smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1coc2ccc(Cl)cc2c1=O	218405873	CEXBULGSMAHLSK-HNNXBMFYSA-N	475.881	2.632	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccncc3)[C@@H]21	217851038	YQHVAYNDYRSPCX-XMMPIXPASA-N	472.501	2.573	70	50	JFIA	biogenic
O=C1N[C@@H](CC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)C(=O)Nc2ccccc21	217593723	KCXAAEUGYJRSPU-SFHVURJKSA-N	467.323	2.956	70	50	JFIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217881009	FPNIAUUBROMQLK-IBGZPJMESA-N	483.565	2.800	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC(=O)c3ccccc3)[C@@H]21	217896117	CURBBBNJDYEFFL-RUZDIDTESA-N	485.496	2.818	70	50	JFIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1	218032644	AHWAUAUQTRBTAU-NRFANRHFSA-N	450.495	2.749	70	50	JFIA	biogenic
COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2cc3c(cc2[nH]c1=O)OCO3	217833414	ZQGCUHRWRFTLOM-INIZCTEOSA-N	482.489	2.597	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccco3)[C@H]21	217824518	WTLHPIDWBKWZCV-QHCPKHFHSA-N	461.474	2.771	70	50	JFIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2ccc(OC)cc2n(C)c1=O	217841794	VCHKFWBLAUOPFE-LJQANCHMSA-N	482.533	2.887	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccco3)[C@@H]21	217824600	WTLHPIDWBKWZCV-HSZRJFAPSA-N	461.474	2.771	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@H]3CCCO3)[C@@H]21	217857149	FPNIDMZXMYSHOX-IQMFZBJNSA-N	465.506	2.504	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3ccccn3)[C@H]21	217827221	VEFZTYDMWKPNLM-DEOSSOPVSA-N	472.501	2.920	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccnc3)[C@H]21	217605311	HUJBCAUYJYQMPY-QHCPKHFHSA-N	458.474	2.530	70	50	JFIA	biogenic
COc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@@H]23)cn1	217834577	HRTLLHDWSYVEHO-QHCPKHFHSA-N	474.473	2.861	70	50	JFIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCCn3ccc4cc(OC)ccc43)C2=O)cc1	218505576	OCCHWFIODIZOBF-FQEVSTJZSA-N	450.495	2.680	70	50	JFIA	
CC(C)(C)OC(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3cccc4ccccc34)C2=O)CC1	218448989	TYKDMJAGXHAHLD-SFHVURJKSA-N	452.511	2.734	70	50	JFIA	
COC(=O)[C@H](CCSC)NC(=O)c1cn(-c2ccc3c(c2)OCO3)c(=O)c2ccccc12	217655153	ZXKLAMHQDVCTTN-SFHVURJKSA-N	454.504	2.744	70	50	JFIA	biogenic
Cn1c(CN2CCN(c3ccccc3)CC2)cc(=O)c(O)c1CN1CCO[C@H](c2ccccc2)C1	218532071	NCIOGERHPOUWQP-MHZLTWQESA-N	474.605	2.987	70	50	JFIA	
CCN1CCC[C@H]1CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217851833	MQVIMSHJAAFVPS-SSOJOUAXSA-N	492.576	2.809	70	50	JFIA	biogenic
COc1ccc2c(ccn2CCNC(=O)Cn2c(C)nc3cc(OC)c(OC)cc3c2=O)c1	217963973	ZWDVYXMNZQKXNX-UHFFFAOYSA-N	450.495	2.502	70	50	JFIA	biogenic
CSCC[C@H](NC(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)c1nnc2ccccn12	218347706	XLMFAHPLEQEDBJ-ROUUACIJSA-N	466.567	2.541	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC[C@@H]3CCCO3)[C@@H]21	217620075	FTURTIRIQJFVES-UPCLLVRISA-N	479.533	2.894	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCCn3ccnc3)[C@H]21	217870827	JERCWRIBAHQFFK-DEOSSOPVSA-N	489.532	2.612	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3ccccn3)[C@@H]21	217827295	VEFZTYDMWKPNLM-XMMPIXPASA-N	472.501	2.920	70	50	JFIA	biogenic
