smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1)[C@H](C)c1ccccc1	ZINC000014415760	571705066	/nfs/dbraw/zinc/70/50/66/571705066.db2.gz	HGSOUJPIFSDBKJ-FPJJKONXSA-N	-1	0	413.470	2.749	1	0	endogenous,in-man	HFAFRM
Cc1c(C(=O)C(N)=O)c2c(c3c(cc2OCC(=O)[O-])CCC3)n1Cc1ccccc1F	ZINC000001552965	581093672	/nfs/dbraw/zinc/09/36/72/581093672.db2.gz	QDOYKUBOULWYOE-UHFFFAOYSA-N	-1	0	424.428	2.757	1	0		HFAFRM
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)[C@H](O)CCC(=O)[O-])[C@@H](O)C[C@@H]1C[C@H](O)CC[C@@]13C	ZINC000118936763	571844274	/nfs/dbraw/zinc/84/42/74/571844274.db2.gz	JHBLUEHIRYMJOU-OEVXDMHYSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)[O-])[C@@H](O)C[C@@H]1C[C@H](O)C[C@@H](O)[C@@]13C	ZINC000118936761	571844430	/nfs/dbraw/zinc/84/44/30/571844430.db2.gz	TVLHFFLEOSSHFT-YJPBUJEJSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
O=C([O-])C[C@@H](NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF	ZINC000028825298	581096376	/nfs/dbraw/zinc/09/63/76/581096376.db2.gz	LJIGXMGGDXEACP-MRXNPFEDSA-N	-1	0	402.378	2.547	1	0		HFAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O	ZINC000005940668	132308789	/nfs/dbraw/zinc/30/87/89/132308789.db2.gz	GFOAWKIEQCEMFL-UHFFFAOYSA-N	-1	0	408.433	2.895	1	0		HFAFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21	ZINC000005834291	534953274	/nfs/dbraw/zinc/95/32/74/534953274.db2.gz	MQDMMKWCYLAEMP-UHFFFAOYSA-N	-1	0	421.501	2.759	1	0		HFAFRM
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)[C@@H](O)CCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)CC[C@@]13C	ZINC000118936764	571844263	/nfs/dbraw/zinc/84/42/63/571844263.db2.gz	JHBLUEHIRYMJOU-QXIJNSRMSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)[C@H](O)CCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)CC[C@@]13C	ZINC000085589767	574416700	/nfs/dbraw/zinc/41/67/00/574416700.db2.gz	JHBLUEHIRYMJOU-AMZJSTHZSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4)c3c2F)CC1	ZINC000005850920	536417507	/nfs/dbraw/zinc/41/75/07/536417507.db2.gz	RQVJTIGWQWYIOE-UHFFFAOYSA-N	-1	0	417.387	2.858	1	0		HFAFRM
CCOCC[C@@]1(Oc2ccc(Oc3ccc(F)cc3)nc2)C(=O)[N-]C(=O)NC1=O	ZINC000028960012	581096474	/nfs/dbraw/zinc/09/64/74/581096474.db2.gz	VPVGVAGTYSVBFL-UHFFFAOYSA-N	-1	0	403.366	2.764	1	0		HFAFRM
CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000016051705	581096516	/nfs/dbraw/zinc/09/65/16/581096516.db2.gz	XRSYNYGEEYTXJV-UHFFFAOYSA-N	-1	0	402.378	2.528	1	0	in-vivo	HFAFRM
CC(=O)N[C@@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1)[C@@H](C)c1ccccc1	ZINC000014415762	571705184	/nfs/dbraw/zinc/70/51/84/571705184.db2.gz	HGSOUJPIFSDBKJ-RECXZNFKSA-N	-1	0	413.470	2.749	1	0	endogenous,in-man	HFAFRM
