smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	17263588	CWVRJTMFETXNAD-YRKFRAOSSA-N	354.311	-0.646	10	50	FBCA	biogenic,in-vivo
O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O	31154929	GYFFKZTYYAFCTR-AVXJPILUSA-N	354.311	-0.646	10	50	FBCA	biogenic,in-vitro
CCN1C(=O)/C(=C/Nc2ccc(S(N)(=O)=O)cc2)C(=O)NC1=S	13125470	FAAYZVNICAYAQN-JXMROGBWSA-N	354.413	-0.107	10	50	FBCA	aggregator
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O	1529781	CWVRJTMFETXNAD-PNQZTZQXSA-N	354.311	-0.646	10	50	FBCA	biogenic,in-vitro
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)C[C@H]1O	245204764	GYFFKZTYYAFCTR-TVIROZFPSA-N	354.311	-0.646	10	50	FBCA	biogenic
Nc1ccc(CNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1	2575017	PMUVNAUPWLXPSA-MJFSBKNWSA-N	372.385	-0.368	10	50	FBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	4096248	CWVRJTMFETXNAD-NXLLHMKUSA-N	354.311	-0.646	10	50	FBCA	biogenic,in-vitro
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	409421828	CWVRJTMFETXNAD-BMNNCGMMSA-N	354.311	-0.646	10	50	FBCA	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1857790325	RMCFMPMNMQZHSF-PEDHHIEDSA-N	372.334	-0.047	10	50	FBCA	
COC(=O)[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33376675	PMUZMIKGOMUGFG-HHHUOAJASA-N	359.291	-0.010	10	50	FBCA	in-vitro
O=C(/C=C/c1ccc(O)c(O)c1)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1	100059665	GWTUHAXUUFROTF-JUHZACGLSA-N	354.311	-0.646	10	50	FBCA	biogenic,in-vitro
O=C(CN1CCNCC1=O)NCc1ccc(N2CCC(O)CC2)c(F)c1	238154245	MHZIETHHEXBBNR-UHFFFAOYSA-N	364.421	-0.165	10	50	FBCA	
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	6482465	MZNIJRAPCCELQX-AWOKGZDASA-N	368.338	-0.558	10	50	FBCA	biogenic,in-vitro
Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	5161863	PMUVNAUPWLXPSA-LSCFUAHRSA-N	372.385	-0.368	10	50	FBCA	
CC(=O)N[C@H]1[C@H](N=[N+]=[N-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33362831	RMCFMPMNMQZHSF-DHGKCCLASA-N	372.334	-0.047	10	50	FBCA	in-vitro
CN(C)c1ccc(/C=c2/sc3nc4c(c(=O)[nH]c(=O)n4C)n3c2=O)cc1	22017738	XRJXWZNQKJTILC-DHZHZOJOSA-N	369.406	-0.090	10	50	FBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O	1599733	CWVRJTMFETXNAD-JURSRTDWSA-N	354.311	-0.646	10	50	FBCA	endogenous,in-man
O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O	14922903	COZMWVAACFYLBI-XJEVXTIOSA-N	356.239	-0.314	10	50	FBCA	endogenous,in-man
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\NC(CO)(CO)CO	5635662	GBFLLINKZCAFII-WZUFQYTHSA-N	369.761	-0.888	10	50	FBCA	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1N=[N+]=[N-]	35636381	RMCFMPMNMQZHSF-XHJNMGKDSA-N	372.334	-0.047	10	50	FBCA	in-vitro
CCOc1ccc(N2C(=O)NC(=O)/C(=C\NC(C)(CO)CO)C2=O)cc1	100332706	BAFRQJQVFVUNMJ-MDWZMJQESA-N	363.370	-0.115	10	50	FBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	2138728	CWVRJTMFETXNAD-JUHZACGLSA-N	354.311	-0.646	10	50	FBCA	endogenous,investigational
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@@H]1O	3947475	CWVRJTMFETXNAD-FWCWNIRPSA-N	354.311	-0.646	10	50	FBCA	endogenous,in-man
O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@@H](O)CC(O)(C(=O)O)C[C@@H]1O	33830038	GYFFKZTYYAFCTR-YMQLDNTMSA-N	354.311	-0.646	10	50	FBCA	biogenic,in-vitro
O=C1NC(=O)C(=CNCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N1	19907389	XYELICXIDBZGQA-UHFFFAOYSA-N	371.397	-0.716	10	50	FBCA	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/NC(CO)(CO)CO	100647012	GBFLLINKZCAFII-VZUCSPMQSA-N	369.761	-0.888	10	50	FBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O	100038257	GYFFKZTYYAFCTR-JUHZACGLSA-N	354.311	-0.646	10	50	FBCA	endogenous,in-man
CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	44960215	RMCFMPMNMQZHSF-XVIXHAIJSA-N	372.334	-0.047	10	50	FBCA	in-vitro