O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)N1CC[C@@H](S(=O)(=O)F)C1	2325887685	TWCKUWPNAJLKIM-GOSISDBHSA-N	476.555	2.839	70	50	JFIA	
COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1	218090859	ADEIEFWIAVIHCE-IBGZPJMESA-N	453.495	2.502	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccccn3)[C@@H]21	217880139	VZUPLSOGAQBNSU-XMMPIXPASA-N	472.501	2.573	70	50	JFIA	biogenic
COC(=O)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC	218108949	WOQCJQGQMKQXLI-GOSISDBHSA-N	489.521	2.587	70	50	JFIA	biogenic
COC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)nc1C	217688472	VKXAQIHXFPNURF-IBGZPJMESA-N	462.487	2.992	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCn3cccc3)[C@@H]21	217956378	YWZNSDMAOPKFOR-XMMPIXPASA-N	474.517	2.827	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3ccccn3)[C@H]21	217788568	FKCSSIYAWNDTCF-QHCPKHFHSA-N	458.474	2.530	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@H]3CCCO3)[C@H]21	217857083	FPNIDMZXMYSHOX-CMJOXMDJSA-N	465.506	2.504	70	50	JFIA	biogenic
COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCn2ccc3ccc(F)cc32)C1=O	218267831	XIBUJSNVLKODNV-IBGZPJMESA-N	452.486	2.806	70	50	JFIA	
O=c1c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)coc(O)c1CN1CCOCC1	218151185	YFBFNVFCVILBSD-UHFFFAOYSA-N	454.354	2.807	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3ccccn3)[C@@H]21	217788669	FKCSSIYAWNDTCF-HSZRJFAPSA-N	458.474	2.530	70	50	JFIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1	218557051	YOVVUTWVFZXYCN-IBGZPJMESA-N	457.914	2.674	70	50	JFIA	
O=C(CCCS(=O)(=O)c1cccc(Br)c1)N1CCC(CS(=O)(=O)F)CC1	2325887659	LBKWSTSKAVQFSU-UHFFFAOYSA-N	470.382	2.541	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC[C@H]3CCCO3)[C@H]21	217620167	FTURTIRIQJFVES-GYCJOSAFSA-N	479.533	2.894	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3ccccn3)[C@H]21	217661648	FZNNEENNDGJJOT-VWLOTQADSA-N	486.528	2.963	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC(=O)c3ccccc3)[C@H]21	217896037	CURBBBNJDYEFFL-VWLOTQADSA-N	485.496	2.818	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCc3c[nH]cn3)[C@H]21	217711275	WNFWOJYURUNPSY-DEOSSOPVSA-N	489.532	2.681	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3nc(C)cs3)[C@H]21	217933276	JNXYOYFWDFZEFW-QHCPKHFHSA-N	492.557	2.942	70	50	JFIA	biogenic
O=C1N[C@@H](CC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)C(=O)Nc2ccccc21	218208601	NGBDRSOLWDSQPJ-SFHVURJKSA-N	461.440	2.656	70	50	JFIA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	217728620	HYBOVSJRJVUKAN-ZFTZODIFSA-N	485.418	2.865	70	50	JFIA	
O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCO[C@@H](CS(=O)(=O)F)C1	2325887702	ZEJGTJOGIBWQEG-MRXNPFEDSA-N	494.545	2.692	70	50	JFIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1nnc2ccccn12	217793564	ZOHHWCFLHBUNIE-DEOSSOPVSA-N	466.501	2.941	70	50	JFIA	biogenic
O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1CC[C@H](S(=O)(=O)F)C1	2325887625	AGNBKCVCSFNKRO-KRWDZBQOSA-N	486.974	2.601	70	50	JFIA	