O=C([O-])C[C@@H](NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF	ZINC000028825321	581096364	/nfs/dbraw/zinc/09/63/64/581096364.db2.gz	QOSKMNWGOGDUAS-CYBMUJFWSA-N	-1	0	408.407	2.609	1	0		HFAFRM
COc1c(OC)c(OC)c(-c2cc(=O)c3c(O)cc([O-])cc3o2)c(OC)c1OC	ZINC000015271464	291222683	/nfs/dbraw/zinc/22/26/83/291222683.db2.gz	AWJLBZCAQJYFDM-UHFFFAOYSA-N	-1	0	404.371	2.914	1	0	biogenic,in-vitro	HFAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4cc(C(C)(C)C)oc2c34)CC1	ZINC000000598776	536417909	/nfs/dbraw/zinc/41/79/09/536417909.db2.gz	FGFAHVLOQQKLNI-UHFFFAOYSA-N	-1	0	401.438	2.932	1	0		HFAFRM
CC(=O)O[C@H]1CCC(C)(C)[C@@H](C(=O)[O-])[C@@]12COC(=O)[C@@]13C[C@@H](CC[C@H]12)[C@H](C)C3=O	ZINC000095913445	291216029	/nfs/dbraw/zinc/21/60/29/291216029.db2.gz	NDVGKUAYWRDOLB-NUHZLCRCSA-N	-1	0	406.475	2.604	1	0	biogenic,in-vitro	HFAFRM
C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@H]2[C@H](O)CCCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)C[C@@H](O)[C@@]13C	ZINC000261498451	571863182	/nfs/dbraw/zinc/86/31/82/571863182.db2.gz	TVLHFFLEOSSHFT-HFXSYNRFSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
COc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn([O-])c3=O)cc2)cc1	ZINC000029128667	1041482908	/nfs/dbraw/zinc/48/29/08/1041482908.db2.gz	WIAJGSYMEDWMGP-UHFFFAOYSA-N	-1	0	402.428	2.712	1	0		HFAFRM
O=C([O-])C[C@H](NC(=O)[C@@H](OC(=O)Nc1ccccc1)C1CCCCC1)C(=O)CF	ZINC000028330902	581096434	/nfs/dbraw/zinc/09/64/34/581096434.db2.gz	SJASOLMZHYYZOW-YJBOKZPZSA-N	-1	0	408.426	2.682	1	0		HFAFRM
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)[C@@H](O)CCC(=O)[O-])[C@@H](O)C[C@@H]1C[C@H](O)CC[C@@]13C	ZINC000118936762	571844240	/nfs/dbraw/zinc/84/42/40/571844240.db2.gz	JHBLUEHIRYMJOU-NVAPPAQWSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCn1ccc2cccnc21	ZINC000028706705	581099654	/nfs/dbraw/zinc/09/96/54/581099654.db2.gz	OHODAAMIQQACIO-IBGZPJMESA-N	-1	0	422.441	2.836	1	0		HFAFRM
CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@@]13CC[C@@H]2[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O	ZINC000015117000	291216353	/nfs/dbraw/zinc/21/63/53/291216353.db2.gz	GFNSUMXEBWZIRI-HHWRAHCNSA-N	-1	0	404.459	2.688	1	0	biogenic,in-vitro	HFAFRM
CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000002043182	560186306	/nfs/dbraw/zinc/18/63/06/560186306.db2.gz	ULCATSBNAQXWKO-ROUUACIJSA-N	-1	0	411.458	2.718	1	0	in-vitro	HFAFRM
O=C([O-])C[C@H](NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF	ZINC000028825299	581096435	/nfs/dbraw/zinc/09/64/35/581096435.db2.gz	LJIGXMGGDXEACP-INIZCTEOSA-N	-1	0	402.378	2.547	1	0		HFAFRM
