smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1OC	217610073	FJOHLKGSWGSLLH-IBGZPJMESA-N	497.548	2.159	70	50	JEIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC	217698782	OZFVKUCEEDTWGL-SLFFLAALSA-N	472.586	2.285	70	50	JEIA	biogenic
COCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217779441	DGYPXYYSZMJLBF-QFIPXVFZSA-N	453.495	2.361	70	50	JEIA	biogenic
O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12	217840840	PZDJQUNSZMDEKQ-YUXAGFNASA-N	451.571	2.402	70	50	JEIA	biogenic
CCN1CCC[C@H]1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	218084868	BVKXZOKRJLPNKP-UPCLLVRISA-N	478.549	2.419	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@H]3CCCO3)[C@@H]21	217666481	ZXMQUSYWPJYXBQ-JLCFBVMHSA-N	451.479	2.114	70	50	JEIA	biogenic
CCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	217696929	SSFUJXVYTPCDRT-CKRAVPEWSA-N	497.573	2.393	70	50	JEIA	
COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OCC(N)=O	218080985	VOIUICAOIWQVBF-CYBMUJFWSA-N	467.430	2.323	70	50	JEIA	biogenic
COc1cc(OC)c([C@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1OC	218552141	SPNBRAOQXPUYIS-INIZCTEOSA-N	453.495	2.262	70	50	JEIA	
CSCC[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1	218229395	PXKDTDKQJSZKRH-HOTGVXAUSA-N	458.005	2.407	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCn3ccnc3)[C@H]21	217671330	QHMLPIXSCDKVRP-QHCPKHFHSA-N	475.505	2.222	70	50	JEIA	biogenic
CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccc(OCCc2ccc(OC)cc2)cc1	218147264	WSOWDXGKMCTWPY-HXUWFJFHSA-N	467.522	2.446	70	50	JEIA	
COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OCC(N)=O	218042491	ZPAAQACJMMLBMO-ZDUSSCGKSA-N	467.430	2.323	70	50	JEIA	biogenic
COC(=O)[C@H](CCSC)NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O	218157583	DSNDHKPZGBMEST-HNNXBMFYSA-N	454.346	2.084	70	50	JEIA	
CCn1ncc2c(C(=O)N3C[C@H](S(=O)(=O)F)C[C@H]3C(=O)OC)cc(-c3ccccc3)nc21	1875368279	GCQXKSXLURFWDW-KDOFPFPSSA-N	460.487	2.174	70	50	JEIA	
CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(OCCc2ccc(OC)cc2)cc1	218147350	WSOWDXGKMCTWPY-FQEVSTJZSA-N	467.522	2.446	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCOCC3)[C@H]21	217866215	XQGLCSQBUIXVMD-QFIPXVFZSA-N	451.479	2.068	70	50	JEIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC	217828627	ACELBKGNJDZVHY-IBGZPJMESA-N	455.511	2.011	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@H]3CCCO3)[C@H]21	217666395	ZXMQUSYWPJYXBQ-PEBXRYMYSA-N	451.479	2.114	70	50	JEIA	biogenic
CCn1ncc2c(C(=O)N3C[C@H](S(=O)(=O)F)C[C@@H]3C(=O)OC)cc(-c3ccccc3)nc21	1875368281	GCQXKSXLURFWDW-RDTXWAMCSA-N	460.487	2.174	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccn3C)[C@@H]21	218031362	QGSCBHQLIDZWPJ-HSZRJFAPSA-N	460.490	2.474	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCn3cccc3)[C@@H]21	218060512	IFBFAAZGFTXLDS-HSZRJFAPSA-N	460.490	2.437	70	50	JEIA	biogenic
COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OCC(N)=O	218042563	ZPAAQACJMMLBMO-CYBMUJFWSA-N	467.430	2.323	70	50	JEIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1OC	218304501	JBAREWRAIJXBAO-GHTZIAJQSA-N	453.495	2.114	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC3CCOCC3)[C@@H]21	217843813	DLZZZRMJORCWRH-HSZRJFAPSA-N	465.506	2.361	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCCO3)[C@@H]21	217666308	ZXMQUSYWPJYXBQ-RCDICMHDSA-N	451.479	2.114	70	50	JEIA	biogenic
