smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cccc(N2CCN(C(=O)COc3coc(CN4CCOCC4)cc3=O)CC2)c1	218301714	DBFKPBXBWNHXBE-UHFFFAOYSA-N	443.500	1.208	70	50	IDIA	
CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(OCC(N)=O)c2)CCO1	218130240	LOKQZUBXVBRMSH-UGSOOPFHSA-N	446.529	1.945	70	50	IDIA	
O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)Cc1ccccc1	217825599	HVYRLYZWJHFKQE-RXVVDRJESA-N	434.496	1.741	70	50	IDIA	biogenic
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(COc2ccccc2)no1	218331851	SLQBYGUJFHYQOP-KRWDZBQOSA-N	435.440	1.796	70	50	IDIA	
COc1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-n1cnnn1	218355610	CMFAFHPSDQYMNW-INIZCTEOSA-N	425.401	1.928	70	50	IDIA	
CSCC[C@H](NC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn12	218128896	JNJKYJIXLRKEKO-GJZGRUSLSA-N	442.501	1.743	70	50	IDIA	
Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)N1CCN(S(=O)(=O)C(C)C)CC1	218598917	MSHCWKINKAWRCU-KRWDZBQOSA-N	425.551	1.140	70	50	IDIA	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	217392669	OBNBHYQEYRONSE-XDWAVFMPSA-N	438.429	1.457	70	50	IDIA	
COc1ccccc1CCN1C[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1=O	218172280	IPAOSYUWRCAYGO-CQSZACIVSA-N	437.422	1.739	70	50	IDIA	
COCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217919601	HSIFAAFBDQGWIP-NRFANRHFSA-N	439.468	1.971	70	50	IDIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	217628894	RXSJDMJKDUSMSN-KRCALCKTSA-N	447.491	1.585	70	50	IDIA	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC	217900063	ONNSVJFGHIGOAP-ZWKOTPCHSA-N	441.484	1.407	70	50	IDIA	biogenic
Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)NCCn1c(=O)c(O)nc2ccccc21	218458675	FJNPJSHQRATPME-INIZCTEOSA-N	438.484	1.490	70	50	IDIA	
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1oc(CN2CCOCC2)cc(=O)c1O	218348886	HOXLJGUPTCYCIC-INIZCTEOSA-N	425.441	1.816	70	50	IDIA	
NC(=O)CC[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC(S(=O)(=O)F)CC1	2325887670	NDGVDEWCXKJTFG-QGZVFWFLSA-N	441.525	1.050	70	50	IDIA	
COCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cc3cc4c(cc3[nH]c2=O)OCCO4)o1	217761864	CHSLOBRHXWOWJY-LBPRGKRZSA-N	428.397	1.112	70	50	IDIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217925705	BCOFNONTTODPIQ-MRXNPFEDSA-N	433.457	1.890	70	50	IDIA	biogenic
COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O	217948696	LWSXIKMFZVIJPR-GFCCVEGCSA-N	449.412	1.505	70	50	IDIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC	217797135	JPJYWGBSVNGDLW-KRWDZBQOSA-N	427.457	1.579	70	50	IDIA	biogenic
COc1ccc(Cc2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1	217806321	SBTBFSBIEXZWNX-KRWDZBQOSA-N	434.456	1.874	70	50	IDIA	biogenic
COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O	217620463	ACMPUGFAQBMYFY-MRXNPFEDSA-N	431.441	1.644	70	50	IDIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217639208	ODASSJKRCUSMID-QGZVFWFLSA-N	433.457	1.374	70	50	IDIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC	217726712	FOJPZKXDDVRLFV-SFHVURJKSA-N	441.484	1.969	70	50	IDIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1ccc(O)cc1	217794364	VKTPGGFNZBXCNL-KRWDZBQOSA-N	425.441	1.680	70	50	IDIA	biogenic