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12	217607328	AZLAMAJGRJSGCD-AJSBUHFISA-N	465.598	2.792	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCc3c[nH]cn3)[C@@H]21	217711349	WNFWOJYURUNPSY-XMMPIXPASA-N	489.532	2.681	70	50	JFIA	biogenic
CCOC(=O)N1CCN(C(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)CC1	217846754	TYBAIZOSECTGOD-GIDUJCDVSA-N	460.527	2.949	70	50	JFIA	biogenic
COC(=O)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217848408	NSMROUSVFYUDTE-XMMPIXPASA-N	495.532	2.668	70	50	JFIA	biogenic
O=C(CC1(n2cccc2)CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	218244859	UYBPPRTYJXYZQH-UHFFFAOYSA-N	451.976	2.570	70	50	JFIA	
COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2ccc(OC)cc2n(C)c1=O	217841745	VCHKFWBLAUOPFE-IBGZPJMESA-N	482.533	2.887	70	50	JFIA	biogenic
CC(C)C[C@H](NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn12	218291646	GRSOMXARCCNTNO-SFTDATJTSA-N	487.564	2.967	70	50	JFIA	
COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1coc2ccc(Cl)cc2c1=O	218405956	CEXBULGSMAHLSK-OAHLLOKOSA-N	475.881	2.632	70	50	JFIA	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCCc1nnc2ccccn12	217799211	FJRFGKNOKFIMAZ-XMMPIXPASA-N	466.501	2.593	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3cccn3C)[C@@H]21	217723156	ZVZGOORSTWHZDX-XMMPIXPASA-N	474.517	2.864	70	50	JFIA	biogenic
CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC(S(=O)(=O)F)CC3)cc2)c1C(F)(F)F	2325887703	ZKGSFBUFHXISSS-UHFFFAOYSA-N	477.436	2.972	70	50	JFIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1nnc2ccccn12	217644935	LNOURKLZIJNQSV-XMMPIXPASA-N	466.501	2.593	70	50	JFIA	biogenic
COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2ccc(OC)cc2[nH]c1=O	217785805	YHXCFNUOTCOARG-SFHVURJKSA-N	468.506	2.876	70	50	JFIA	biogenic
CSCC[C@H](NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C	218149731	XUIIZHNCWNFIQV-KRWDZBQOSA-N	451.552	2.955	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nc(Cn3ccnc3)n[nH]2)c1	218199936	GSCJXMKUTZTMHK-GOSISDBHSA-N	474.477	2.974	70	50	JFIA	
COC(=O)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217848497	NSMROUSVFYUDTE-DEOSSOPVSA-N	495.532	2.668	70	50	JFIA	biogenic
C[SiH](C)[Si]([SiH](C)C)([SiH](C)C)[Si]([SiH](C)C)([SiH](C)C)[SiH](C)c1ccccc1	169817776	VNRLINYCHIFIOA-UHFFFAOYSA-N	473.227	2.630	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC[C@@H]3CCCO3)[C@H]21	217619990	FTURTIRIQJFVES-FYSMJZIKSA-N	479.533	2.894	70	50	JFIA	biogenic
CC(C)Oc1ccc(-c2noc(CNC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n2)cc1	218149105	JOANSGSQTLPCJO-IBGZPJMESA-N	463.494	2.671	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3cccn3C)[C@H]21	217723061	ZVZGOORSTWHZDX-DEOSSOPVSA-N	474.517	2.864	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC[C@H]3CCCO3)[C@@H]21	217620250	FTURTIRIQJFVES-VOIUYBSRSA-N	479.533	2.894	70	50	JFIA	biogenic
COc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]23)cn1	217834497	HRTLLHDWSYVEHO-HSZRJFAPSA-N	474.473	2.861	70	50	JFIA	biogenic