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(COc2ccccc2Cl)no1	217715947	QXOBVRVJFKPIJU-INIZCTEOSA-N	469.885	2.449	70	50	JEIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	217597475	WLSNEQRAVQHCFH-KGPRRQHISA-N	493.585	2.322	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCn3ccnc3)[C@@H]21	217671403	QHMLPIXSCDKVRP-HSZRJFAPSA-N	475.505	2.222	70	50	JEIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC	217732972	SZJRKITVRBMKNW-PCCBWWKXSA-N	486.613	2.328	70	50	JEIA	biogenic
COc1cc([C@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc(OC)c1OC	218599087	QXCOFZQENAXMHJ-INIZCTEOSA-N	453.495	2.262	70	50	JEIA	
CSCC[C@H](NC(=O)CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn12	218331190	WEKJRVIFLCSCDZ-HOTGVXAUSA-N	456.528	2.134	70	50	JEIA	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1OC	218304448	JBAREWRAIJXBAO-RXVVDRJESA-N	453.495	2.114	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCOCC3)[C@@H]21	217868134	HOKXIFMAVDOZQS-HSZRJFAPSA-N	465.506	2.458	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccn3C)[C@H]21	218031294	QGSCBHQLIDZWPJ-QHCPKHFHSA-N	460.490	2.474	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(-c2nc(Cn3cncn3)n[nH]2)cc1	218301493	OOEVIWVCBHLFLH-KRWDZBQOSA-N	475.465	2.369	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nc(Cn3cncn3)n[nH]2)c1	218134663	WUINQCZPNADCAW-QGZVFWFLSA-N	475.465	2.369	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3nc(C)no3)[C@@H]21	217598167	HOEOGTZEWAUDAK-HSZRJFAPSA-N	491.504	2.259	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3nc(C)no3)[C@H]21	217598092	HOEOGTZEWAUDAK-QHCPKHFHSA-N	491.504	2.259	70	50	JEIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)C2=O)cc1	218348995	BDQHQOCXODKOJJ-OALUTQOASA-N	464.526	2.452	70	50	JEIA	
COCCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	218081211	RRGDXUNAPADPMG-IBGZPJMESA-N	499.564	2.038	70	50	JEIA	biogenic
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1	218208208	AUGPFJYXCUPFOY-HNNXBMFYSA-N	463.475	2.220	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nc(Cn3cncn3)n[nH]2)c1	218134746	WUINQCZPNADCAW-KRWDZBQOSA-N	475.465	2.369	70	50	JEIA	
C[C@H](NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn12	218268212	IESGBPWHJRGNBW-KXBFYZLASA-N	459.510	2.331	70	50	JEIA	
O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCn2c(nnc2C(F)(F)F)C1	218246438	XSWMFZYYAJFVHU-UHFFFAOYSA-N	490.486	2.294	70	50	JEIA	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@@H](CCSC)c3nnc4ccccn34)C2=O)cc1	218325928	VRSCJHHRDUBAJH-OALUTQOASA-N	496.593	2.202	70	50	JEIA	
COc1cc([C@@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc(OC)c1OC	218599161	QXCOFZQENAXMHJ-MRXNPFEDSA-N	453.495	2.262	70	50	JEIA	
COc1cc(OC)c([C@@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1OC	218552214	SPNBRAOQXPUYIS-MRXNPFEDSA-N	453.495	2.262	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCOCC3)[C@H]21	217868037	HOKXIFMAVDOZQS-QHCPKHFHSA-N	465.506	2.458	70	50	JEIA	biogenic
CCn1ncc2c(C(=O)N3C[C@@H](S(=O)(=O)F)C[C@H]3C(=O)OC)cc(-c3ccccc3)nc21	1875368280	GCQXKSXLURFWDW-KSSFIOAISA-N	460.487	2.174	70	50	JEIA	
COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCN(c4ccccc4OC)CC3)C2=O)cc1	218489232	FLFPMCXKIXENER-IBGZPJMESA-N	452.511	2.258	70	50	JEIA	
COc1ccc([C@@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)c(OC)c1OC	218608898	HPECRPPPAMTTJB-MRXNPFEDSA-N	453.495	2.262	70	50	JEIA	
COCCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217785423	FUWAGTHBIPHQSL-JOCHJYFZSA-N	453.495	2.361	70	50	JEIA	biogenic
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	217861813	ACQVMOWDEFAVSV-FQEVSTJZSA-N	459.506	2.030	70	50	JEIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)C2=O)cc1	218237378	XUUDDFULGXUQJP-PMACEKPBSA-N	478.553	2.495	70	50	JEIA	
COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OCC(N)=O	218080907	VOIUICAOIWQVBF-ZDUSSCGKSA-N	467.430	2.323	70	50	JEIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	217598804	GAAPDSWHBIEVAT-CFYSLPTISA-N	467.909	2.243	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCCO3)[C@H]21	217666228	ZXMQUSYWPJYXBQ-FPTDNZKUSA-N	451.479	2.114	70	50	JEIA	biogenic
CSCC[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1	218229339	PXKDTDKQJSZKRH-JKSUJKDBSA-N	458.005	2.407	70	50	JEIA	
COC(=O)c1cc2c(nc1OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC2	309881293	ACWOIEXBKWZXFS-UHFFFAOYSA-N	454.423	2.432	70	50	JEIA	
COCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217779354	DGYPXYYSZMJLBF-JOCHJYFZSA-N	453.495	2.361	70	50	JEIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@@H](CCSC)c3nnc4ccccn34)C2=O)cc1	218147161	BXHRLKZONJYVSU-ROUUACIJSA-N	482.566	2.159	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3c[nH]cn3)[C@@H]21	217673334	JIZXTPSMGPORLD-HSZRJFAPSA-N	475.505	2.291	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC3CCOCC3)[C@H]21	217843723	DLZZZRMJORCWRH-QHCPKHFHSA-N	465.506	2.361	70	50	JEIA	biogenic
CSCC[C@H](NC(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)c1nnc2ccccn12	218380346	UXUFLRJVIRFWLY-ROUUACIJSA-N	466.567	2.193	70	50	JEIA	
CCOC(=O)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	217696839	SSFUJXVYTPCDRT-WKVINZIJSA-N	497.573	2.393	70	50	JEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCOCC3)[C@@H]21	217866283	XQGLCSQBUIXVMD-JOCHJYFZSA-N	451.479	2.068	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3c[nH]cn3)[C@H]21	217673248	JIZXTPSMGPORLD-QHCPKHFHSA-N	475.505	2.291	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(-c2nc(Cn3cncn3)n[nH]2)cc1	218301449	OOEVIWVCBHLFLH-QGZVFWFLSA-N	475.465	2.369	70	50	JEIA	
COCCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217785507	FUWAGTHBIPHQSL-QFIPXVFZSA-N	453.495	2.361	70	50	JEIA	biogenic
CCN1CCC[C@@H]1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	218084778	BVKXZOKRJLPNKP-VOIUYBSRSA-N	478.549	2.419	70	50	JEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCn3cccc3)[C@H]21	218060438	IFBFAAZGFTXLDS-QHCPKHFHSA-N	460.490	2.437	70	50	JEIA	biogenic
COc1cc2c(cc1OC)CN(C(=O)Cn1c(C)nc3cc(OC)c(OC)cc3c1=O)CC2	217637416	ZEBPOMWGYXTIPV-UHFFFAOYSA-N	453.495	2.324	70	50	JEIA	biogenic
COc1ccc(CCc2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1OC	217863616	AKDCGQGLPMOAQR-KRWDZBQOSA-N	478.509	2.077	70	50	JEIA	biogenic
CCn1ncc2c(C(=O)N3C[C@@H](S(=O)(=O)F)C[C@@H]3C(=O)OC)cc(-c3ccccc3)nc21	1875368278	GCQXKSXLURFWDW-KBXCAEBGSA-N	460.487	2.174	70	50	JEIA	
O=C1N[C@@H](CCC(=O)N2CCN(CCOc3ccccc3Cl)CC2)C(=O)Nc2ccccc21	217905143	LCXSDXQQTSCSIY-FQEVSTJZSA-N	470.957	2.394	70	50	JEIA	biogenic
CCOC(=O)c1ccn(-c2cccc(CNS(=O)(=O)c3ccc(S(=O)(=O)F)cc3)c2)n1	2325885111	WLOHAMJKEVEKJT-UHFFFAOYSA-N	467.500	2.186	70	50	JEIA	
COc1ccc([C@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)c(OC)c1OC	218608827	HPECRPPPAMTTJB-INIZCTEOSA-N	453.495	2.262	70	50	JEIA