smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(=O)cc(CN4CCCCC4)n3C)CC2)cc1	218535739	WUGWTDLYHSGYGR-UHFFFAOYSA-N	490.626	1.592	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCNc3ncccn3)[C@@H]21	217659602	QJCQHBPHJDHIAA-JOCHJYFZSA-N	488.504	1.837	70	50	JDIA	biogenic
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3C[C@H](S(=O)(=O)F)C[C@@H]3C(=O)OC)cc2)c1C	2325887672	NNDQNVMRPLSTSA-IEBWSBKVSA-N	495.529	1.650	70	50	JDIA	
CS(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)CC1	218162523	WXKKERMDRYZKGI-OAQYLSRUSA-N	468.535	1.295	70	50	JDIA	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC	217631508	JJOKBCSPXZBUFP-GBESFXJTSA-N	458.559	1.895	70	50	JDIA	biogenic
O=C(CCOCCOCCOCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F	110715828	NTHCDRJWHPEQDJ-UHFFFAOYSA-N	467.343	1.652	70	50	JDIA	
COC(=O)[C@@H]1C[C@@H](S(=O)(=O)F)CN1C(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1	2325887675	ODBWYBURGMUMJF-NEPJUHHUSA-N	466.940	1.696	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCOCC3)[C@@H]21	217603604	VFOYLGDLDHHSPQ-HSZRJFAPSA-N	480.521	1.267	70	50	JDIA	biogenic
CS(=O)(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)CC1	218298191	CSCRBDQGMDHIPG-QFIPXVFZSA-N	482.562	1.685	70	50	JDIA	
CS(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)CC1	218162603	WXKKERMDRYZKGI-NRFANRHFSA-N	468.535	1.295	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCOCC3)[C@H]21	217663001	OUSMNNJVOAYMIH-DEOSSOPVSA-N	494.548	1.657	70	50	JDIA	biogenic
COc1ccccc1OCCN1CCN(C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)CC1	218157192	QPOPGKVDCPVTDL-FQEVSTJZSA-N	466.538	1.749	70	50	JDIA	
CC(C)S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3cccc4ccccc34)C2=O)CC1	218516753	IXMGHXREHSBWBH-SFHVURJKSA-N	458.540	1.537	70	50	JDIA	
CCOC(=O)Cn1nnc(-c2cccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)c2)n1	218175003	DTADQYHFLJSALW-SFHVURJKSA-N	477.481	1.373	70	50	JDIA	
O=c1cc(CN2CCCCC2)oc(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)c1O	218530736	SUTQGAOCBMCERP-UHFFFAOYSA-N	454.593	1.180	70	50	JDIA	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)CCSC)C2=O)cc1OC	217600365	FUIGLWCWHWJBLX-HOTGVXAUSA-N	453.561	1.177	70	50	JDIA	biogenic
COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2ccc(OC)cc2[nH]c1=O	217765782	OVGMYIBVDKJHGY-KRWDZBQOSA-N	470.478	1.723	70	50	JDIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12	217743639	WSGKEUMMWFYOAF-GBESFXJTSA-N	456.543	1.997	70	50	JDIA	biogenic
COc1cc2ncn(CC(=O)N[C@H](CCSC)C(=O)NCc3ccco3)c(=O)c2cc1OC	216694757	YLOQDQWSUFNPHK-MRXNPFEDSA-N	474.539	1.561	70	50	JDIA	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(O)nc2cc(Cl)ccc21	217646864	UUGOINFXSPWNAS-HNNXBMFYSA-N	469.885	1.403	70	50	JDIA	biogenic
COC(=O)[C@@H]1C[C@H](S(=O)(=O)F)CN1C(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1	2325887677	ODBWYBURGMUMJF-RYUDHWBXSA-N	466.940	1.696	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCN3CCOCC3)[C@@H]21	218064139	MEWRPWHRRGTVEN-XMMPIXPASA-N	494.548	1.657	70	50	JDIA	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	217804574	GUUNUBBIOROIEF-OALUTQOASA-N	455.511	1.277	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nnn(CC(N)=O)n2)c1	218338693	WLYUZBHFMGXGNH-HNNXBMFYSA-N	452.427	1.083	70	50	JDIA	
COC(=O)CNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217632642	LLFXVDBKVSXYDZ-QFIPXVFZSA-N	467.478	1.888	70	50	JDIA	biogenic
COC(=O)CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217908641	IUVXVIUQXDFXEY-QFIPXVFZSA-N	467.478	1.888	70	50	JDIA	biogenic
COC(=O)[C@H]1C[C@H](S(=O)(=O)F)CN1C(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1	2325887676	ODBWYBURGMUMJF-NWDGAFQWSA-N	466.940	1.696	70	50	JDIA	
O=C(CN1C(=O)c2ccccc2Sc2ncccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	218242347	QHNQGTSYJGCIFM-MRXNPFEDSA-N	472.592	1.524	70	50	JDIA	
COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O	217688572	GVYJUAZSTLOEPE-INIZCTEOSA-N	471.462	1.988	70	50	JDIA	biogenic
CCOC(=O)C(CCS(=O)(=O)F)(CCS(=O)(=O)F)C(=O)c1ccc([N+](=O)[O-])cc1	96022475	DIBDCQFRKVZFFX-UHFFFAOYSA-N	457.429	1.706	70	50	JDIA	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1OC	217726004	REQQXXMYGWINDI-SLFFLAALSA-N	472.586	1.938	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCCC3=O)[C@@H]21	217697259	WHRXFAYBHLAFFF-XMMPIXPASA-N	492.532	1.947	70	50	JDIA	biogenic
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)c1	2325886018	PCWAYGJWVCSSKS-UHFFFAOYSA-N	460.509	1.012	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCOCC3)[C@H]21	217603525	VFOYLGDLDHHSPQ-QHCPKHFHSA-N	480.521	1.267	70	50	JDIA	biogenic
COC(=O)CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217908576	IUVXVIUQXDFXEY-JOCHJYFZSA-N	467.478	1.888	70	50	JDIA	biogenic
O=C(NCCNC(=O)Nc1ccccc1S(=O)(=O)F)Nc1ccccc1S(=O)(=O)F	100816988	MYFJZLMKTNUTAR-UHFFFAOYSA-N	462.456	1.946	70	50	JDIA	
COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(S(C)(=O)=O)CC2)c1OC	218146472	RVAYUNFBEUFTAR-OAHLLOKOSA-N	467.573	1.489	70	50	JDIA	
CS(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCN(c4ccc(Cl)cc4)CC3)c2=O)CC1	218423932	YLLFCUKKLYFEQR-UHFFFAOYSA-N	497.017	1.398	70	50	JDIA	
COc1ccc(CCc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1OC	217620355	AGCVJFDZCYTURO-INIZCTEOSA-N	464.482	1.686	70	50	JDIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217658300	BEUPBGDDBICJLL-INIZCTEOSA-N	463.483	1.898	70	50	JDIA	biogenic
O=C(c1cccc(S(=O)(=O)F)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	2325885108	VMTUWDBRTHXKKJ-UHFFFAOYSA-N	457.461	1.400	70	50	JDIA	
COC(=O)[C@H]1C[C@@H](S(=O)(=O)F)CN1C(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1	2325887678	ODBWYBURGMUMJF-VXGBXAGGSA-N	466.940	1.696	70	50	JDIA	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	217688772	QMIVCMNIAGSGAQ-PMACEKPBSA-N	469.538	1.667	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nnn(CC(N)=O)n2)c1	218338610	WLYUZBHFMGXGNH-OAHLLOKOSA-N	452.427	1.083	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2)c1	218339630	WBOPTLUYGGSRAZ-QGZVFWFLSA-N	453.451	1.516	70	50	JDIA	
O=C1N[C@@H](CCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)C(=O)Nc2ccccc21	217746185	WBAYUAIFVAMWOA-FQEVSTJZSA-N	474.521	1.098	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCCC3=O)[C@H]21	217623694	YECGGOXIVOWKGS-QHCPKHFHSA-N	478.505	1.557	70	50	JDIA	biogenic
COC(=O)Cc1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1C(=O)OC	217739562	AVDZQYSRHZBAHW-LBPRGKRZSA-N	460.468	1.115	70	50	JDIA	biogenic
COC(=O)CNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217632574	LLFXVDBKVSXYDZ-JOCHJYFZSA-N	467.478	1.888	70	50	JDIA	biogenic
COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(S(C)(=O)=O)CC2)c1OC	218146421	RVAYUNFBEUFTAR-HNNXBMFYSA-N	467.573	1.489	70	50	JDIA	
O=C(CN1C(=O)c2ccccc2Sc2ncccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	218242399	QHNQGTSYJGCIFM-INIZCTEOSA-N	472.592	1.524	70	50	JDIA	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2CCOCC2)cc(=O)c1O	218321457	DKIRIPVOYLXANQ-MRXNPFEDSA-N	457.483	1.063	70	50	JDIA	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H](C)c3nnc4ccccn34)C2=O)cc1	218289832	GEXWSFFBIPIHDC-YJBOKZPZSA-N	450.499	1.858	70	50	JDIA	
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1oc(CN2CCOCC2)cc(=O)c1O	218016653	SBWJLIVGADMGCW-KRWDZBQOSA-N	461.467	1.424	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3c[nH]cn3)[C@@H]21	217739751	MPTZPOOXSCCUNO-JOCHJYFZSA-N	461.478	1.901	70	50	JDIA	biogenic
