smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCOCC3)[C@@H]21	ZINC000217603604	569880511	/nfs/dbraw/zinc/88/05/11/569880511.db2.gz	VFOYLGDLDHHSPQ-HSZRJFAPSA-N	0	0	480.521	1.267	50	70	biogenic	JDIARN
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	ZINC000217728396	569881235	/nfs/dbraw/zinc/88/12/35/569881235.db2.gz	JJOAUEGJUWRFAL-OALUTQOASA-N	0	0	455.511	1.624	50	70	biogenic	JDIARN
COC(=O)CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21	ZINC000217883230	569881997	/nfs/dbraw/zinc/88/19/97/569881997.db2.gz	DFVFAGUNYSCQMA-OAQYLSRUSA-N	0	0	453.451	1.498	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCN3CCOCC3)[C@@H]21	ZINC000218064139	569882630	/nfs/dbraw/zinc/88/26/30/569882630.db2.gz	MEWRPWHRRGTVEN-XMMPIXPASA-N	0	0	494.548	1.657	50	70	biogenic	JDIARN
O=c1cc(CN2CCCCC2)oc(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)c1O	ZINC000218530736	569883397	/nfs/dbraw/zinc/88/33/97/569883397.db2.gz	SUTQGAOCBMCERP-UHFFFAOYSA-N	0	0	454.593	1.180	50	70		JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCCC3=O)[C@H]21	ZINC000217623694	569880667	/nfs/dbraw/zinc/88/06/67/569880667.db2.gz	YECGGOXIVOWKGS-QHCPKHFHSA-N	0	0	478.505	1.557	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCNc3ncccn3)[C@@H]21	ZINC000217659602	569880856	/nfs/dbraw/zinc/88/08/56/569880856.db2.gz	QJCQHBPHJDHIAA-JOCHJYFZSA-N	0	0	488.504	1.837	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2)c1	ZINC000218339701	569883260	/nfs/dbraw/zinc/88/32/60/569883260.db2.gz	WBOPTLUYGGSRAZ-KRWDZBQOSA-N	0	0	453.451	1.516	50	70		JDIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC	ZINC000217668418	569880969	/nfs/dbraw/zinc/88/09/69/569880969.db2.gz	QFNSRFPXSTUJCU-RBUKOAKNSA-N	0	0	455.511	1.797	50	70	biogenic	JDIARN
COC(=O)Cc1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1C(=O)OC	ZINC000217739562	569881320	/nfs/dbraw/zinc/88/13/20/569881320.db2.gz	AVDZQYSRHZBAHW-LBPRGKRZSA-N	0	0	460.468	1.115	50	70	biogenic	JDIARN
COC(=O)CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21	ZINC000217908576	569882037	/nfs/dbraw/zinc/88/20/37/569882037.db2.gz	IUVXVIUQXDFXEY-JOCHJYFZSA-N	0	0	467.478	1.888	50	70	biogenic	JDIARN
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218016557	569882418	/nfs/dbraw/zinc/88/24/18/569882418.db2.gz	SBWJLIVGADMGCW-QGZVFWFLSA-N	0	0	461.467	1.424	50	70	biogenic	JDIARN
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218016653	569882437	/nfs/dbraw/zinc/88/24/37/569882437.db2.gz	SBWJLIVGADMGCW-KRWDZBQOSA-N	0	0	461.467	1.424	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nnn(CC(N)=O)n2)c1	ZINC000218338610	569883231	/nfs/dbraw/zinc/88/32/31/569883231.db2.gz	WLYUZBHFMGXGNH-OAHLLOKOSA-N	0	0	452.427	1.083	50	70		JDIARN
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2)c1	ZINC000218339630	569883277	/nfs/dbraw/zinc/88/32/77/569883277.db2.gz	WBOPTLUYGGSRAZ-QGZVFWFLSA-N	0	0	453.451	1.516	50	70		JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCCC3=O)[C@@H]21	ZINC000217623789	569880646	/nfs/dbraw/zinc/88/06/46/569880646.db2.gz	YECGGOXIVOWKGS-HSZRJFAPSA-N	0	0	478.505	1.557	50	70	biogenic	JDIARN
COC(=O)CNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21	ZINC000217632642	569880742	/nfs/dbraw/zinc/88/07/42/569880742.db2.gz	LLFXVDBKVSXYDZ-QFIPXVFZSA-N	0	0	467.478	1.888	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCCC3=O)[C@H]21	ZINC000217697160	569881033	/nfs/dbraw/zinc/88/10/33/569881033.db2.gz	WHRXFAYBHLAFFF-DEOSSOPVSA-N	0	0	492.532	1.947	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCCC3=O)[C@@H]21	ZINC000217697259	569881098	/nfs/dbraw/zinc/88/10/98/569881098.db2.gz	WHRXFAYBHLAFFF-XMMPIXPASA-N	0	0	492.532	1.947	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3c[nH]cn3)[C@@H]21	ZINC000217739751	569881349	/nfs/dbraw/zinc/88/13/49/569881349.db2.gz	MPTZPOOXSCCUNO-JOCHJYFZSA-N	0	0	461.478	1.901	50	70	biogenic	JDIARN