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O	217783552	CCRSNTXXEVXXNR-OAHLLOKOSA-N	447.440	1.610	70	50	IDIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1	218241495	YFSDVCMVQABLJA-MRXNPFEDSA-N	448.453	1.769	70	50	IDIA	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1	217909268	FVYFBZKNEKQMLO-FPOVZHCZSA-N	439.512	1.658	70	50	IDIA	biogenic
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217721576	WDETXBXYYFYGQN-OAHLLOKOSA-N	449.456	1.595	70	50	IDIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1	217698101	BXLXHKONQGOXOJ-VQTJNVASSA-N	425.485	1.788	70	50	IDIA	biogenic
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cncc(OS(=O)(=O)F)c2)s1	1875387504	LLRXEXOVLFFZMU-ZDUSSCGKSA-N	449.507	1.836	70	50	IDIA	
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)Cc1ccccc1	217763355	ZBPMHAWLHCGERF-ROUUACIJSA-N	439.468	1.336	70	50	IDIA	biogenic
O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1nnc2ccccn12	218324974	REKMUXOUDWXFGN-HNNXBMFYSA-N	426.864	1.552	70	50	IDIA	
COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)cc(OC)c1OC	217735466	DBJBXZBUIBMHFA-ROPJOSOESA-N	441.440	1.934	70	50	IDIA	
CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCC(N)=O)c2)CCO1	218129967	LOKQZUBXVBRMSH-FZKQIMNGSA-N	446.529	1.945	70	50	IDIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3ccc(OC)c(OC)c3)C2=O)cc1	218550162	SWNUWSUBIQKJNN-KRWDZBQOSA-N	427.457	1.886	70	50	IDIA	
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NCCN1CCOCC1	218479060	PNOXMCHGFLPXNR-XLIONFOSSA-N	435.546	1.501	70	50	IDIA	
Cc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(S(C)(=O)=O)CC3)c(O)n2n1	218219349	CJTBXMWKDXTLOZ-CQSZACIVSA-N	425.511	1.611	70	50	IDIA	
COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1coc2ccccc2c1=O	217716649	DJNMYLVRCRXZCX-MRXNPFEDSA-N	441.436	1.979	70	50	IDIA	biogenic
COC(=O)CC1CCN(C(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1	218247415	CEIRATDWYPCLNV-IBGZPJMESA-N	440.500	1.823	70	50	IDIA	
CCN1CCC[C@@H]1CNC(=O)CC[C@@H]1NC(=O)N(Cc2ccc(OC)c(OC)c2)C1=O	218213910	REEHNPYPCPJVNR-SJORKVTESA-N	432.521	1.505	70	50	IDIA	
COc1ccc(OS(=O)(=O)F)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1	1875374335	KVAAMVMRSZMFNS-UHFFFAOYSA-N	435.414	1.998	70	50	IDIA	
COC(=O)CC1CCN(C(=O)CC[C@@H]2NC(=O)N(Cc3ccc(OC)cc3)C2=O)CC1	218305481	QJSICWRQTOTQIM-SFHVURJKSA-N	431.489	1.698	70	50	IDIA	
CCN1CCC[C@@H]1CNC(=O)C[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	218278751	RUALSOWGHQKWFF-SJORKVTESA-N	432.521	1.157	70	50	IDIA	
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1O	217677840	GXTQURDESGBDGB-KRWDZBQOSA-N	433.457	1.890	70	50	IDIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1	217762680	WTCJKKKDUOSBGS-ICSRJNTNSA-N	425.485	1.268	70	50	IDIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)c1ccccc1	217763757	BVHZVEHOLMDNHG-DLBZAZTESA-N	425.441	1.466	70	50	IDIA	biogenic
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC[C@@H](C(=O)N4CCCC4)C3)C2=O)cc1	217671087	OMSNNICLCCDJLB-MJGOQNOKSA-N	427.501	1.830	70	50	IDIA	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@@H](C)c3nnc4ccccn34)C2=O)cc1	218321954	ILRDIIGDCWALPJ-YOEHRIQHSA-N	436.472	1.816	70	50	IDIA	
COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)cc(OC)c1OC	217735555	DBJBXZBUIBMHFA-NDONDOTQSA-N	441.440	1.934	70	50	IDIA	