Cn1c(=O)c([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc2ccccc21	218219037	BFYUGQNAMJZRFZ-KUHUBIRLSA-N	454.552	2.933	70	50	JFIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnn2C)o1	217737706	QGGPVOHMJZKZBJ-GOSISDBHSA-N	462.506	2.814	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCn3cccc3)[C@H]21	217956291	YWZNSDMAOPKFOR-DEOSSOPVSA-N	474.517	2.827	70	50	JFIA	biogenic
Cn1c(CN2CCN(c3ccccc3)CC2)cc(=O)c(O)c1CN1CCO[C@@H](c2ccccc2)C1	218532142	NCIOGERHPOUWQP-HHHXNRCGSA-N	474.605	2.987	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCOC(C)C)[C@H]21	217620669	SOUAACDTXJVOIB-QHCPKHFHSA-N	467.522	2.750	70	50	JFIA	biogenic
COCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217620942	ARTVSXPKPOLYEM-QHCPKHFHSA-N	467.522	2.752	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC3CCOCC3)[C@@H]21	217637692	CYSOGWZAXXDBIL-XMMPIXPASA-N	479.533	2.752	70	50	JFIA	biogenic
COc1ccccc1OCCN1CCN(Cc2oc(CN3CCCCC3)cc(=O)c2O)CC1	218514487	LLAUYNOODIGLJK-UHFFFAOYSA-N	457.571	2.537	70	50	JFIA	
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1oc(CN2CCCCC2)cc(=O)c1O	218049103	VNMJSRSCTYFXGU-SFHVURJKSA-N	459.495	2.578	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3cccnc3)[C@@H]21	217867712	PIYBYAFKFKVUIK-XMMPIXPASA-N	472.501	2.920	70	50	JFIA	biogenic
Cn1c(-c2ccccc2)c/c(=N\NS(=O)(=O)c2cccc(N)c2)c2cc(S(=O)(=O)F)ccc21	102313765	OIWKMOVBRBYADH-LKUDQCMESA-N	486.550	2.880	70	50	JFIA	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCCCC2)cc(=O)c1O	217835650	QHDHBMVSWIOJIO-KRWDZBQOSA-N	459.495	2.806	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nc(Cn3ccnc3)n[nH]2)c1	218200012	GSCJXMKUTZTMHK-SFHVURJKSA-N	474.477	2.974	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@@H]3CCCO3)[C@@H]21	217856998	FPNIDMZXMYSHOX-NPMXOYFQSA-N	465.506	2.504	70	50	JFIA	biogenic
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCCCC2)cc(=O)c1O	217835587	QHDHBMVSWIOJIO-QGZVFWFLSA-N	459.495	2.806	70	50	JFIA	biogenic
O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	218346992	WCJGUKJKCBLZNY-IBGZPJMESA-N	459.905	2.800	70	50	JFIA	
COC(=O)[C@H]1OC(C)(C)O[C@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101083127	YKHKJDLJSRXRKT-UIOOFZCWSA-N	487.492	2.939	70	50	JFIA	
O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCO[C@H](CS(=O)(=O)F)C1	2325887701	ZEJGTJOGIBWQEG-INIZCTEOSA-N	494.545	2.692	70	50	JFIA	
COC(=O)COc1ccc([C@H](CC(=O)OC)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC	218109022	WOQCJQGQMKQXLI-SFHVURJKSA-N	489.521	2.587	70	50	JFIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@@H](CCSC)c3nnc4ccccn34)C2=O)cc1	218293585	FSEQSHOGWURRNV-OALUTQOASA-N	496.593	2.549	70	50	JFIA	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCc1nnc2ccccn12	217799281	FJRFGKNOKFIMAZ-DEOSSOPVSA-N	466.501	2.593	70	50	JFIA	biogenic
COC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101083137	YKHKJDLJSRXRKT-CLJLJLNGSA-N	487.492	2.939	70	50	JFIA	
CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCO[C@H](CS(=O)(=O)F)C3)c2C)cc1	2325776874	HWWOUBYYSLAQDY-PSXBWXLBSA-N	475.542	2.927	70	50	JFIA	