COC(=O)CNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21	ZINC000217883301	569882016	/nfs/dbraw/zinc/88/20/16/569882016.db2.gz	DFVFAGUNYSCQMA-NRFANRHFSA-N	0	0	453.451	1.498	50	70	biogenic	JDIARN
CS(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)CC1	ZINC000218162603	569882952	/nfs/dbraw/zinc/88/29/52/569882952.db2.gz	WXKKERMDRYZKGI-NRFANRHFSA-N	0	0	468.535	1.295	50	70		JDIARN
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000218262073	569883142	/nfs/dbraw/zinc/88/31/42/569883142.db2.gz	YDGCKVWVPYHXMY-NRFANRHFSA-N	0	0	484.578	1.661	50	70		JDIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)CCSC)C2=O)cc1OC	ZINC000217600365	569880457	/nfs/dbraw/zinc/88/04/57/569880457.db2.gz	FUIGLWCWHWJBLX-HOTGVXAUSA-N	0	0	453.561	1.177	50	70	biogenic	JDIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	ZINC000217688772	569881035	/nfs/dbraw/zinc/88/10/35/569881035.db2.gz	QMIVCMNIAGSGAQ-PMACEKPBSA-N	0	0	469.538	1.667	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3c[nH]cn3)[C@H]21	ZINC000217739668	569881370	/nfs/dbraw/zinc/88/13/70/569881370.db2.gz	MPTZPOOXSCCUNO-QFIPXVFZSA-N	0	0	461.478	1.901	50	70	biogenic	JDIARN
CCOC(=O)Cn1nnc(-c2cccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)c2)n1	ZINC000218175003	569882963	/nfs/dbraw/zinc/88/29/63/569882963.db2.gz	DTADQYHFLJSALW-SFHVURJKSA-N	0	0	477.481	1.373	50	70		JDIARN
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000218169633	569882979	/nfs/dbraw/zinc/88/29/79/569882979.db2.gz	OFBXQHIRYOMTGH-FQEVSTJZSA-N	0	0	470.551	1.271	50	70		JDIARN
O=C(CN1c2cccnc2Sc2ccccc2C1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	ZINC000218242399	569883166	/nfs/dbraw/zinc/88/31/66/569883166.db2.gz	QHNQGTSYJGCIFM-INIZCTEOSA-N	0	0	472.592	1.524	50	70		JDIARN
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21	ZINC000218259351	569883183	/nfs/dbraw/zinc/88/31/83/569883183.db2.gz	PVWJRHMGWHVNGR-HNNXBMFYSA-N	0	0	455.858	1.013	50	70		JDIARN
COc1ccc(S(=O)(=O)N2CCN(Cc3c([O-])c(C[NH+]4CCCCC4)coc3=O)CC2)cc1	ZINC000218463989	569883382	/nfs/dbraw/zinc/88/33/82/569883382.db2.gz	NWFQATOGDOBDJP-UHFFFAOYSA-N	0	0	477.583	1.846	50	70		JDIARN
COc1ccc(-c2noc(CNC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n2)cc1OC	ZINC000217606745	569880515	/nfs/dbraw/zinc/88/05/15/569880515.db2.gz	BLWXZZXWMRZQAE-INIZCTEOSA-N	0	0	465.466	1.901	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCNc3ncccn3)[C@H]21	ZINC000217659515	569880872	/nfs/dbraw/zinc/88/08/72/569880872.db2.gz	QJCQHBPHJDHIAA-QFIPXVFZSA-N	0	0	488.504	1.837	50	70	biogenic	JDIARN
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	ZINC000217746185	569881380	/nfs/dbraw/zinc/88/13/80/569881380.db2.gz	WBAYUAIFVAMWOA-FQEVSTJZSA-N	0	0	474.521	1.098	50	70	biogenic	JDIARN
COC(=O)CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21	ZINC000217908641	569882052	/nfs/dbraw/zinc/88/20/52/569882052.db2.gz	IUVXVIUQXDFXEY-QFIPXVFZSA-N	0	0	467.478	1.888	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCCN3CCOCC3)[C@H]21	ZINC000218064051	569882628	/nfs/dbraw/zinc/88/26/28/569882628.db2.gz	MEWRPWHRRGTVEN-DEOSSOPVSA-N	0	0	494.548	1.657	50	70	biogenic	JDIARN
COc1ccc(CCc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1OC	ZINC000217620355	569880638	/nfs/dbraw/zinc/88/06/38/569880638.db2.gz	AGCVJFDZCYTURO-INIZCTEOSA-N	0	0	464.482	1.686	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCOCC3)[C@H]21	ZINC000217663001	569880913	/nfs/dbraw/zinc/88/09/13/569880913.db2.gz	OUSMNNJVOAYMIH-DEOSSOPVSA-N	0	0	494.548	1.657	50	70	biogenic	JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCN3CCOCC3)[C@@H]21	ZINC000217663083	569880915	/nfs/dbraw/zinc/88/09/15/569880915.db2.gz	OUSMNNJVOAYMIH-XMMPIXPASA-N	0	0	494.548	1.657	50	70	biogenic	JDIARN
