S(=O)(=O)N4CCCC4)CC3)c12	252488874	JAZFQFRYIJXAAM-UHFFFAOYSA-N	473.551	2.811	10	50	JFCA	
COc1ccc2c3c(n(Nc4ccc(S(N)(=O)=O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O	824519498	SPEACDWPCUUCBV-UHFFFAOYSA-N	477.498	2.753	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1O	1192554	XYYDLBDZJDBWKE-KPKJPENVSA-N	478.242	2.980	10	50	JFCA	
O=c1cc(-c2ccccc2)oc2c(CN3CCOCC3)c(O)c(CN3CCOCC3)c(O)c12	20113170	OYOUYDBIXNWYLU-UHFFFAOYSA-N	452.507	2.536	10	50	JFCA	biogenic
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cncc(-c4ccccc4F)c3)CC2)cc1	1875340489	DLTDGDFLNNRUCL-UHFFFAOYSA-N	498.580	2.778	10	50	JFCA	
CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1	8819627	ZYZZLRAPOYNURH-AQTBWJFISA-N	491.591	2.697	10	50	JFCA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1	9327366	ADBITXWTNSPMOT-CYVLTUHYSA-N	477.615	2.848	10	50	JFCA	
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(N2CCCC2)cc1	67604527	SZCXYVSZMBUMKH-IBGZPJMESA-N	456.612	2.714	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccs1	9524280	WMDWUDGQMXFQOS-ZPBCLNFZSA-N	453.589	2.926	10	50	JFCA	
COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1	20275071	XDVYCRXMFJWOBK-UHFFFAOYSA-N	460.493	2.833	10	50	JFCA	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253404280	HTDURUAQHHSCMY-QGZVFWFLSA-N	497.500	2.949	10	50	JFCA	biogenic
COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC	263586470	UTLKJKTZUICBMS-QGZVFWFLSA-N	499.516	2.972	10	50	JFCA	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NC[C@H]3CCCO3)nc12	8779048	QJRRZEPCNWGRGT-YSRDQRMMSA-N	486.619	2.974	10	50	JFCA	
O=C1/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	39729148	RJJWTGHOIQUPTF-NBVRZTHBSA-N	482.587	2.517	10	50	JFCA	
O=C(O)CN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S	19800026	KYXTYXJIYHKQAT-AANLELRNSA-N	472.591	2.547	10	50	JFCA	
COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C/NCCN2CCOCC2)cc1	100795460	IAJWDLURLKLQCX-KNTRCKAVSA-N	463.563	2.862	10	50	JFCA	
CCOc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O	245237405	ZDMUFUSVYQUKEI-PUFAWVJESA-N	484.574	2.813	10	50	JFCA	
CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)CC1	11990640	AUQUNUFCQWJFFS-SSZFMOIBSA-N	472.592	2.997	10	50	JFCA	
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(O)c(I)c1	1154570	SUAXUWZSJNVMLB-WUXMJOGZSA-N	452.179	2.802	10	50	JFCA	
CCCCCCc1cc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]32)c(O)cc1O	248196486	QESMCFWVHNUTFE-MLNNCEHLSA-N	496.516	2.822	10	50	JFCA	
CCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1O	23634818	PVPZWSGTGXZZCR-ZROIWOOFSA-N	450.232	2.857	10	50	JFCA	
CSc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C(=O)N1CCCC1	67613764	UOTDDWFRKOMKBL-UHFFFAOYSA-N	488.679	2.875	10	50	JFCA	
O=C1NC(=O)C(=Cc2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2)C(=O)N1	1234216	NXFYZUQOBKZWDY-UHFFFAOYSA-N	456.410	2.874	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	627778	QNPXYVAGRYRISI-RNHBDSLOSA-N	477.586	2.873	10	50	JFCA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)CC1	15799676	ZHNOAFZCOYUPEX-NBVRZTHBSA-N	493.607	2.596	10	50	JFCA	
O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9086607	XMKNWHXHNPQMSR-UHFFFAOYSA-N	476.510	2.735	10	50	JFCA	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccc(OC)cc1	2977137	WBWXMMNNRGXXIU-UHFFFAOYSA-N	454.479	2.986	10	50	JFCA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	22574808	UBRXIIOQHCTBBD-VVZNPABPSA-N	487.651	2.747	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1	2977971	FSZNYGHXTVAVLV-UHFFFAOYSA-N	460.870	2.955	10	50	JFCA	
COC(=O)C[C@H](c1cccnc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413760	VPPPQRIPLPXWDT-JOCHJYFZSA-N	479.533	2.766	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1cccc(OC)c1	1121047	AYSOIXUIWNYOSN-UHFFFAOYSA-N	489.278	2.825	10	50	JFCA	
COc1cccc(C[C@]2(C3CCN(Cc4cccc(OC)c4O)CC3)NC(=O)N(C)C2=O)c1	11995345	LMLNLTQFZBIOAI-RUZDIDTESA-N	453.539	2.785	10	50	JFCA	
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(CCO)CC2)c1O	20109631	YMQPWDNZCQDEKS-UHFFFAOYSA-N	462.550	2.725	10	50	JFCA	biogenic
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1O	13801762	HYIDQYJOTAAFIU-WUXMJOGZSA-N	482.205	2.811	10	50	JFCA	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253404277	HTDURUAQHHSCMY-KRWDZBQOSA-N	497.500	2.949	10	50	JFCA	biogenic
Cc1cccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)c1	661354	GZGHIWJLGLGUTO-UHFFFAOYSA-N	474.336	2.689	10	50	JFCA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(OCC)cc3)SC2=S)CC1	13424546	OGMXNBFTVGIMLP-OBGWFSINSA-N	477.608	2.977	10	50	JFCA	
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	2982665	JIYWTHJGPHKRQI-NTEUORMPSA-N	464.247	2.684	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCn4cccn4)c4ccccc34)[C@@H]21	1772501709	ZYANGWBYSOVMJA-RUZDIDTESA-N	454.534	2.801	10	50	JFCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)o3)C2=O)cc1	1203931	WDMASQHMUMOTOT-UKTHLTGXSA-N	452.204	2.949	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCNc4ncccn4)c4ccccc34)[C@@H]21	888090793	VGXHPHINGCTNDU-RUZDIDTESA-N	481.560	2.807	10	50	JFCA	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCC	1125512	PRMDARDDPOUARH-UHFFFAOYSA-N	458.252	2.522	10	50	JFCA	
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414297	SNMCUZAYTZZRPZ-QGZVFWFLSA-N	467.474	2.940	10	50	JFCA	
CCCN1CCCc2cc(CN3CCc4c(c(C(=O)NCCCN5CCOCC5)nn4C)C3)ccc21	14541533	JDXAXBGPDQHJKK-UHFFFAOYSA-N	494.684	2.593	10	50	JFCA	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(N4CCCCC4)cc3)cc2)CC1	67601879	LEXJPEFGRJEEFE-UHFFFAOYSA-N	470.639	2.684	10	50	JFCA	
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	13576696	ZHONIFGFYSAVJF-ATVHPVEESA-N	461.590	2.872	10	50	JFCA	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1O	16667843	GLUFOPBPKNOPQE-JYRVWZFOSA-N	450.232	2.857	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	1009486	QTKRDRHLJOQNED-CVGPFBNFSA-N	493.585	2.579	10	50	JFCA	
O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2	12218726	ZZJHMZXMOVRSHU-UHFFFAOYSA-N	476.600	2.977	10	50	JFCA	
O=C(NCCCn1ccnc1)c1cc(NCc2ccccc2O)cc(S(=O)(=O)N2CCCC2)c1	14748847	OEEZRTIJGOHXQY-UHFFFAOYSA-N	483.594	2.805	10	50	JFCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	20602118	VMOGDGXEMPTVII-ZBXXMNEPSA-N	499.596	2.864	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)CC2)cc1	916591	HUQATPVNRTZGRH-UHFFFAOYSA-N	453.564	2.963	10	50	JFCA	
O=C(C[C@H](c1ccsc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218325783	CROCKSWSSGZSOW-MRXNPFEDSA-N	451.504	2.754	10	50	JFCA	
COCCCN1C(=O)C(=Cc2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S	1849058671	XZFVTLGPHVYMIJ-CQSZACIVSA-N	460.581	2.523	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1cccs1	22478613	UDISLCJTMCWODQ-QDUHJBTASA-N	495.626	2.696	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	678376	BNZAMQSRZMBAQB-RNHBDSLOSA-N	477.586	2.873	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)CC2)cc1	1078592	IYWLCFTZDIZZFM-UHFFFAOYSA-N	496.427	2.881	10	50	JFCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	1830151	BITGIPHSUDVEGO-VXPUYCOJSA-N	483.571	2.898	10	50	JFCA	
O=C1/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	1474166	AVCQAKXEFWGMAJ-FOWTUZBSSA-N	454.533	2.526	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413767	HYBHPPGLKOVYFL-KRWDZBQOSA-N	469.490	2.925	10	50	JFCA	
CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S	33923301	RNTVAJVTYBBFMY-XOAFGZPJSA-N	457.625	2.754	10	50	JFCA	
CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)cc1	20996072	KLXORBDAWNCXPW-LJQANCHMSA-N	454.619	2.786	10	50	JFCA	
COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253414070	WJRGAJDCHPHTKM-SFHVURJKSA-N	481.501	2.982	10	50	JFCA	biogenic
COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1	12380455	BZPNHONULGUNLS-INIZCTEOSA-N	451.976	2.852	10	50	JFCA	
CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)c1O	200547224	ACQRHQVLZZKMIW-IBGZPJMESA-N	465.550	2.888	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)CC2)cc1	916573	HMCJIAPZKZMZNX-UHFFFAOYSA-N	471.501	2.829	10	50	JFCA	
O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	2688682	ZSJSANVUFQOECW-WBOGTDJTSA-N	465.359	2.680	10	50	JFCA	
COc1cccc(/C=C2\SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	12731765	GZEPOWBMLBBVCS-YBEGLDIGSA-N	464.546	2.910	10	50	JFCA	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br	2305901	HDESQNAREBKWLU-NTUHNPAUSA-N	463.215	2.718	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOCCOc1ccc(C)cc1	9280156	QPOQISPFOQVJEU-UHFFFAOYSA-N	470.547	2.782	10	50	JFCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H](C(C)=O)N21	245255877	MEEGLZQSUOWDJS-XYEHWOGUSA-N	463.446	2.591	10	50	JFCA	
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414599	XXLZJNAONMJOEM-KRWDZBQOSA-N	499.516	2.934	10	50	JFCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H](C(C)=O)N21	245255879	MEEGLZQSUOWDJS-YCZSINBZSA-N	463.446	2.591	10	50	JFCA	
CN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O	2883856	GLXAOLSTAUCTFM-RIYZIHGNSA-N	459.252	2.818	10	50	JFCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1	1079836	WLRBGLWZFMGERU-GOSISDBHSA-N	461.559	2.584	10	50	JFCA	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(=O)Nc1ccccc1OC	1161869	OQSJIKYUHDGTPC-UHFFFAOYSA-N	467.478	2.545	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8397259	WWFMKJGFBZKTFQ-FGGAIWKESA-N	463.559	2.570	10	50	JFCA	
CCCN1CCCc2cc(CN3CCc4nnc(CCNC(=O)C5CCOCC5)n4CC3)ccc21	23338894	KXLPPKFWECMZAS-UHFFFAOYSA-N	480.657	2.584	10	50	JFCA	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)c1O	245234780	DYWHLHUDZWTYTM-PTDBIEIZSA-N	464.396	2.713	10	50	JFCA	
COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(N4CCCC4)cc2)CC3)o1	11790795	ZTWFQDGNHHQTLP-UHFFFAOYSA-N	464.570	2.606	10	50	JFCA	
CCN1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)CC1	1772501500	WOJGQDZTLNGTSQ-AREMUKBSSA-N	457.578	2.952	10	50	JFCA	
CCCCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S	2348602	SHWVMMTXZZENGT-ICFOKQHNSA-N	457.625	2.838	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	9310210	VGIIEOXCXGKTHS-FQWPPLDYSA-N	477.586	2.873	10	50	JFCA	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	22135408	GPXLEJYNCOVYOC-OQLLNIDSSA-N	489.278	2.676	10	50	JFCA	
COc1ccc(N2CCN(c3nc(-c4cnc(N5CCCCC5)nc4C)cc(=O)[nH]3)CC2)cc1	35655396	LJVPQFAUGWCCFS-UHFFFAOYSA-N	461.570	2.861	10	50	JFCA	
Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccccc3O)C2)n1	11881572	FNCHSYAWOLRCHC-RTWAWAEBSA-N	455.628	2.698	10	50	JFCA	
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414296	SNMCUZAYTZZRPZ-KRWDZBQOSA-N	467.474	2.940	10	50	JFCA	
Oc1c(I)cc(I)cc1CN1CCC(O)CC1	205258565	STGNZBFMQZOSET-UHFFFAOYSA-N	459.065	2.558	10	50	JFCA	
CCCN1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S	1282688	MVLQQEMHFBSCII-VKAVYKQESA-N	457.625	2.756	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	9334996	OFYYIWLNOYWOBK-ONWJRXSLSA-N	488.635	2.854	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	12465721	NNRPWAJCAQHJGM-CNSVBDKNSA-N	451.548	2.766	10	50	JFCA	
O=C1/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	2332661	ZHYDIPJMHPIXIQ-SDXDJHTJSA-N	466.588	2.933	10	50	JFCA	
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	15821493	RZRITOFOVQURNA-GXDHUFHOSA-N	462.325	2.710	10	50	JFCA	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(C)C3=O)CC2)cc1	1150602	IMVSJSGQTSGADH-CYVLTUHYSA-N	493.614	2.861	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585744	LYWUGAFJRITMGJ-IBGZPJMESA-N	483.517	2.712	10	50	JFCA	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O)CC2)cc1	19853550	PSWCJXAGWPWJQD-UHFFFAOYSA-N	468.373	2.620	10	50	JFCA	
COCCN1C(=O)/C(=C\c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S	33384221	FQMUANJHKBTOAX-WOJGMQOQSA-N	496.570	2.883	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCN(C)CC3)nc12	1464569	LCHHYTJFNVHYOQ-AQTBWJFISA-N	481.603	2.749	10	50	JFCA	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)o3)C2=O)ccc1Br	1212039	NQAAXGMUSQMUBJ-RVDMUPIBSA-N	460.284	2.854	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC	6354120	ALOLBYQZCLXGCL-QFVBLGFASA-N	477.586	2.873	10	50	JFCA	
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253413036	SUVXLQBZBDCRPQ-QGZVFWFLSA-N	467.474	2.940	10	50	JFCA	biogenic
O=C(C[C@@H](c1ccc(F)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218325683	FTEXRCPJDUXTRD-SFHVURJKSA-N	463.465	2.831	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S	2286325	XZFVTLGPHVYMIJ-IZCBMXNHSA-N	460.581	2.523	10	50	JFCA	
CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1	1162143	FSJSUQLXYIMYSJ-GDNBJRDFSA-N	456.351	2.900	10	50	JFCA	
COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253408101	KKNRLJGWUDKEMO-LJQANCHMSA-N	481.501	2.998	10	50	JFCA	biogenic
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1	1135535	BIKZKMUULMDJBS-QNGOZBTKSA-N	467.547	2.679	10	50	JFCA	
COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N=C2O)cc1OC	1202222	VFSCCWMHTNHJLR-MHWRWJLKSA-N	456.476	2.927	10	50	JFCA	
Cc1cc(C(=O)COC(=O)Cn2cc(S(N)(=O)=O)cn2)c(C)n1-c1ccc(Cl)c(Cl)c1	748428324	LEJFFKQFCPBTGL-UHFFFAOYSA-N	485.349	2.671	10	50	JFCA	
CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1Cl	6244740	LEBVGLVJQGNVFV-WJFQHQKPSA-N	452.823	2.860	10	50	JFCA	
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCCCN2CCOCC2)cc1	13165847	CCHBVEHYBWQHJJ-XLNRJJMWSA-N	465.510	2.550	10	50	JFCA	
Cc1cc(/C=C2/C(=O)N(C)C(=S)N=C2O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	16266309	ABIUSKFCSDNRBO-GZTJUZNOSA-N	469.523	2.936	10	50	JFCA	
CCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)c4ccc(COC)o4)n3CC2)cc1	23339436	HARKBTOAAMKZAF-UHFFFAOYSA-N	466.586	2.852	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	1752441	VXNVIYWHDFWBRP-ZKMNFCBKSA-N	474.608	2.832	10	50	JFCA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1	12436418	BZUDTAGDIIMWRP-JZJYNLBNSA-N	491.642	2.890	10	50	JFCA	
CCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	20082449	JNNNAKJSALXHHV-SDXDJHTJSA-N	487.651	2.748	10	50	JFCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@@H](C(C)=O)N21	227131529	MEEGLZQSUOWDJS-KDXIVRHGSA-N	463.446	2.591	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	678379	BNZAMQSRZMBAQB-FQWPPLDYSA-N	477.586	2.873	10	50	JFCA	
O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	3640302	WYRWIZUSWGLKCX-ZCXUNETKSA-N	487.946	2.981	10	50	JFCA	
COCCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C(C(=O)OC)=C1C	8383751	LIUCEIGQGBWWAP-XDHOZWIPSA-N	494.953	2.731	10	50	JFCA	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	72441319	FTUGEXVDZAZMSR-UHFFFAOYSA-N	478.014	2.894	10	50	JFCA	
COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(N4CCCC4)cc2)CC3)cc1	12247942	ARDZQBIRGITTDB-UHFFFAOYSA-N	474.609	2.918	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	651088	YMFZCZGUBKJPEX-YJADQXIJSA-N	493.633	2.698	10	50	JFCA	
COc1cc(Br)c(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC	22146557	IDBWCJRPTYRRIH-NVNXTCNLSA-N	480.340	2.920	10	50	JFCA	
COCCCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	6444605	PBJBZNRDNAXYRH-NBVRZTHBSA-N	498.634	2.939	10	50	JFCA	
CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)c1O	200547254	ACQRHQVLZZKMIW-LJQANCHMSA-N	465.550	2.888	10	50	JFCA	
COc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2OC)cc1	6245432	NOGIFVXXSSJRGS-AZCZGVSUSA-N	472.504	2.720	10	50	JFCA	
O=Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1	257347270	BXGFPMHXFNPUKK-UHFFFAOYSA-N	452.422	2.972	10	50	JFCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1	1079835	WLRBGLWZFMGERU-SFHVURJKSA-N	461.559	2.584	10	50	JFCA	
Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](C)(C(=O)O)N[C@H]3c2cc(Br)ccc2O)c1	248109463	MSTLQCTUYIPCSA-GRXQJBFDSA-N	459.296	2.757	10	50	JFCA	
COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414126	OMJYYIFFQSCUJK-LJQANCHMSA-N	481.501	2.998	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414125	OMJYYIFFQSCUJK-IBGZPJMESA-N	481.501	2.998	10	50	JFCA	
COCc1ccc(C(=O)NCc2nnc3n2CCN(C/C=C/c2ccc(N(C)C)cc2)CC3)o1	12209921	MLBIBHDKINDCKL-SNAWJCMRSA-N	464.570	2.585	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cccs1	22478609	UDISLCJTMCWODQ-GFCAVMEOSA-N	495.626	2.696	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	627784	QNPXYVAGRYRISI-FQWPPLDYSA-N	477.586	2.873	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCc4cnc[nH]4)c4ccccc34)[C@H]21	1775965356	HIZBYVHQIZMSOK-VWLOTQADSA-N	454.534	2.870	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(O)cc1	680180	ZUOXHKLDOULEEN-PZHBDVNGSA-N	463.559	2.570	10	50	JFCA	
CN(C)CCN(C)Cc1cc(I)cc(I)c1O	23281117	CYMQTSYGQASNEA-UHFFFAOYSA-N	460.097	2.595	10	50	JFCA	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	13590078	GENOXLNJRSMFSK-SFQUDFHCSA-N	477.589	2.573	10	50	JFCA	
CN(C)c1ccc(/C=C/CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1	14536083	WBSVRZTXWIOYEU-RMKNXTFCSA-N	489.620	2.593	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1	1112079	ULPOZSVRKMNEKA-UHFFFAOYSA-N	488.294	2.615	10	50	JFCA	
COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H](C(C)=O)N21	245255876	MEEGLZQSUOWDJS-MNAPGUCWSA-N	463.446	2.591	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CCNC(=O)N3CCc4c([nH]c5ccccc45)C3)CC2)cc1	12297098	OORPALJYNXQOGA-UHFFFAOYSA-N	461.566	2.983	10	50	JFCA	biogenic
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O	15837464	JCZPMAKEBAWKKB-NTUHNPAUSA-N	494.241	2.768	10	50	JFCA	
Cn1cnnc1Sc1ccc(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)cc1[N+](=O)[O-]	2325776621	CIHVLDIVEYNNEV-UHFFFAOYSA-N	495.565	2.506	10	50	JFCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCn1ccnc1	888103957	OBQOABYVTRPUMT-UHFFFAOYSA-N	452.518	2.977	10	50	JFCA	
CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1[N+](=O)[O-]	16115963	WLORYGWROJLUQL-LDADJPATSA-N	457.512	2.895	10	50	JFCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1	1299869	OQJNOIUWPGXJCQ-LGMDPLHJSA-N	457.625	2.694	10	50	JFCA	
CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	6549673	AMRCHQSZZXWZBI-UHFFFAOYSA-N	454.365	2.717	10	50	JFCA	
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253413035	SUVXLQBZBDCRPQ-KRWDZBQOSA-N	467.474	2.940	10	50	JFCA	biogenic
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3/SC(=S)N(C)C3=O)CC2)cc1	33313739	IMVSJSGQTSGADH-XDJHFCHBSA-N	493.614	2.861	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCCC3)nc12	1084358	HMIOXQIWFLOCPU-ZKMNFCBKSA-N	456.593	2.983	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413726	GOOVOPWIOMULNZ-KRWDZBQOSA-N	469.490	2.925	10	50	JFCA	
CCN(CC)S(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)c1	6470135	GUFMWWZNUQVABZ-JXAWBTAJSA-N	456.524	2.604	10	50	JFCA	
COc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O	12190244	RFHAFSYRXRUACW-HXUWFJFHSA-N	464.570	2.963	10	50	JFCA	
COc1ccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c(O)c1	19848453	DSXDMYNUDKFAFR-PDFGSZSQSA-N	452.507	2.716	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413358	BGFWWXKROVBBBU-IBGZPJMESA-N	483.517	2.712	10	50	JFCA	
Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1	2977396	IKDSSLINEUTBGG-UHFFFAOYSA-N	455.275	2.819	10	50	JFCA	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	2333354	SCQLAJODUUOJMV-RIYZIHGNSA-N	475.251	2.588	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)CC2)cc1	916495	WADHWPNBOFAPOX-UHFFFAOYSA-N	451.976	2.772	10	50	JFCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1	1167048	RXMAZRNWTGDQCJ-BOPFTXTBSA-N	468.560	2.834	10	50	JFCA	
CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	245237202	XVLZDGWUSHUVAJ-OPOADAIRSA-N	459.296	2.838	10	50	JFCA	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OC(C)C	1153033	NWTDAHYSCCKMPL-UHFFFAOYSA-N	474.320	2.686	10	50	JFCA	
O=C(O)CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S	2349517	MFJJRJNEMHEZFX-UVTDQMKNSA-N	456.505	2.576	10	50	JFCA	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)c1	30865687	IUQPPOSEKCXTRF-UHFFFAOYSA-N	471.623	2.690	10	50	JFCA	
O=C(NCc1ccc(F)cc1O)C(=O)Nc1cc(Br)cnc1OCC(F)(F)F	1875322953	PQVMDESESCOWDR-UHFFFAOYSA-N	466.185	2.885	10	50	JFCA	
C[C@H]1CN(c2ccc(CNC(=O)c3cccc(-n4nc(O)ccc4=O)c3)cc2F)C[C@H](C)O1	2325727893	BPZBLYMARSIJOI-HOTGVXAUSA-N	452.486	2.621	10	50	JFCA	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O	257347802	VCCBSXQXECFSJO-UHFFFAOYSA-N	468.425	2.945	10	50	JFCA	
COc1ccc(O)c(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1	14981426	VXLWCSBGZLYENO-OAQYLSRUSA-N	464.570	2.963	10	50	JFCA	
COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC	263586469	UTLKJKTZUICBMS-KRWDZBQOSA-N	499.516	2.972	10	50	JFCA	biogenic
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCCC3)nc12	33248139	HMIOXQIWFLOCPU-YSKWHIJTSA-N	456.593	2.983	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC	6354108	ALOLBYQZCLXGCL-JDCXBEBJSA-N	477.586	2.873	10	50	JFCA	
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1	9233712	AQTAVZBCCFNJLS-PTGBLXJZSA-N	492.601	2.908	10	50	JFCA	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(O)c(OC)c3)C2=O)cc1	22107388	VDDYDPWBSJXVCS-NTUHNPAUSA-N	494.241	2.680	10	50	JFCA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	8858074	TWUPHIYZQBUJMK-MCRQTXEHSA-N	499.662	2.525	10	50	JFCA	
COc1ccc(N2CCN(C(=O)C[C@@]3(c4ccc(OC)cc4)CC(=O)N(C4CC4)C3=O)CC2)cc1	14880542	VEJHWHDNSZCAAO-MHZLTWQESA-N	477.561	2.602	10	50	JFCA	
COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccccc3O)CC2)C1=O	14982743	ZFDSKYPPYFITMC-RUZDIDTESA-N	455.530	2.923	10	50	JFCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC	1202061	MCHSOVCVTZLRGA-LDADJPATSA-N	484.530	2.867	10	50	JFCA	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1	1158180	IPBKXPMPOHCJOL-UHFFFAOYSA-N	461.559	2.584	10	50	JFCA	
C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2	12248087	NLOVSNWSKXRESJ-LJQANCHMSA-N	452.603	2.540	10	50	JFCA	
COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(F)c3)[nH]c3c2c(=O)[nH]c(=O)n3C)c1O	12372145	OGQHOGRMHSZXRR-UHFFFAOYSA-N	459.455	2.899	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@H](c4ccc(Cl)cc4)C4=C3COC4=O)CC2)cc1	169757903	LMJSLCPGAZNKLX-HSZRJFAPSA-N	496.951	2.575	10	50	JFCA	
COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253414069	WJRGAJDCHPHTKM-GOSISDBHSA-N	481.501	2.982	10	50	JFCA	biogenic
Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4O)N[C@@](C)(C(=O)O)[C@@H]3C2=O)c1	19848443	MSTLQCTUYIPCSA-NWZZKEMCSA-N	459.296	2.757	10	50	JFCA	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1	1158857	XVLIGUADTDPKLD-UHFFFAOYSA-N	457.596	2.753	10	50	JFCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCc2nc[nH]c2C1	888103838	CTIFQYCDFUNOQM-UHFFFAOYSA-N	450.502	2.882	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)CC2)cc1	1150259	ZSOUIIZWPBMWTR-UHFFFAOYSA-N	451.976	2.772	10	50	JFCA	
CCN(CC)c1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c(O)c1	245255674	KKLLQPHSPKYEEH-HSGJQSDISA-N	451.523	2.527	10	50	JFCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	20602117	VMOGDGXEMPTVII-JRXNCPAPSA-N	499.596	2.864	10	50	JFCA	
CCOc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)ccc1OCC(=O)O	16246951	HVQJIKMAXRGLIP-DHDCSXOGSA-N	455.379	2.964	10	50	JFCA	
COC(=O)C1=C(C(=O)OC)C2(O[C@@H]1c1ccc(Br)cc1)C(=O)c1ccccc1C2=O	4008832	OZRLAYAZXUTWPD-QGZVFWFLSA-N	471.259	2.981	10	50	JFCA	
COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253409836	MNANTNRZPDVVBR-QGZVFWFLSA-N	469.490	2.925	10	50	JFCA	biogenic
COCCCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S	13403763	XZFVTLGPHVYMIJ-RGHBXIHOSA-N	460.581	2.523	10	50	JFCA	
COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1	2878869	HTXVNXQQRNJKBM-XYOKQWHBSA-N	454.245	2.724	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1	680182	ZUOXHKLDOULEEN-FBHQFGEZSA-N	463.559	2.570	10	50	JFCA	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3Cl)CC2)cc1	12382660	TVJXISNIWMQJEA-UHFFFAOYSA-N	482.002	2.763	10	50	JFCA	
CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	65365815	BBKZKDFRIPHFJZ-JOCHJYFZSA-N	477.030	2.561	10	50	JFCA	
CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)cc1	20996074	KLXORBDAWNCXPW-IBGZPJMESA-N	454.619	2.786	10	50	JFCA	
O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)NCc1ccco1	883610	JLDOSNNAMYGDBW-JAIQZWGSSA-N	472.457	2.806	10	50	JFCA	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413773	IDVXIOLJCVQBKB-KRWDZBQOSA-N	497.500	2.949	10	50	JFCA	
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O	14436185	WVRDOLPMKOCJRJ-DENIHFKCSA-N	472.402	2.536	10	50	JFCA	endogenous,in-man
CCOc1cccc(CN2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)c1O	19837107	NSCYSLWYNXFUCF-UHFFFAOYSA-N	457.481	2.649	10	50	JFCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1nnc2ccccn12	888103982	QLPQTFFEMKDZPS-UHFFFAOYSA-N	489.539	2.976	10	50	JFCA	
C[C@H]1CN(c2ccc(CNC(=O)c3cccc(-n4nc(O)ccc4=O)c3)cc2F)C[C@@H](C)O1	2325727895	BPZBLYMARSIJOI-IYBDPMFKSA-N	452.486	2.621	10	50	JFCA	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)c(O)c12	59032870	NQGIFVWQIYLXKQ-VHEBQXMUSA-N	484.424	2.650	10	50	JFCA	in-vitro
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)[C@@H]1OC(C)=O	254288760	VSDDSBSJVSEXOW-BIGMCNFVSA-N	496.468	2.990	10	50	JFCA	
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)c1	15227189	XKCXKEBZTDNOFH-HNENSFHCSA-N	467.528	2.636	10	50	JFCA	
CN1C(=O)/C(=C\c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S	32671009	RQMTXSXLCCHJBO-NBVRZTHBSA-N	481.578	2.991	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)CC2)cc1	2874761	ZMRBTRVSHWCPFE-UHFFFAOYSA-N	455.939	2.603	10	50	JFCA	
Cc1cc(Br)c(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1C	220982177	HJMKJFYOUVIIFX-UHFFFAOYSA-N	488.363	2.998	10	50	JFCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S	1902030	GAIMZGSTKIYWBN-HNENSFHCSA-N	453.545	2.890	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	8779051	VXNVIYWHDFWBRP-UHVIJJLKSA-N	474.608	2.832	10	50	JFCA	
COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413884	LYTGFZVKJPMHHT-SFHVURJKSA-N	455.511	2.989	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	2388403	OFYYIWLNOYWOBK-YSRDQRMMSA-N	488.635	2.854	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NC[C@H]3CCCO3)nc12	8779047	QJRRZEPCNWGRGT-FYTVOTPPSA-N	486.619	2.974	10	50	JFCA	
Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1	12039480	LYQVRTGTDCJOAT-HUUCEWRRSA-N	466.654	2.622	10	50	JFCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O	15659256	IUCHPHLBDGELLD-QPEQYQDCSA-N	478.242	2.980	10	50	JFCA	
CCN1/C(=c2/s/c(=C3\SC(=S)N(N)C3=O)n(-c3ccccc3)c2=O)C=Cc2cc(C)ccc21	100561083	SOJUMMQWTDHPJW-BMUZNATDSA-N	492.651	2.711	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CCN(C)CC3)nc12	1462105	LZXFJRNGYHBWAP-ATVHPVEESA-N	457.625	2.612	10	50	JFCA	
COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)N=C1O	1092677	CQSYKKLEEVTUHC-WOJGMQOQSA-N	465.462	2.763	10	50	JFCA	
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C(=O)NC2=S)cc1	2888099	YEOPHBVXXPHSLC-RIYZIHGNSA-N	491.319	2.752	10	50	JFCA	
CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)s1	1767152	IEHHDBRSIMPCEF-JYRVWZFOSA-N	480.593	2.966	10	50	JFCA	
COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3cc(OC)ccc3O)CC2)C1=O	11968029	RNQZUHDPBGYGFP-SANMLTNESA-N	485.556	2.932	10	50	JFCA	
CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1=O	15005835	CTLAKZCVFFBVEC-UHFFFAOYSA-N	488.588	2.812	10	50	JFCA	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3OC)SC2=S)CC1	15885103	ITHKVEOXNQDUJR-SAPNQHFASA-N	463.581	2.587	10	50	JFCA	
CC(=O)O[C@@H]1[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	229862488	VSDDSBSJVSEXOW-URBBEOKESA-N	496.468	2.990	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCN4CCOCC4)c4ccccc34)[C@H]21	1775972378	YLCJBAUECYHFNJ-MHZLTWQESA-N	487.604	2.627	10	50	JFCA	
Cc1nonc1CN(C)C(=O)c1cc(NCc2ccccc2O)cc(S(=O)(=O)NC(C)C)c1	14755889	XUPLBZVMQJRDEB-UHFFFAOYSA-N	473.555	2.655	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1O	15659224	OIIIHWPVBUHYFU-KPKJPENVSA-N	464.215	2.672	10	50	JFCA	
O=C1/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	1167584	OKPQOTQPLVHEDS-MNDPQUGUSA-N	478.599	2.975	10	50	JFCA	
CCN(CC)CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1	8856512	FNSMHQKIZBSHDH-PYCFMQQDSA-N	478.549	2.802	10	50	JFCA	
COC(=O)C[C@H](c1ccncc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253414974	ZGOJDGDMIMUZDZ-JOCHJYFZSA-N	479.533	2.766	10	50	JFCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)N(CCO)c3ccccc3)C2=O)cc(OC)c1OC	3865158	DLQCWRBOOKFQRE-CPNJWEJPSA-N	488.587	2.939	10	50	JFCA	
COc1ccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c(O)c1	248156599	DSXDMYNUDKFAFR-HSGJQSDISA-N	452.507	2.716	10	50	JFCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1C	1177712	JFBGNNVOMMRLNJ-UHFFFAOYSA-N	492.269	2.937	10	50	JFCA	
COc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc(Br)c1O	1121603	IBQCSZKQOZKAGC-TZZQWBKVSA-N	464.384	2.552	10	50	JFCA	
CCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	9311005	XUGGENRDBKMRDU-VBKFSLOCSA-N	454.581	2.923	10	50	JFCA	
O=C1/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1	25582134	UVDVRCWPQHXQLE-RAJOGRCSSA-N	470.597	2.992	10	50	JFCA	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	15799876	HJYHBFGYSZVDOY-OVCLIPMQSA-N	489.278	2.676	10	50	JFCA	
Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4O)N[C@](C)(C(=O)O)[C@@H]3C2=O)c1	230005278	MSTLQCTUYIPCSA-IAGYGMIVSA-N	459.296	2.757	10	50	JFCA	
COCCCN1C(=O)C(=Cc2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S	1849058670	XZFVTLGPHVYMIJ-AWEZNQCLSA-N	460.581	2.523	10	50	JFCA	
CN1CCC(NCc2cc(I)cc(I)c2O)CC1	253401024	PVRCXOUBDWVGGZ-UHFFFAOYSA-N	472.108	2.785	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	978835	FYHVLIOHMZQAMS-QCHPHUCNSA-N	491.569	2.593	10	50	JFCA	
CCN1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1	1775972303	WOJGQDZTLNGTSQ-SANMLTNESA-N	457.578	2.952	10	50	JFCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	8834791	DZYBFINTRWFMIL-SQFNAUOLSA-N	499.662	2.525	10	50	JFCA	
O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1	1151549	IUOWWDZASBZQDH-YHARCJFQSA-N	450.454	2.609	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1O	22135425	ZZQMUMWNGHMRIN-LFYBBSHMSA-N	478.280	2.903	10	50	JFCA	
COc1ccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(O)c1	169693142	DSXDMYNUDKFAFR-VWEIPLKFSA-N	452.507	2.716	10	50	JFCA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	8858073	TWUPHIYZQBUJMK-NFBGKYEXSA-N	499.662	2.525	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCc4cnc[nH]4)c4ccccc34)[C@@H]21	1775942389	HIZBYVHQIZMSOK-RUZDIDTESA-N	454.534	2.870	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	8951182	QNPXYVAGRYRISI-QFVBLGFASA-N	477.586	2.873	10	50	JFCA	
COc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1	9934601	NOUNNLJEZHINGQ-UHFFFAOYSA-N	456.318	2.877	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCCN4CCOCC4)c4ccccc34)[C@H]21	1775972029	SXIQQBRDYFXWHJ-MHZLTWQESA-N	487.604	2.627	10	50	JFCA	
COc1ccc(CN2C(=O)/C(=C/c3c(N4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1	2304391	SERQEZXFFZNOQD-RGEXLXHISA-N	494.598	2.941	10	50	JFCA	
CN(C)c1ccc(/C=C2/SC(=O)N(CCNC3=NS(=O)(=O)c4ccccc43)C2=O)cc1	1067473	NKRZBFUIJCHANP-GHRIWEEISA-N	456.549	2.528	10	50	JFCA	aggregator
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCn4cccn4)c4ccccc34)[C@H]21	1775972430	ZYANGWBYSOVMJA-VWLOTQADSA-N	454.534	2.801	10	50	JFCA	
COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O	12946527	BKDBHYLOOFRUKG-QXPQOBGOSA-N	460.581	2.523	10	50	JFCA	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)c(Br)c1	16193643	VGDXUGWPEKWSBP-GHRIWEEISA-N	485.338	2.860	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(NCCO)nc12	2331495	JUIDPSDRVIPQQJ-ZDLGFXPLSA-N	496.570	2.537	10	50	JFCA	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	13893699	ANEANTYYTKRWTH-UHFFFAOYSA-N	469.450	2.885	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	2056106	YWPFESBYZCDXLL-WLJFKGHSSA-N	492.557	2.773	10	50	JFCA	
COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccccc3O)CC2)C1=O	14982741	ZFDSKYPPYFITMC-VWLOTQADSA-N	455.530	2.923	10	50	JFCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	33436753	DZYBFINTRWFMIL-WFVLPUPGSA-N	499.662	2.525	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	978833	FYHVLIOHMZQAMS-VZIOXZNFSA-N	491.569	2.593	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)CC2)cc1	2993058	PTSOAYNFPYLFFG-UHFFFAOYSA-N	451.976	2.772	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	714379	MMMHMMNNLYCOIB-FQWPPLDYSA-N	477.586	2.873	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)O	2333323	YXFKWUIOHHHAPY-RIYZIHGNSA-N	475.251	2.588	10	50	JFCA	
COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414377	UOOGXCQQFSXHHU-SFHVURJKSA-N	481.501	2.982	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CCNC(=O)c3cc4cc(OC)ccc4n3C)CC2)cc1	13729348	IGTXQINWNYRIRE-UHFFFAOYSA-N	450.539	2.664	10	50	JFCA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NCCN1CCN(C(=S)Nc2ccccc2)CC1	20841777	LZDJXORTPHQMRH-XLNRJJMWSA-N	493.593	2.805	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(NCCOCCO)nc12	32670960	BBZJDALSRIMYDD-XMHGGMMESA-N	496.614	2.825	10	50	JFCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1O	15837100	BVCZQKFHKHPJCJ-POHAHGRESA-N	482.205	2.811	10	50	JFCA	
O=C(C[C@@H](c1ccc2nccnc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218142781	OTTDJKIVHNSACF-SFHVURJKSA-N	497.511	2.635	10	50	JFCA	
CCOc1cccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c1O	20598484	XPHGGMAWIPWHEI-SFHVURJKSA-N	465.554	2.697	10	50	JFCA	
COC(=O)[C@H](Cc1ccc(O)c(/N=N/c2ccc(NC(=O)C(=O)O)cc2)c1)NC(=O)CCCCCN	23549989	CNGPPLKGJCWFLD-SNBKPDPGSA-N	499.524	2.550	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(NCCO)nc12	2988544	FHOWYYQXSMPRBQ-NBVRZTHBSA-N	466.588	2.851	10	50	JFCA	
COc1cccc(C[C@@]2(C3CCN(Cc4cccc(OC)c4O)CC3)NC(=O)N(C)C2=O)c1	11995344	LMLNLTQFZBIOAI-VWLOTQADSA-N	453.539	2.785	10	50	JFCA	
COc1ccc(CCN2C(=O)/C(=C\c3c(NCCO)nc4c(C)cccn4c3=O)SC2=S)cc1	2362853	GEIXPUBJSSHQSK-XMHGGMMESA-N	496.614	2.860	10	50	JFCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1	8742765	GRBAHWNOQNNYMJ-JXAWBTAJSA-N	481.603	2.831	10	50	JFCA	
COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414374	UOOGXCQQFSXHHU-GOSISDBHSA-N	481.501	2.982	10	50	JFCA	
O=C1/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	12946383	NODOEXYPHIJORH-NBVRZTHBSA-N	464.572	2.933	10	50	JFCA	
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413359	BGFWWXKROVBBBU-LJQANCHMSA-N	483.517	2.712	10	50	JFCA	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)cc1	1184668	LEYJSMJAAZEKNK-RIYZIHGNSA-N	489.278	2.919	10	50	JFCA	
COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)nc(OC)n3)CC2)cc1	4058406	CHWCRJKZMXSFAV-UHFFFAOYSA-N	480.569	2.887	10	50	JFCA	
CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	245237205	XVLZDGWUSHUVAJ-WOYCLPQFSA-N	459.296	2.838	10	50	JFCA	
COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O	14532120	WHFCIPKJKYGJNR-UHFFFAOYSA-N	453.539	2.846	10	50	JFCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)CC1	1103746	IWELBDUTRDYPIS-LGMDPLHJSA-N	457.625	2.754	10	50	JFCA	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	72437240	AODAMXPYHVAERZ-UHFFFAOYSA-N	475.586	2.521	10	50	JFCA	
O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1cccc(Cl)c1	1151984	AFCYTWITGLHJPI-VXPUYCOJSA-N	482.949	2.998	10	50	JFCA	
COc1ccccc1N1C(=O)/C(=C\NC2CCN(Cc3ccccc3)CC2)C(=O)NC1=S	19608131	TZWPQWXNNSTYNL-CYVLTUHYSA-N	450.564	2.581	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	4509079	YWPFESBYZCDXLL-WVWKGNOCSA-N	492.557	2.773	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	15723169	UIUWOGXMUPAQKF-CVGPFBNFSA-N	477.586	2.873	10	50	JFCA	
CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCN(CC)CC3)nc3ccccn3c2=O)SC1=S	34367094	QBUYASLXEHBUHY-JEFCNZTNSA-N	457.625	2.836	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)ccc1O[C@H](C)C(=O)O	3465338	BLLVRWODXYQSKY-DWKHYPNZSA-N	454.504	2.995	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	759011	OJERANKFFHHMFL-MTGKDYNDSA-N	453.589	2.926	10	50	JFCA	
COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)CCCN4C)CC3)cc1	299769640	SSNTXLDVMCHXFW-UHFFFAOYSA-N	474.609	2.700	10	50	JFCA	
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585745	LYWUGAFJRITMGJ-LJQANCHMSA-N	483.517	2.712	10	50	JFCA	biogenic
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413774	IDVXIOLJCVQBKB-QGZVFWFLSA-N	497.500	2.949	10	50	JFCA	
COc1ccc2c3c(n(NC(=O)Cc4csc(N)n4)c(=O)c2c1OC)-c1ccccc1C3=O	824519547	YWKPMMMTVDILQR-UHFFFAOYSA-N	462.487	2.582	10	50	JFCA	biogenic
COCCCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S	13403758	XZFVTLGPHVYMIJ-AOHITCTBSA-N	460.581	2.523	10	50	JFCA	
COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(OC)c1O)CC2	14534821	MUYSRYSGMHTEPX-UHFFFAOYSA-N	483.565	2.855	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCCO)nc12	16156368	FHOWYYQXSMPRBQ-JXAWBTAJSA-N	466.588	2.851	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	1009488	QTKRDRHLJOQNED-LJJBLSSYSA-N	493.585	2.579	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8951181	QNPXYVAGRYRISI-JDCXBEBJSA-N	477.586	2.873	10	50	JFCA	
CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)s1	2810943	BGTAAGMXQXGELF-JYRVWZFOSA-N	450.567	2.958	10	50	JFCA	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)OC[C@H]1OC(C)=O	254288770	VSDDSBSJVSEXOW-HMNRDNJPSA-N	496.468	2.990	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)CC2)cc1	1140509	CDLNNHFGJJAHSX-UHFFFAOYSA-N	482.400	2.573	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	1217095	KCSDFJCFPNLNDJ-LJJBLSSYSA-N	493.585	2.579	10	50	JFCA	
COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)cc1	1197271	DLIMWSPINQRMAS-VGOFMYFVSA-N	461.268	2.834	10	50	JFCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	6237801	VTACMIOVQXXBGP-YMFQVDJJSA-N	451.523	2.613	10	50	JFCA	
CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1	9353418	JZLNZSRCQUBMDX-PYCFMQQDSA-N	450.539	2.824	10	50	JFCA	
COC(=O)C[C@@H](c1ccncc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253414975	ZGOJDGDMIMUZDZ-QFIPXVFZSA-N	479.533	2.766	10	50	JFCA	
COc1ccc(O)c(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1	14981428	VXLWCSBGZLYENO-NRFANRHFSA-N	464.570	2.963	10	50	JFCA	
CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	65365813	BBKZKDFRIPHFJZ-QFIPXVFZSA-N	477.030	2.561	10	50	JFCA	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)cc1	20490852	ZTGSVGPRAJHLHK-UHFFFAOYSA-N	471.623	2.690	10	50	JFCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCNc1ncccn1	888104071	ZMAWTKJXUBDLDA-UHFFFAOYSA-N	465.517	2.593	10	50	JFCA	
CN1C(=O)C(=Cc2cn(CC(=O)NCc3cccs3)c3ccccc23)C(=O)N(C)C1=S	1124191	XFLSYQLFSCXIRH-UHFFFAOYSA-N	452.561	2.618	10	50	JFCA	
O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	1458684	ZSJSANVUFQOECW-LAPSENCUSA-N	465.359	2.680	10	50	JFCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)cc1	16805224	ZTSXXWLPHHFHQZ-HNENSFHCSA-N	467.528	2.636	10	50	JFCA	
NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1	1752155	YKIMRUGFZKCHTO-LFIBNONCSA-N	465.553	2.703	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCCC3)nc12	1084356	HMIOXQIWFLOCPU-UHVIJJLKSA-N	456.593	2.983	10	50	JFCA	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(N2CCCC2)cc1	67604531	SZCXYVSZMBUMKH-LJQANCHMSA-N	456.612	2.714	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@H](c4ccc(Cl)cc4)C4=C3COC4=O)CC2)cc1	169757904	LMJSLCPGAZNKLX-QHCPKHFHSA-N	496.951	2.575	10	50	JFCA	
CCCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S	2287124	MMHOTJTVYBOXGL-VKAVYKQESA-N	457.625	2.756	10	50	JFCA	
CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1	72434130	OUPLMUGPZRHDLJ-UHFFFAOYSA-N	491.057	2.809	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)CC2)cc1	1148406	XQMHNUOMKZZPJZ-UHFFFAOYSA-N	482.400	2.573	10	50	JFCA	
CN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	19902885	RXCCXBDYFHNZPH-CYVLTUHYSA-N	477.615	2.848	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1	9524278	WMDWUDGQMXFQOS-ITICKHJUSA-N	453.589	2.926	10	50	JFCA	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)c1O	12402073	DYWHLHUDZWTYTM-OSAWLIQMSA-N	464.396	2.713	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCN4CCOCC4)c4ccccc34)[C@@H]21	1772501665	YLCJBAUECYHFNJ-HHHXNRCGSA-N	487.604	2.627	10	50	JFCA	
CCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCC)C2=O)SC1=S	11582580	IONXTFALAPLHKO-BUHFOSPRSA-N	490.650	2.605	10	50	JFCA	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1	9260220	ZPJHQXCCHNUWMW-UHFFFAOYSA-N	454.504	2.961	10	50	JFCA	
COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3cc(OC)ccc3O)CC2)C1=O	11968038	RNQZUHDPBGYGFP-AREMUKBSSA-N	485.556	2.932	10	50	JFCA	
COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c(Br)cc1F	1857800856	XBKVXUBDIBTUEG-UHFFFAOYSA-N	487.347	2.894	10	50	JFCA	
CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)o3)C2=O)c1	1212178	XHUKILWKVODHLP-UKTHLTGXSA-N	452.204	2.949	10	50	JFCA	
O=C(C[C@H](c1ccc2nccnc2c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218142703	OTTDJKIVHNSACF-GOSISDBHSA-N	497.511	2.635	10	50	JFCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCn1ccnc1	888105067	VWPRJWIIDUHVFI-UHFFFAOYSA-N	452.518	2.977	10	50	JFCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1cccc(I)c1	16156072	LZTXPXPNEKOKHY-YBEGLDIGSA-N	467.288	2.745	10	50	JFCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)O)c4ccccc43)SC2=S)cc1OC	2688842	VFRPXAAKDVOLRO-VXPUYCOJSA-N	484.555	2.949	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NC[C@@H]3CCCO3)nc12	8779046	QJRRZEPCNWGRGT-OLVBWSQLSA-N	486.619	2.974	10	50	JFCA	
COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(I)c3)CC2)cc1	3105535	FYAHYHJYNLJMNE-UHFFFAOYSA-N	488.347	2.819	10	50	JFCA	
O=C(C[C@@H](c1ccsc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218325844	CROCKSWSSGZSOW-INIZCTEOSA-N	451.504	2.754	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	2056108	YWPFESBYZCDXLL-VLOXRPPESA-N	492.557	2.773	10	50	JFCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1	791632	WQIBHGSXBWUYAD-HXUWFJFHSA-N	457.596	2.753	10	50	JFCA	
CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C2=O)c1	2982143	REYGLOGLJLMHRC-LFIBNONCSA-N	490.310	2.944	10	50	JFCA	
COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1	12380456	BZPNHONULGUNLS-MRXNPFEDSA-N	451.976	2.852	10	50	JFCA	
COc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	12731915	ARYVSSBZUHDSEC-YVLHZVERSA-N	464.546	2.910	10	50	JFCA	
COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263588594	WBCNRFBGTYPUOM-SFHVURJKSA-N	455.511	2.989	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	12465726	NNRPWAJCAQHJGM-FNGUVFISSA-N	451.548	2.766	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCOCC3)nc12	33928935	VXFGSFAQCCSZSJ-SFQUDFHCSA-N	468.560	2.834	10	50	JFCA	
COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1ccc(Br)cc1)C(=O)c1ccccc1C2=O	4008833	OZRLAYAZXUTWPD-KRWDZBQOSA-N	471.259	2.981	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1	6287683	UZCVLJAWJVFDEH-UHFFFAOYSA-N	472.394	2.971	10	50	JFCA	
O=C(C[C@H](c1ccc(F)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218325609	FTEXRCPJDUXTRD-GOSISDBHSA-N	463.465	2.831	10	50	JFCA	
COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	12946533	BKDBHYLOOFRUKG-IZCBMXNHSA-N	460.581	2.523	10	50	JFCA	
O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	920955496	RYXVHYICYOXSCB-UHFFFAOYSA-N	453.410	2.906	10	50	JFCA	
Cc1noc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	888090874	YGRYFHMVZWHJJF-VWLOTQADSA-N	470.533	2.839	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3CCC(C)CC3)nc12	2508683	ILFFOBXXBSMYQH-VBKFSLOCSA-N	472.592	2.915	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	651085	YMFZCZGUBKJPEX-XOYGFPHKSA-N	493.633	2.698	10	50	JFCA	
CCCCCCc1cc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]23)c(O)cc1O	248196482	QESMCFWVHNUTFE-LRSLUSHPSA-N	496.516	2.822	10	50	JFCA	
Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1	12039485	LYQVRTGTDCJOAT-GJZGRUSLSA-N	466.654	2.622	10	50	JFCA	
O=C(O)CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	1818218	BLCGWHXFRDSNIK-HNENSFHCSA-N	485.518	2.857	10	50	JFCA	
Cc1cc(C(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(N)cc2)ccc1S(N)(=O)=O	2325899632	OUQORZZBQRWXBI-UHFFFAOYSA-N	470.526	2.645	10	50	JFCA	
CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCN(CC)CC3)nc3ccccn3c2=O)SC1=S	34367093	QBUYASLXEHBUHY-PWVLXBNSSA-N	457.625	2.836	10	50	JFCA	
COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413728	GOOVOPWIOMULNZ-QGZVFWFLSA-N	469.490	2.925	10	50	JFCA	
CCN1C(=O)C(=CNc2ccc(N3CCOCC3)c(Br)c2)C(=O)N(CC)C1=S	1163245	ANJNNMRGRFANMV-UHFFFAOYSA-N	467.389	2.577	10	50	JFCA	
CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	169712885	XVLZDGWUSHUVAJ-LHUKNYEISA-N	459.296	2.838	10	50	JFCA	
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cccc(I)c3)C2=O)cc1	6492071	DWJFQPXWSJSDHV-WJDWOHSUSA-N	462.243	2.929	10	50	JFCA	
NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(N4CCCC4)cc3)CC2)C1=O	14538555	FFIMSBDLUMDCAI-UHFFFAOYSA-N	489.620	2.614	10	50	JFCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1	791638	WQIBHGSXBWUYAD-FQEVSTJZSA-N	457.596	2.753	10	50	JFCA	
CC(=O)Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)c1	100049641	IJPUPVHRAZCFRI-QURGRASLSA-N	480.480	2.995	10	50	JFCA	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1	16730447	OVWRBRHFYRMTKP-LUDQZLGDSA-N	483.615	2.552	10	50	JFCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)c(OC)c1	2695240	UMDZVACGCNYEQV-HNENSFHCSA-N	469.544	2.890	10	50	JFCA	
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253409683	MFPBCBDGLOXFQI-QGZVFWFLSA-N	499.516	2.934	10	50	JFCA	biogenic
O=C1/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC(=S)N1CCS(=O)(=O)O	1823745	HMQMBRGCCRWBLB-MSUUIHNZSA-N	478.548	2.832	10	50	JFCA	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1	20460821	GDCDCOAOTUZSJA-UHFFFAOYSA-N	471.623	2.690	10	50	JFCA	
COCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	8743763	GDWKQCSOCFVBFD-LGMDPLHJSA-N	484.607	2.549	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCCC3)nc12	33248140	HMIOXQIWFLOCPU-YHZJOHHESA-N	456.593	2.983	10	50	JFCA	
Cc1cc(S(=O)(=O)O)ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c1O	4261853	NOQURKNIKJDEPW-FMQUCBEESA-N	496.479	2.802	10	50	JFCA	in-vivo
CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	15305333	XVLZDGWUSHUVAJ-WCLQXYBISA-N	459.296	2.838	10	50	JFCA	
Cc1noc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	888090873	YGRYFHMVZWHJJF-RUZDIDTESA-N	470.533	2.839	10	50	JFCA	
COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	2328890	HUXJORKKVVGWCK-WOJGMQOQSA-N	496.570	2.883	10	50	JFCA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)c(=O)[nH]2)C1	11912658	MNLVLKRFEWTLTH-JOCHJYFZSA-N	493.652	2.768	10	50	JFCA	
COc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O	12190245	RFHAFSYRXRUACW-FQEVSTJZSA-N	464.570	2.963	10	50	JFCA	
CC(C)NC(=O)CN1CCC(NCc2cc(I)cc(I)c2O)CC1	240912271	IXANBYUFTRAFKD-UHFFFAOYSA-N	557.214	2.680	10	50	JFCA	
COc1ccc(CN2C(=O)/C(=C/c3c(NCCO)nc4c(C)cccn4c3=O)SC2=S)cc1	2244587	VHHSEPYMLCWOLH-PDGQHHTCSA-N	482.587	2.817	10	50	JFCA	
COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413880	LYTGFZVKJPMHHT-GOSISDBHSA-N	455.511	2.989	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1	1197921	IKLDVNVEBPQONJ-UHFFFAOYSA-N	489.278	2.825	10	50	JFCA	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)CC1	2321065	LQDYDLGZIHYNQE-ATVHPVEESA-N	457.625	2.754	10	50	JFCA	
CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1	12650760	UXEKCOVVFQQOAJ-UHFFFAOYSA-N	451.976	2.708	10	50	JFCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCc1nnc2ccccn12	888104029	VQQKZNUUXCHIIG-UHFFFAOYSA-N	475.512	2.933	10	50	JFCA	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1	725976	KNNIVUKTSMMDLY-AQTBWJFISA-N	475.286	2.589	10	50	JFCA	
COc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(S(N)(=O)=O)cc2)N=C1C	16116018	ROSROZBRULJHRM-YBEGLDIGSA-N	450.314	2.911	10	50	JFCA	
COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Br)c1O	22146017	ZMJZYYPRIRQAIW-AUWJEWJLSA-N	466.313	2.617	10	50	JFCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc(OC)c1OC	1798873	PYCHYWNSVBPKGU-GXDHUFHOSA-N	467.594	2.523	10	50	JFCA	
COCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S	2708935	FQMUANJHKBTOAX-WQRHYEAKSA-N	496.570	2.883	10	50	JFCA	
O=C(C[C@H](c1ccc(F)c(F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218242045	KCSNTUVVRXMTHS-MRXNPFEDSA-N	481.455	2.970	10	50	JFCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	2279246	LKQDVXRDDIDMQU-OQLLNIDSSA-N	489.278	2.978	10	50	JFCA	
CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC	15658741	LFXJVZPBOLIAEI-YBEGLDIGSA-N	475.295	2.861	10	50	JFCA	
COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	6245392	MYWAZGRKAALHOE-CJPOYQPDSA-N	487.475	2.620	10	50	JFCA	
CCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1OC(C)=O	16266726	MOLJVWKCNRYBQD-NTUHNPAUSA-N	474.276	2.722	10	50	JFCA	
CCOc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c1O	20598483	XPHGGMAWIPWHEI-GOSISDBHSA-N	465.554	2.697	10	50	JFCA	
Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](C)(C(=O)O)N[C@H]3c2cc(Br)ccc2O)c1	248109459	MSTLQCTUYIPCSA-DLRJPAPCSA-N	459.296	2.757	10	50	JFCA	
COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1	2252441	JHAFFCRAELBIEK-CYVLTUHYSA-N	493.614	2.861	10	50	JFCA	
COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1	15919356	XRSFMEVMEGOVKV-UHFFFAOYSA-N	452.511	2.804	10	50	JFCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1	1093327	ICZZPEQKUXANII-UHFFFAOYSA-N	453.520	2.634	10	50	JFCA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)CC2CCCC2)CC1	100149265	MBMFPQWGWVCJPF-OQKWZONESA-N	468.558	2.515	10	50	JFCA	
COC(=O)C[C@@H](c1cccnc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413761	VPPPQRIPLPXWDT-QFIPXVFZSA-N	479.533	2.766	10	50	JFCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(N4CCOCC4)=NC3=O)c3ccccc32)cc1	13785850	BCEVYEHJLQGGCO-DQRAZIAOSA-N	492.557	2.743	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	1057312	VGIIEOXCXGKTHS-RNHBDSLOSA-N	477.586	2.873	10	50	JFCA	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccs1	16730449	OVWRBRHFYRMTKP-PHJXOXRPSA-N	483.615	2.552	10	50	JFCA	
C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1	4272052	LBONYTADRIRUQN-UHFFFAOYSA-N	484.511	2.952	10	50	JFCA	
COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	16805555	BCHWZDKXLUZSER-MRCUWXFGSA-N	481.599	2.610	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S	2286327	XZFVTLGPHVYMIJ-QXPQOBGOSA-N	460.581	2.523	10	50	JFCA	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)o2)cc1	1203505	GBKGDBTZTPKXOO-BOPFTXTBSA-N	488.319	2.818	10	50	JFCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	8965428	VTACMIOVQXXBGP-UBXANZILSA-N	451.523	2.613	10	50	JFCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1	13800566	GLOYXUFQPRVFGC-VXPUYCOJSA-N	497.554	2.727	10	50	JFCA	
O=C1/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	6143988	RDDHHPZFKLZSHJ-CQUHBBLWSA-N	496.618	2.773	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCO)nc12	2520565	GCCIMGGSBBWKSP-ATVHPVEESA-N	452.561	2.809	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC1=S	8858087	RSAIYKPOCAIRGG-VKAVYKQESA-N	484.607	2.631	10	50	JFCA	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1O	169712900	DYWHLHUDZWTYTM-JXSLOMFPSA-N	464.396	2.713	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(I)c1O	1067098	LJSHBLLBEUVZAB-NTUHNPAUSA-N	478.242	2.980	10	50	JFCA	
COc1cc(/C=C2/C(=O)N=C(O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)O	13798975	YUVVAOQNMNRTQF-QPEQYQDCSA-N	475.251	2.792	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCNc4ncccn4)c4ccccc34)[C@H]21	888090794	VGXHPHINGCTNDU-VWLOTQADSA-N	481.560	2.807	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	1217093	KCSDFJCFPNLNDJ-CVGPFBNFSA-N	493.585	2.579	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	13563185	NCWOMDGSURALIL-FGGAIWKESA-N	492.557	2.773	10	50	JFCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1cccc(F)c1	1177960	WZIZVPKPTLHHFN-UHFFFAOYSA-N	496.232	2.767	10	50	JFCA	
CCOc1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)C(=O)NC2=S)c1	6573622	OFRNRSWVEHNVBU-NVNXTCNLSA-N	457.464	2.842	10	50	JFCA	
O=C1/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	6143989	RDDHHPZFKLZSHJ-OKSBFYSISA-N	496.618	2.773	10	50	JFCA	
COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	40575510	FMFIFGLHVOZDEL-UHFFFAOYSA-N	478.501	2.681	10	50	JFCA	investigational
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	1203060	UIUWOGXMUPAQKF-LJJBLSSYSA-N	477.586	2.873	10	50	JFCA	
COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263588593	WBCNRFBGTYPUOM-GOSISDBHSA-N	455.511	2.989	10	50	JFCA	
C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2	12248088	NLOVSNWSKXRESJ-IBGZPJMESA-N	452.603	2.540	10	50	JFCA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1	16247581	MIDYEDPNWJZGGM-XMHGGMMESA-N	495.605	2.987	10	50	JFCA	
COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)cc1	206062517	VDDDZPUYVCEZRP-LJQANCHMSA-N	475.501	2.701	10	50	JFCA	
CCCCCCc1cc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]23)c(O)cc1O	229864543	QESMCFWVHNUTFE-CZYKHXBRSA-N	496.516	2.822	10	50	JFCA	
COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(I)c1O	13898235	HXAJHFMLVBILNT-SDQBBNPISA-N	454.195	2.606	10	50	JFCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(N(C)C)c(Br)c1	15723956	QVEZWVHECCKLGP-YBEGLDIGSA-N	463.357	2.969	10	50	JFCA	
COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(OC)c1O)CC2	14535348	HIDYGZWNLWBLDG-UHFFFAOYSA-N	479.577	2.813	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	714376	MMMHMMNNLYCOIB-RNHBDSLOSA-N	477.586	2.873	10	50	JFCA	
CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)O)C2=O)CC1	2520571	JTJQSYPAQUBEJB-QINSGFPZSA-N	458.565	2.607	10	50	JFCA	
COc1ccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c(O)c1	8867665	DSXDMYNUDKFAFR-UKDJSQQHSA-N	452.507	2.716	10	50	JFCA	
COCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	13424034	OFYYIWLNOYWOBK-VZSJXSDZSA-N	488.635	2.854	10	50	JFCA	
Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1	2508688	WPIGOWFQRDJNLF-DHDCSXOGSA-N	470.532	2.884	10	50	JFCA	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O	169308793	JRTOHKDXBKZGGE-LWIATZKVSA-N	452.507	2.716	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCOCCO)nc12	12112402	BBZJDALSRIMYDD-RGEXLXHISA-N	496.614	2.825	10	50	JFCA	
COC(=O)C[C@@H](c1ccco1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253411664	OXNMGFWLJQUZCA-FQEVSTJZSA-N	468.506	2.964	10	50	JFCA	biogenic
COC(=O)c1nc(-c2ccc(C)cc2)oc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1	1857798772	AKSDCFNTXVTVEX-UHFFFAOYSA-N	471.535	2.956	10	50	JFCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)cc1	2947195	PAKBMMARPIWPLP-OQLLNIDSSA-N	459.252	2.887	10	50	JFCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCC(=O)O	22364401	OOOAGTCJZFFTRN-OVCLIPMQSA-N	474.853	2.877	10	50	JFCA	
COc1ccc(O)c([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1	245257197	WVCURKQSINRASS-HSGJQSDISA-N	452.507	2.716	10	50	JFCA	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253410159	MWZMAIKPZBHMDU-QGZVFWFLSA-N	469.490	2.925	10	50	JFCA	biogenic
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)cc1	1177613	UFBZABNKPBYCKS-NTUHNPAUSA-N	475.251	2.616	10	50	JFCA	