COc1ccc(-c2oc3c(OC)c([O-])c(OC)c(O)c3c(=O)c2OC)cc1OC	ZINC000015271783	291224718	/nfs/dbraw/zinc/22/47/18/291224718.db2.gz	WQBRHVZCPYMWIG-UHFFFAOYSA-N	-1	0	404.371	2.914	1	0	biogenic,in-vitro	HFAFRM
CCCCN1Cn2c3c(sc4nc(SC)nc1c43)c([O-])c(C(=O)OCC)c2=O	ZINC000001661592	132247357	/nfs/dbraw/zinc/24/73/57/132247357.db2.gz	UNLJEZANVBQVQL-JTQLQIEISA-N	-1	0	420.516	2.699	1	0		HFAFRM
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1	ZINC000005850964	132308228	/nfs/dbraw/zinc/30/82/28/132308228.db2.gz	MSEARFWMWBPUNS-UHFFFAOYSA-N	-1	0	417.387	2.858	1	0		HFAFRM
CCCCN1Cn2c3c(sc4nc(SC)nc1c43)c([O-])c(C(=O)OCC)c2=O	ZINC000006041128	132309024	/nfs/dbraw/zinc/30/90/24/132309024.db2.gz	UNLJEZANVBQVQL-SNVBAGLBSA-N	-1	0	420.516	2.699	1	0		HFAFRM
Cc1cc(NC(=O)C(=O)Cc2cnc3ccccc3n2)c(S(=O)(=O)[O-])cc1Cl	ZINC000001631865	557277762	/nfs/dbraw/zinc/27/77/62/557277762.db2.gz	JPKQGBJWBZFFKS-UHFFFAOYSA-N	-1	0	419.846	2.589	1	0		HFAFRM
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)C[C@@H](O)[C@@]13C	ZINC000085589682	571785141	/nfs/dbraw/zinc/78/51/41/571785141.db2.gz	TVLHFFLEOSSHFT-YNYSCWRQSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2[C@H](O)[C@@H](O)CCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)CC[C@@]13C	ZINC000261496566	571862298	/nfs/dbraw/zinc/86/22/98/571862298.db2.gz	JHBLUEHIRYMJOU-DDAQSXFKSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
Cc1c(C(=O)C(N)=O)c2c(c3c(cc2OCC(=O)[O-])CCC3)n1Cc1ccc(F)cc1	ZINC000013608891	581093701	/nfs/dbraw/zinc/09/37/01/581093701.db2.gz	AQXWFEXRWZRPPX-UHFFFAOYSA-N	-1	0	424.428	2.757	1	0		HFAFRM
C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@H]2[C@H](O)[C@@H](O)CCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)CC[C@@]13C	ZINC000261496567	571862397	/nfs/dbraw/zinc/86/23/97/571862397.db2.gz	JHBLUEHIRYMJOU-FQBNPRJGSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
Cc1c(C(=O)C(N)=O)c2c(c3c(cc2OCC(=O)[O-])CCC3)n1Cc1ccccc1	ZINC000006717803	581093722	/nfs/dbraw/zinc/09/37/22/581093722.db2.gz	GPJLXZYUPFLUAV-UHFFFAOYSA-N	-1	0	406.438	2.618	1	0		HFAFRM
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1cc(O)ccc1O)O2	ZINC000014438231	291222311	/nfs/dbraw/zinc/22/23/11/291222311.db2.gz	VEBIVOSWNKMMPH-AZUAARDMSA-N	-1	0	402.399	2.704	1	0	biogenic,in-vitro	HFAFRM
O=C([O-])c1cn2c(n1)c(=O)[nH]c1c2[C@@H](NC(=O)Nc2ccccc2)c2ccccc2-1	ZINC000028225426	581102128	/nfs/dbraw/zinc/10/21/28/581102128.db2.gz	JNNFYZHFHMBACE-INIZCTEOSA-N	-1	0	401.382	2.612	1	0		HFAFRM