O=C(CN1c2cccnc2Sc2ccccc2C1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	ZINC000218242347	569883130	/nfs/dbraw/zinc/88/31/30/569883130.db2.gz	QHNQGTSYJGCIFM-MRXNPFEDSA-N	0	0	472.592	1.524	50	70		JDIARN
CS(=O)(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)CC1	ZINC000218298144	569883201	/nfs/dbraw/zinc/88/32/01/569883201.db2.gz	CSCRBDQGMDHIPG-JOCHJYFZSA-N	0	0	482.562	1.685	50	70		JDIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H](C)c3nnc4ccccn43)C2=O)cc1	ZINC000218289832	569883221	/nfs/dbraw/zinc/88/32/21/569883221.db2.gz	GEXWSFFBIPIHDC-YJBOKZPZSA-N	0	0	450.499	1.858	50	70		JDIARN
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218321457	569883244	/nfs/dbraw/zinc/88/32/44/569883244.db2.gz	DKIRIPVOYLXANQ-MRXNPFEDSA-N	0	0	457.483	1.063	50	70		JDIARN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCN3CCOCC3)[C@H]21	ZINC000217603525	569880475	/nfs/dbraw/zinc/88/04/75/569880475.db2.gz	VFOYLGDLDHHSPQ-QHCPKHFHSA-N	0	0	480.521	1.267	50	70	biogenic	JDIARN
COC(=O)CNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21	ZINC000217632574	569880740	/nfs/dbraw/zinc/88/07/40/569880740.db2.gz	LLFXVDBKVSXYDZ-JOCHJYFZSA-N	0	0	467.478	1.888	50	70	biogenic	JDIARN
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21	ZINC000217646864	569880830	/nfs/dbraw/zinc/88/08/30/569880830.db2.gz	UUGOINFXSPWNAS-HNNXBMFYSA-N	0	0	469.885	1.403	50	70	biogenic	JDIARN
COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000217658300	569880929	/nfs/dbraw/zinc/88/09/29/569880929.db2.gz	BEUPBGDDBICJLL-INIZCTEOSA-N	0	0	463.483	1.898	50	70	biogenic	JDIARN
COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000217658213	569880935	/nfs/dbraw/zinc/88/09/35/569880935.db2.gz	BEUPBGDDBICJLL-MRXNPFEDSA-N	0	0	463.483	1.898	50	70	biogenic	JDIARN
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC	ZINC000217804574	569881702	/nfs/dbraw/zinc/88/17/02/569881702.db2.gz	GUUNUBBIOROIEF-OALUTQOASA-N	0	0	455.511	1.277	50	70	biogenic	JDIARN
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O	ZINC000218059110	569882665	/nfs/dbraw/zinc/88/26/65/569882665.db2.gz	NTTWRAAMPRYYDG-PMACEKPBSA-N	0	0	450.495	1.600	50	70	biogenic	JDIARN
CS(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)CC1	ZINC000218162523	569882941	/nfs/dbraw/zinc/88/29/41/569882941.db2.gz	WXKKERMDRYZKGI-OAQYLSRUSA-N	0	0	468.535	1.295	50	70		JDIARN
COc1ccccc1OCCN1CCN(C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)CC1	ZINC000218157192	569882971	/nfs/dbraw/zinc/88/29/71/569882971.db2.gz	QPOPGKVDCPVTDL-FQEVSTJZSA-N	0	0	466.538	1.749	50	70		JDIARN
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nnn(CC(N)=O)n2)c1	ZINC000218338693	569883202	/nfs/dbraw/zinc/88/32/02/569883202.db2.gz	WLYUZBHFMGXGNH-HNNXBMFYSA-N	0	0	452.427	1.083	50	70		JDIARN
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218321529	569883212	/nfs/dbraw/zinc/88/32/12/569883212.db2.gz	DKIRIPVOYLXANQ-INIZCTEOSA-N	0	0	457.483	1.063	50	70		JDIARN
CS(=O)(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)CC1	ZINC000218298191	569883232	/nfs/dbraw/zinc/88/32/32/569883232.db2.gz	CSCRBDQGMDHIPG-QFIPXVFZSA-N	0	0	482.562	1.685	50	70		JDIARN
CS(=O)(=O)N1CCN(Cc2c([O-])c(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)coc2=O)CC1	ZINC000218423932	569883349	/nfs/dbraw/zinc/88/33/49/569883349.db2.gz	YLLFCUKKLYFEQR-UHFFFAOYSA-N	0	0	497.017	1.398	50	70		JDIARN
CC(C)S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3cccc4ccccc43)C2=O)CC1	ZINC000218516753	569883394	/nfs/dbraw/zinc/88/33/94/569883394.db2.gz	IXMGHXREHSBWBH-SFHVURJKSA-N	0	0	458.540	1.537	50	70		JDIARN