O=C1N[C@@H](CCC(=O)N2CCCC[C@H]2c2cccnc2)C(=O)N1Cc1ccc2c(c1)OCO2	218038792	JOSZNJWEWGLSJL-OALUTQOASA-N	450.495	2.765	70	50	JFIA	biogenic
COC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)nc1C	217688388	VKXAQIHXFPNURF-LJQANCHMSA-N	462.487	2.992	70	50	JFIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCn3ccc4cc(OC)ccc43)C2=O)cc1	218501596	UILFIQUMVWZGOR-FQEVSTJZSA-N	450.495	2.680	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccnc3)[C@@H]21	217605379	HUJBCAUYJYQMPY-HSZRJFAPSA-N	458.474	2.530	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc2c(c1)CCCN2S(C)(=O)=O	218272706	RIPGVXDFCGCBPC-GOSISDBHSA-N	460.508	2.656	70	50	JFIA	
COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2ccc(OC)cc2[nH]c1=O	217785710	YHXCFNUOTCOARG-GOSISDBHSA-N	468.506	2.876	70	50	JFIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cnn(C)c2)o1	217921821	LFEZCHCQLAUCNF-LJQANCHMSA-N	462.506	2.814	70	50	JFIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3ccc4c(ccn4C)c3)C2=O)cc1OC	217720745	CWFPHEBQVPHYMW-SFHVURJKSA-N	450.495	2.687	70	50	JFIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1nnc2ccccn12	217793472	ZOHHWCFLHBUNIE-XMMPIXPASA-N	466.501	2.941	70	50	JFIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2cc3c(cc2[nH]c1=O)OCO3	217833497	ZQGCUHRWRFTLOM-MRXNPFEDSA-N	482.489	2.597	70	50	JFIA	biogenic
O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCCCCc1nnc2ccccn12	218282397	GRJAVHYDCBQUNP-NRFANRHFSA-N	487.564	2.593	70	50	JFIA	
O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1CC[C@@H](S(=O)(=O)F)C1	2325887626	AGNBKCVCSFNKRO-QGZVFWFLSA-N	486.974	2.601	70	50	JFIA	
Cn1c(=O)c([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc2ccccc21	218218979	BFYUGQNAMJZRFZ-AUUYWEPGSA-N	454.552	2.933	70	50	JFIA	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnn2C)o1	217737807	QGGPVOHMJZKZBJ-SFHVURJKSA-N	462.506	2.814	70	50	JFIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cnn(C)c2)o1	217921909	LFEZCHCQLAUCNF-IBGZPJMESA-N	462.506	2.814	70	50	JFIA	biogenic
C#Cc1cc(OS(=O)(=O)F)cc(C(=O)NCCc2cn3cc(Br)cc(C)c3n2)c1	1875388328	WWEHGXKLIWVKNB-UHFFFAOYSA-N	480.315	2.952	70	50	JFIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	217727235	ZQLKYLWGZLLJRF-IBGZPJMESA-N	481.549	2.554	70	50	JFIA	biogenic
CCN1CCC[C@@H]1CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217851768	MQVIMSHJAAFVPS-CRICUBBOSA-N	492.576	2.809	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC3CCOCC3)[C@H]21	217637617	CYSOGWZAXXDBIL-DEOSSOPVSA-N	479.533	2.752	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc2c(c1)CCCN2S(C)(=O)=O	218272746	RIPGVXDFCGCBPC-SFHVURJKSA-N	460.508	2.656	70	50	JFIA	
CSCC[C@H](NC(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21)c1nnc2ccccn12	218366826	YGNYFSCVIAZDGU-KRWDZBQOSA-N	472.596	2.666	70	50	JFIA	
COC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101083129	YKHKJDLJSRXRKT-FTJBHMTQSA-N	487.492	2.939	70	50	JFIA	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCCc2c[nH]c3ccccc23)n1	217625325	YJHVKYRCCLZRJC-FQEVSTJZSA-N	471.521	2.931	70	50	JFIA	biogenic