COC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O	217875539	UBGUXTOQUVTLAY-KRWDZBQOSA-N	470.478	1.723	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2)c1	218339701	WBOPTLUYGGSRAZ-KRWDZBQOSA-N	453.451	1.516	70	50	JDIA	
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	218169633	OFBXQHIRYOMTGH-FQEVSTJZSA-N	470.551	1.271	70	50	JDIA	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2CCOCC2)cc(=O)c1O	218321529	DKIRIPVOYLXANQ-INIZCTEOSA-N	457.483	1.063	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCOCC3)[C@@H]21	217663083	OUSMNNJVOAYMIH-XMMPIXPASA-N	494.548	1.657	70	50	JDIA	biogenic
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	218262073	YDGCKVWVPYHXMY-NRFANRHFSA-N	484.578	1.661	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCN3CCOCC3)[C@H]21	218064051	MEWRPWHRRGTVEN-DEOSSOPVSA-N	494.548	1.657	70	50	JDIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2ccc(OC)cc2[nH]c1=O	217765710	OVGMYIBVDKJHGY-QGZVFWFLSA-N	470.478	1.723	70	50	JDIA	biogenic
COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	217658213	BEUPBGDDBICJLL-MRXNPFEDSA-N	463.483	1.898	70	50	JDIA	biogenic
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1oc(CN2CCOCC2)cc(=O)c1O	218016557	SBWJLIVGADMGCW-QGZVFWFLSA-N	461.467	1.424	70	50	JDIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O	217875627	UBGUXTOQUVTLAY-QGZVFWFLSA-N	470.478	1.723	70	50	JDIA	biogenic
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3C[C@@H](S(=O)(=O)F)C[C@H]3C(=O)OC)cc2)c1C	2325887671	NNDQNVMRPLSTSA-HKUYNNGSSA-N	495.529	1.650	70	50	JDIA	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC	217668418	QFNSRFPXSTUJCU-RBUKOAKNSA-N	455.511	1.797	70	50	JDIA	biogenic
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(O)nc2cc(Cl)ccc21	218259351	PVWJRHMGWHVNGR-HNNXBMFYSA-N	455.858	1.013	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCNc3ncccn3)[C@H]21	217659515	QJCQHBPHJDHIAA-QFIPXVFZSA-N	488.504	1.837	70	50	JDIA	biogenic
COC(=O)CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217883301	DFVFAGUNYSCQMA-NRFANRHFSA-N	453.451	1.498	70	50	JDIA	biogenic
COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)occ(CN4CCCCC4)c3=O)CC2)cc1	218463989	NWFQATOGDOBDJP-UHFFFAOYSA-N	477.583	1.846	70	50	JDIA	
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3C[C@H](S(=O)(=O)F)C[C@H]3C(=O)OC)cc2)c1C	2325887673	NNDQNVMRPLSTSA-MJGOQNOKSA-N	495.529	1.650	70	50	JDIA	
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3C[C@@H](S(=O)(=O)F)C[C@@H]3C(=O)OC)cc2)c1C	2325887674	NNDQNVMRPLSTSA-PKOBYXMFSA-N	495.529	1.650	70	50	JDIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3c[nH]cn3)[C@H]21	217739668	MPTZPOOXSCCUNO-QFIPXVFZSA-N	461.478	1.901	70	50	JDIA	biogenic
O=S(=O)(F)c1cccc(S(=O)(=O)NCc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	2325885117	YJDHIHWOVPLKAD-UHFFFAOYSA-N	476.573	1.998	70	50	JDIA	
COc1ccc(-c2noc(CNC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n2)cc1OC	217606745	BLWXZZXWMRZQAE-INIZCTEOSA-N	465.466	1.901	70	50	JDIA	biogenic
COC(=O)CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217883230	DFVFAGUNYSCQMA-OAQYLSRUSA-N	453.451	1.498	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCCC3=O)[C@@H]21	217623789	YECGGOXIVOWKGS-HSZRJFAPSA-N	478.505	1.557	70	50	JDIA	biogenic
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O	218059110	NTTWRAAMPRYYDG-PMACEKPBSA-N	450.495	1.600	70	50	JDIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	217728396	JJOAUEGJUWRFAL-OALUTQOASA-N	455.511	1.624	70	50	JDIA	biogenic
CS(=O)(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)CC1	218298144	CSCRBDQGMDHIPG-JOCHJYFZSA-N	482.562	1.685	70	50	JDIA	
COC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O	217688653	GVYJUAZSTLOEPE-MRXNPFEDSA-N	471.462	1.988	70	50	JDIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCCC3=O)[C@H]21	217697160	WHRXFAYBHLAFFF-DEOSSOPVSA-N	492.532	1.947	70	50	JDIA	biogenic