COC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)cc1	2695193	AKYXYOCVSVGCHN-ZCXUNETKSA-N	467.528	2.660	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NCCN3CCOCC3)nc12	16701098	ADXBLOMSNCMIOJ-CYVLTUHYSA-N	499.662	2.891	10	50	JFCA	
COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)cc1	206062548	VDDDZPUYVCEZRP-IBGZPJMESA-N	475.501	2.701	10	50	JFCA	
CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1	13424549	VDUBOQBUCQLZCK-JZJYNLBNSA-N	477.652	2.905	10	50	JFCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCCN4CCOCC4)c4ccccc34)[C@@H]21	1772501267	SXIQQBRDYFXWHJ-HHHXNRCGSA-N	487.604	2.627	10	50	JFCA	
Cc1noc(CNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1	888090622	LEFGITVMNXGRKQ-XMMPIXPASA-N	456.506	2.796	10	50	JFCA	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br	2887999	YLTBUINMYOVWON-NTUHNPAUSA-N	479.283	2.883	10	50	JFCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)O	2971483	WKJOEDCBINCFEH-OVCLIPMQSA-N	489.278	2.978	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	13563181	NCWOMDGSURALIL-VOSMRYOYSA-N	492.557	2.773	10	50	JFCA	
Cc1nn(-c2ccccc2)c(O)c1/C=C1/C(=O)NN(c2ccc(I)cc2)C1=O	16249360	HVBMKUXEDFUYIH-BOPFTXTBSA-N	486.269	2.952	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253409835	MNANTNRZPDVVBR-KRWDZBQOSA-N	469.490	2.925	10	50	JFCA	biogenic
COC(=O)C[C@H](c1ccco1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253411666	OXNMGFWLJQUZCA-HXUWFJFHSA-N	468.506	2.964	10	50	JFCA	biogenic
COc1ccc(O)c([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1	169712787	GMOYMGBNMQFJKA-VWEIPLKFSA-N	468.506	2.729	10	50	JFCA	
CN1C(=O)C(=Cc2cccn2-c2ccc(I)cc2)C(=O)N(C)C1=S	1151513	IAQIZTYSSQSJTR-UHFFFAOYSA-N	451.289	2.681	10	50	JFCA	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1	2268501	DNZDKMDEVPIXMB-RVDMUPIBSA-N	462.325	2.710	10	50	JFCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NC[C@@H]3CCCO3)nc12	2585346	QJRRZEPCNWGRGT-ONWJRXSLSA-N	486.619	2.974	10	50	JFCA	
CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c2cc(Br)ccc21	16266267	FBDOKZHTFCXUSL-OVCLIPMQSA-N	477.384	2.529	10	50	JFCA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)c(=O)[nH]2)C1	11912659	MNLVLKRFEWTLTH-QFIPXVFZSA-N	493.652	2.768	10	50	JFCA	
COc1ccc(N2CCN(C(=O)CCN3C=Cc4cc(OC)c(OC)cc4CC3=O)CC2)cc1	253414607	XYNYRPVYBQHBDS-UHFFFAOYSA-N	465.550	2.807	10	50	JFCA	biogenic
COc1ccc(OCCOc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1	2977347	RQKPQYDZLFHZKB-UHFFFAOYSA-N	462.911	2.729	10	50	JFCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	4509081	YWPFESBYZCDXLL-IMEWXKHHSA-N	492.557	2.773	10	50	JFCA	
COc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc(Br)c1O	2701017	IBQCSZKQOZKAGC-DAVUEJTQSA-N	464.384	2.552	10	50	JFCA	
CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	5487265	CKDSSRXGNPFPPZ-UHFFFAOYSA-N	451.460	2.993	10	50	JFCA	in-vitro
Cc1noc(CNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	888090621	LEFGITVMNXGRKQ-DEOSSOPVSA-N	456.506	2.796	10	50	JFCA	
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	6492021	RJWKRMLLVVLARY-UHFFFAOYSA-N	473.507	2.955	10	50	JFCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)cc1	25581039	DLWYLANMFFSWAW-VXPUYCOJSA-N	497.554	2.727	10	50	JFCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	2884038	UFULVJLJAHEIHA-RIYZIHGNSA-N	459.252	2.887	10	50	JFCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	22574814	UBRXIIOQHCTBBD-IYWFSZBXSA-N	487.651	2.747	10	50	JFCA	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413768	HYBHPPGLKOVYFL-QGZVFWFLSA-N	469.490	2.925	10	50	JFCA	
CCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	2695417	WFUIBTCDZFVHCO-VXPUYCOJSA-N	451.573	2.983	10	50	JFCA	
O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1	25582138	UVDVRCWPQHXQLE-IJYGLTAASA-N	470.597	2.992	10	50	JFCA	
COc1cc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc(I)c1O	16672105	IRUPQIDLERZMKO-QPEQYQDCSA-N	450.232	2.775	10	50	JFCA	
NC(=O)Cc1csc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)n1	888104012	ULPXOLRDZFNDGS-UHFFFAOYSA-N	484.541	2.697	10	50	JFCA	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1	2979316	BQPVUZGGZSKKTM-XNTDXEJSSA-N	492.351	2.719	10	50	JFCA	
O=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2	11786299	YHBUMEQQYACSFY-UHFFFAOYSA-N	474.609	2.674	10	50	JFCA	
O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)c(Br)c1	3005030	LGMOVBWDJHLCGD-DTQAZKPQSA-N	477.359	2.993	10	50	JFCA	
COC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	1176650	WBCIIHHVCCLPKH-XNTDXEJSSA-N	459.252	2.667	10	50	JFCA	
O=C(C[C@@H](c1ccc(F)c(F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	218242102	KCSNTUVVRXMTHS-INIZCTEOSA-N	481.455	2.970	10	50	JFCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)O	2972790	MHZLNSBLNMVXKA-OQLLNIDSSA-N	489.278	2.978	10	50	JFCA	
CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)O)C1=O	207098517	LGHLVMJQZBZXOA-SDQBBNPISA-N	460.327	2.677	10	50	JFCA	
COc1ccc(O)c([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c1	248160357	GMOYMGBNMQFJKA-HSGJQSDISA-N	468.506	2.729	10	50	JFCA	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCN1CCCC1=O	888104583	FYRDEGHPJMLLKV-UHFFFAOYSA-N	469.545	2.703	10	50	JFCA	
Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1	12039476	LYQVRTGTDCJOAT-CABCVRRESA-N	466.654	2.622	10	50	JFCA	
COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OC(=O)c1ccco1	13125713	ILLLMNLHJDPUEC-PDGQHHTCSA-N	481.486	2.961	10	50	JFCA	
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414602	XXLZJNAONMJOEM-QGZVFWFLSA-N	499.516	2.934	10	50	JFCA	
O=C1/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1	1839525	UEQWMBKMVHQILD-LGMDPLHJSA-N	452.561	2.890	10	50	JFCA	
O=C(O)c1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)c1	2987833	DPEOLYYASMONLY-UHFFFAOYSA-N	476.488	2.685	10	50	JFCA	
CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S	33923300	RNTVAJVTYBBFMY-OVGFGYAMSA-N	457.625	2.754	10	50	JFCA	
COc1ccc(O)c([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1	169298822	WVCURKQSINRASS-VWEIPLKFSA-N	452.507	2.716	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253410156	MWZMAIKPZBHMDU-KRWDZBQOSA-N	469.490	2.925	10	50	JFCA	biogenic
Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)CN2C(=O)CSC2=S)C1	12039489	LYQVRTGTDCJOAT-LSDHHAIUSA-N	466.654	2.622	10	50	JFCA	
COCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1	13683411	GGDDMALZGZOATQ-UHFFFAOYSA-N	483.498	2.980	10	50	JFCA	
COc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1Br	15724058	YJHZWYKSKWGGPU-DHDCSXOGSA-N	450.314	2.911	10	50	JFCA	
C[C@@H]1CN(c2ccc(CNC(=O)c3cccc(-n4nc(O)ccc4=O)c3)cc2F)C[C@@H](C)O1	2325727894	BPZBLYMARSIJOI-HZPDHXFCSA-N	452.486	2.621	10	50	JFCA	
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253409682	MFPBCBDGLOXFQI-KRWDZBQOSA-N	499.516	2.934	10	50	JFCA	biogenic
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)O	2909041	DYYFWEHKRMBVDF-RIYZIHGNSA-N	491.319	2.752	10	50	JFCA	
CCOc1cccc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1O	15003017	OTRLYJDHJSHVCN-QFIPXVFZSA-N	464.570	2.963	10	50	JFCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)ccc1O[C@@H](C)C(=O)O	3465328	BLLVRWODXYQSKY-KNGSKEOJSA-N	454.504	2.995	10	50	JFCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	8834790	DZYBFINTRWFMIL-FJSNCCPHSA-N	499.662	2.525	10	50	JFCA	
COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	253408097	KKNRLJGWUDKEMO-IBGZPJMESA-N	481.501	2.998	10	50	JFCA	biogenic
O=C1NCCCC[C@@H]1NC1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1	12149432	JZHHOVIJARAWAT-QFIPXVFZSA-N	460.575	2.854	10	50	JFCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C2=O)cc1	2982452	GSFJWNJJSGRRJB-LFIBNONCSA-N	490.310	2.944	10	50	JFCA	
COc1ccc(N2CCN(C(=O)C[C@]3(c4ccc(OC)cc4)CC(=O)N(C4CC4)C3=O)CC2)cc1	14880544	VEJHWHDNSZCAAO-HHHXNRCGSA-N	477.561	2.602	10	50	JFCA	
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C(=O)O)cc1OC	692735	UTFCRCQAWMEODC-UHFFFAOYSA-N	461.430	2.846	10	50	JFCA