COc1cc2c(cc1OC)-c1[nH]nc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c1C2	218599789	TUUNTFMZOQFUCE-UHFFFAOYSA-N	428.470	1.576	70	50	IDIA	
CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(OCC(N)=O)c2)CCO1	218130062	LOKQZUBXVBRMSH-ACJLOTCBSA-N	446.529	1.945	70	50	IDIA	
CCN1CCC[C@@H]1CNC(=O)CC[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	218378545	DRPSCVHHBIGXSV-MSOLQXFVSA-N	446.548	1.547	70	50	IDIA	
CCN1CCC[C@H]1CNC(=O)CC[C@@H]1NC(=O)N(Cc2ccc(OC)c(OC)c2)C1=O	218213988	REEHNPYPCPJVNR-IRXDYDNUSA-N	432.521	1.505	70	50	IDIA	
COCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217691716	ZXJTUGFXZVQMAB-HXUWFJFHSA-N	425.441	1.581	70	50	IDIA	biogenic
COc1ccccc1N1CCN(Cc2cc(=O)c(O)c(CN3CCN(C)CC3)o2)CC1	218479287	WBSJDJUTCCSNHU-UHFFFAOYSA-N	428.533	1.424	70	50	IDIA	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O	217783626	CCRSNTXXEVXXNR-HNNXBMFYSA-N	447.440	1.610	70	50	IDIA	biogenic
Cc1nc2sc([C@H](c3cccc(F)c3)N3CCN(S(C)(=O)=O)CC3)c(O)n2n1	218219281	CJTBXMWKDXTLOZ-AWEZNQCLSA-N	425.511	1.611	70	50	IDIA	
C[C@H](NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn12	218132845	OSVCGJSKDXLDSO-KSSFIOAISA-N	445.483	1.941	70	50	IDIA	
COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O	217620549	ACMPUGFAQBMYFY-INIZCTEOSA-N	431.441	1.644	70	50	IDIA	biogenic
CCOC(=O)[C@H](O)c1cc(OCOC)c(OS(=O)(=O)C(F)(F)F)c2c1OCO2	117009693	FKRGLWANGWXCFZ-SECBINFHSA-N	432.325	1.223	70	50	IDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCOCC3)[C@H]21	217624696	HORSARXHXRHROU-NRFANRHFSA-N	437.452	1.677	70	50	IDIA	biogenic
Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)NCCn1c(=O)c(O)nc2ccccc21	218458750	FJNPJSHQRATPME-MRXNPFEDSA-N	438.484	1.490	70	50	IDIA	
COc1cc(N2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)CC2=O)cc(OC)c1OC	218420044	CITVVMPDFVMORJ-SJORKVTESA-N	428.485	1.785	70	50	IDIA	
O=C(Nc1cccc(S(=O)(=O)F)c1)C1CCN(S(=O)(=O)N2CCCCC2)CC1	2325883621	DYLSAJMAVWNISZ-UHFFFAOYSA-N	433.527	1.726	70	50	IDIA	
COCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217737202	OPYCROPQFMLJMI-OAQYLSRUSA-N	439.468	1.971	70	50	IDIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	217597156	KSXPGDMDBZILQH-CKHWXHELSA-N	433.464	1.589	70	50	IDIA	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CCN(C)CC3)o1)CC2	217609567	GOVOJKNDFNXJOS-UHFFFAOYSA-N	429.517	1.668	70	50	IDIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1	217644343	NZYNUBLWEHOQJT-SESVDKBCSA-N	442.560	1.929	70	50	IDIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(N)=O)c2cc3cc4c(cc3[nH]c2=O)OCCO4)o1	217761771	CHSLOBRHXWOWJY-GFCCVEGCSA-N	428.397	1.112	70	50	IDIA	biogenic
NC(=O)CC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC(S(=O)(=O)F)CC1	2325887669	NDGVDEWCXKJTFG-KRWDZBQOSA-N	441.525	1.050	70	50	IDIA	
COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O	217841648	WKQNWKGTQRCXER-SLFFLAALSA-N	442.560	1.929	70	50	IDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCN3CCOCC3)C(C)(C)S[C@H]21	218478828	PNOXMCHGFLPXNR-FXAWDEMLSA-N	435.546	1.501	70	50	IDIA	
Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	218612858	XBFKUWPYXGMVDZ-ZDUSSCGKSA-N	425.411	1.910	70	50	IDIA	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)CCSC)C2=O)cc1OC	217748927	AAZIOVLUOKHVBB-GJZGRUSLSA-N	439.534	1.135	70	50	IDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)NCCN1CCOCC1	218478906	PNOXMCHGFLPXNR-PXNSSMCTSA-N	435.546	1.501	70	50	IDIA	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217639291	ODASSJKRCUSMID-KRWDZBQOSA-N	433.457	1.374	70	50	IDIA	biogenic
COc1ccccc1CCN1C[C@@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1=O	218172367	IPAOSYUWRCAYGO-AWEZNQCLSA-N	437.422	1.739	70	50	IDIA	
COC(=O)C[C@H](c1ccc2nccnc2c1)c1oc(CN2CCOCC2)cc(=O)c1O	218348815	HOXLJGUPTCYCIC-MRXNPFEDSA-N	425.441	1.816	70	50	IDIA	
COCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217691794	ZXJTUGFXZVQMAB-FQEVSTJZSA-N	425.441	1.581	70	50	IDIA	biogenic
Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	218612940	XBFKUWPYXGMVDZ-CYBMUJFWSA-N	425.411	1.910	70	50	IDIA	
COCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217737286	OPYCROPQFMLJMI-NRFANRHFSA-N	439.468	1.971	70	50	IDIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2ccccc2[nH]c1=O	217673057	AEJRHQBDAZZUFX-MRXNPFEDSA-N	440.452	1.714	70	50	IDIA	biogenic
COc1cc(N2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)CC2=O)cc(OC)c1OC	218420124	CITVVMPDFVMORJ-IRXDYDNUSA-N	428.485	1.785	70	50	IDIA	
COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O	217789500	NYHOVKOIJQODJM-YTQUADARSA-N	428.533	1.886	70	50	IDIA	biogenic
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O	218067998	CKFABBJJJGIYGR-OALUTQOASA-N	436.468	1.210	70	50	IDIA	biogenic
CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc(S(=O)(=O)F)c2)c1	2325884077	ODJSLXDSKHTOIV-UHFFFAOYSA-N	438.480	1.102	70	50	IDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCOCC3)[C@@H]21	217624782	HORSARXHXRHROU-OAQYLSRUSA-N	437.452	1.677	70	50	IDIA	biogenic
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(CCc2ccccn2)CC1	218286221	MBCWDNLIXXPHGE-UHFFFAOYSA-N	441.557	1.795	70	50	IDIA	
COc1cc2nc(C)n(CC(=O)NCCOc3ccccc3OC)c(=O)c2cc1OC	218190660	CQSUZKLVGBHAHH-UHFFFAOYSA-N	427.457	1.926	70	50	IDIA	
COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1coc2ccccc2c1=O	217716582	DJNMYLVRCRXZCX-INIZCTEOSA-N	441.436	1.979	70	50	IDIA	biogenic
CCN1CCC[C@H]1CNC(=O)C[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	218278808	RUALSOWGHQKWFF-IRXDYDNUSA-N	432.521	1.157	70	50	IDIA	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC	217875233	XRHKKAFHXWAIGY-ZWKOTPCHSA-N	441.484	1.754	70	50	IDIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	217880710	XUAMKDUZLHZIBX-ROUUACIJSA-N	441.484	1.234	70	50	IDIA	biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccc(F)cc2OC)ccc1=O	218208095	QYNUQKSXYNMSAA-IBGZPJMESA-N	439.443	1.959	70	50	IDIA	
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1O	217677915	GXTQURDESGBDGB-QGZVFWFLSA-N	433.457	1.890	70	50	IDIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC	217798475	GXEQVTQZJAXKND-SFHVURJKSA-N	441.484	1.621	70	50	IDIA	biogenic
CSCC[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O	217644621	AHKPTSWMZYYESS-YJBOKZPZSA-N	432.546	1.641	70	50	IDIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O	217948779	LWSXIKMFZVIJPR-LBPRGKRZSA-N	449.412	1.505	70	50	IDIA	biogenic