CC1(C)CC(NC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC(C)(C)N1	218158444	QEJCZYGZZCAOAQ-FQEVSTJZSA-N	453.587	2.836	70	50	JFIA	
CC(C)(C)OC(=O)N1CCN(Cc2oc(CN3CCc4ccccc4C3)cc(=O)c2O)CC1	218291970	PROTXRSAUCDEEL-UHFFFAOYSA-N	455.555	2.956	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3ccccn3)[C@@H]21	217661731	FZNNEENNDGJJOT-RUZDIDTESA-N	486.528	2.963	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCOC(C)C)[C@@H]21	217620747	SOUAACDTXJVOIB-HSZRJFAPSA-N	467.522	2.750	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccccn3)[C@H]21	217880057	VZUPLSOGAQBNSU-DEOSSOPVSA-N	472.501	2.573	70	50	JFIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1nnc2ccccn12	217645022	LNOURKLZIJNQSV-DEOSSOPVSA-N	466.501	2.593	70	50	JFIA	biogenic
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1oc(CN2CCCCC2)cc(=O)c1O	218049028	VNMJSRSCTYFXGU-GOSISDBHSA-N	459.495	2.578	70	50	JFIA	biogenic
Cn1c(=O)c([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc2ccccc21	218219205	BFYUGQNAMJZRFZ-LIRRHRJNSA-N	454.552	2.933	70	50	JFIA	
CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCO[C@@H](CS(=O)(=O)F)C3)c2C)cc1	2325776873	HWWOUBYYSLAQDY-GSERBOKHSA-N	475.542	2.927	70	50	JFIA	
O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)N1CC[C@H](S(=O)(=O)F)C1	2325887686	TWCKUWPNAJLKIM-SFHVURJKSA-N	476.555	2.839	70	50	JFIA	
COC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101083133	YKHKJDLJSRXRKT-IZZNHLLZSA-N	487.492	2.939	70	50	JFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3nccs3)[C@@H]21	217821867	UWNJMIKZTYMRBE-LJQANCHMSA-N	450.476	2.914	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3nccs3)[C@H]21	217821789	UWNJMIKZTYMRBE-IBGZPJMESA-N	450.476	2.914	70	50	JFIA	biogenic
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217928931	KRENPMSJCAWWCV-FQEVSTJZSA-N	491.544	2.696	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCCn3ccnc3)[C@@H]21	217870873	JERCWRIBAHQFFK-XMMPIXPASA-N	489.532	2.612	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@@H]3CCCO3)[C@H]21	217856930	FPNIDMZXMYSHOX-WNSKOXEYSA-N	465.506	2.504	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccncc3)[C@H]21	217850967	YQHVAYNDYRSPCX-DEOSSOPVSA-N	472.501	2.573	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3nc(C)cs3)[C@@H]21	217933350	JNXYOYFWDFZEFW-HSZRJFAPSA-N	492.557	2.942	70	50	JFIA	biogenic
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217928838	KRENPMSJCAWWCV-HXUWFJFHSA-N	491.544	2.696	70	50	JFIA	biogenic
Cn1c(=O)c([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc2ccccc21	218219127	BFYUGQNAMJZRFZ-IFXJQAMLSA-N	454.552	2.933	70	50	JFIA	
COCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217620861	ARTVSXPKPOLYEM-HSZRJFAPSA-N	467.522	2.752	70	50	JFIA	biogenic
COC(=O)[C@H](CCSC)NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2	217741248	XQNAYDWYSYNSKW-HNNXBMFYSA-N	463.552	2.995	70	50	JFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3cccnc3)[C@H]21	217867628	PIYBYAFKFKVUIK-DEOSSOPVSA-N	472.501	2.920	70	50	JFIA	biogenic