COc1ccc(CN2CCN(C(=O)CNc3nc(C)cc(C)n3)CC2)c(OC)c1OC	218473477	LJAGRQVHDBHNGS-UHFFFAOYSA-N	429.521	1.876	70	50	IDIA	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1	218512290	WGHAIKMWTZIKLF-OAHLLOKOSA-N	432.481	1.960	70	50	IDIA	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC	217765291	JNIWXKMFTOUYBB-DLBZAZTESA-N	427.457	1.364	70	50	IDIA	biogenic
O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCCc1nnc2ccccn12	218198348	DNBQCGAKJULEFF-INIZCTEOSA-N	440.891	1.942	70	50	IDIA	
COC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217776669	OBLKYGRJRUAPNI-FQEVSTJZSA-N	439.424	1.108	70	50	IDIA	biogenic
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cncc(OS(=O)(=O)F)c2)s1	1875387503	LLRXEXOVLFFZMU-CYBMUJFWSA-N	449.507	1.836	70	50	IDIA	
COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2ccccc2[nH]c1=O	217673148	AEJRHQBDAZZUFX-INIZCTEOSA-N	440.452	1.714	70	50	IDIA	biogenic
COCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217919517	HSIFAAFBDQGWIP-OAQYLSRUSA-N	439.468	1.971	70	50	IDIA	biogenic
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12	217762163	DDMXRBMHNURWSL-OKZBNKHCSA-N	442.516	1.607	70	50	IDIA	biogenic
CCN1CCC[C@H]1CNC(=O)CC[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	218378634	DRPSCVHHBIGXSV-ROUUACIJSA-N	446.548	1.547	70	50	IDIA	
CCOC(=O)[C@@H](O)c1cc(OCOC)c(OS(=O)(=O)C(F)(F)F)c2c1OCO2	117009691	FKRGLWANGWXCFZ-VIFPVBQESA-N	432.325	1.223	70	50	IDIA	
COc1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-n1cnnn1	218355695	CMFAFHPSDQYMNW-MRXNPFEDSA-N	425.401	1.928	70	50	IDIA	
COC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217776578	OBLKYGRJRUAPNI-HXUWFJFHSA-N	439.424	1.108	70	50	IDIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCN(CCc2ccccn2)CC1	218121835	VYNJZYRRWMAPRM-IBGZPJMESA-N	425.489	1.262	70	50	IDIA	
Cc1noc(C)c1CN1CCN(C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)CC1	217757497	BTUFVFHFKMUKRI-IBGZPJMESA-N	425.489	1.467	70	50	IDIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217925786	BCOFNONTTODPIQ-INIZCTEOSA-N	433.457	1.890	70	50	IDIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217721669	WDETXBXYYFYGQN-HNNXBMFYSA-N	449.456	1.595	70	50	IDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCCN1CCOCC1	218478979	PNOXMCHGFLPXNR-YLJYHZDGSA-N	435.546	1.501	70	50	IDIA	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1	218512383	WGHAIKMWTZIKLF-HNNXBMFYSA-N	432.481	1.960	70	50	IDIA	
Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)N1CCN(S(=O)(=O)C(C)C)CC1	218598987	MSHCWKINKAWRCU-QGZVFWFLSA-N	425.551	1.140	70	50	IDIA	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1	217778226	QEQVSDCKIMZPHV-ICSRJNTNSA-N	425.485	1.616	70	50	IDIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	217699633	HUDGZKHOKLTZCH-HZNUMKHLSA-N	435.411	1.986	70	50	IDIA	
CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCC(N)=O)c2)CCO1	218130142	LOKQZUBXVBRMSH-SCLBCKFNSA-N	446.529	1.945	70	50	IDIA	
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(CCc2ccncc2)CC1	218228411	TXQOHBJWUNAZJK-UHFFFAOYSA-N	441.557	1.795	70	50	IDIA	
COC(=O)CC1CCN(C(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3OC)C2=O)CC1	218421995	IOBBICLMLRCGPL-KRWDZBQOSA-N	431.489	1.698	70	50	IDIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1	218241541	YFSDVCMVQABLJA-INIZCTEOSA-N	448.453	1.769	70	50	IDIA