C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2[C@H](O)[C@H](O)CCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)CC[C@@]13C	ZINC000261496568	571862287	/nfs/dbraw/zinc/86/22/87/571862287.db2.gz	JHBLUEHIRYMJOU-JGCVMEKNSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
CCc1c(C(=O)C(N)=O)c2c(c3c(cc2OCC(=O)[O-])CCC3)n1Cc1ccccc1	ZINC000006717802	581094430	/nfs/dbraw/zinc/09/44/30/581094430.db2.gz	VCUWZUBFYRWFSA-UHFFFAOYSA-N	-1	0	420.465	2.872	1	0		HFAFRM
O=C([O-])c1cn2c(n1)c(=O)[nH]c1c2[C@H](NC(=O)Nc2ccccc2)c2ccccc2-1	ZINC000028225429	581102062	/nfs/dbraw/zinc/10/20/62/581102062.db2.gz	JNNFYZHFHMBACE-MRXNPFEDSA-N	-1	0	401.382	2.612	1	0		HFAFRM
CC(=O)N[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1)[C@H](C)c1ccccc1	ZINC000014415763	571705128	/nfs/dbraw/zinc/70/51/28/571705128.db2.gz	HGSOUJPIFSDBKJ-QDFKAZCXSA-N	-1	0	413.470	2.749	1	0	endogenous,in-man	HFAFRM
COc1cc2nc(N3CCC(Nc4ccc(C(=O)[O-])cc4)CC3)[nH]c(=O)c2cc1OC	ZINC000027524917	132491249	/nfs/dbraw/zinc/49/12/49/132491249.db2.gz	ABMZURMMHLEPDD-UHFFFAOYSA-N	-1	0	424.457	2.719	1	0		HFAFRM
CCCCNc1ncc2c(=O)c(C(=O)[N-]OC)cn(-c3ccc4c(c3)CCC4)c2n1	ZINC000040423536	581092774	/nfs/dbraw/zinc/09/27/74/581092774.db2.gz	JEJSSNDSYNIUAX-UHFFFAOYSA-N	-1	0	407.474	2.773	1	0		HFAFRM
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCn1ccc2cccnc21	ZINC000028706707	581099673	/nfs/dbraw/zinc/09/96/73/581099673.db2.gz	OHODAAMIQQACIO-LJQANCHMSA-N	-1	0	422.441	2.836	1	0		HFAFRM
Cc1c(C(=O)C(N)=O)c2c(c3c(cc2OCC(=O)[O-])CCC3)n1Cc1cccc(F)c1	ZINC000013608884	581093730	/nfs/dbraw/zinc/09/37/30/581093730.db2.gz	QPRDXUYNINPIJV-UHFFFAOYSA-N	-1	0	424.428	2.757	1	0		HFAFRM
O=C([O-])C[C@H](NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF	ZINC000028825322	581096410	/nfs/dbraw/zinc/09/64/10/581096410.db2.gz	QOSKMNWGOGDUAS-ZDUSSCGKSA-N	-1	0	408.407	2.609	1	0		HFAFRM
Cc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)[O-])n1Cc1ccccc1Cl	ZINC000013445787	581093699	/nfs/dbraw/zinc/09/36/99/581093699.db2.gz	KZWQCRDNTGUQEL-UHFFFAOYSA-N	-1	0	400.818	2.783	1	0		HFAFRM
COc1ccc(CCCOc2cccc(C(=O)[O-])c2)cc1Cc1cnc(N)nc1N	ZINC000013559767	581096186	/nfs/dbraw/zinc/09/61/86/581096186.db2.gz	RSQUIUVSFKAGNM-UHFFFAOYSA-N	-1	0	408.458	2.950	1	0		HFAFRM
C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@H]2[C@H](O)CCCC(=O)[O-])[C@@H](O)C[C@@H]1C[C@H](O)C[C@@H](O)[C@]31C	ZINC000261498453	571863146	/nfs/dbraw/zinc/86/31/46/571863146.db2.gz	TVLHFFLEOSSHFT-UZCLVKGXSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
O=C([O-])C[C@@H](NC(=O)[C@@H](OC(=O)Nc1ccccc1)C1CCCCC1)C(=O)CF	ZINC000028330895	581096428	/nfs/dbraw/zinc/09/64/28/581096428.db2.gz	SJASOLMZHYYZOW-QAPCUYQASA-N	-1	0	408.426	2.682	1	0		HFAFRM
COc1cc(-c2oc3cc([O-])c(OC)c(OC)c3c(=O)c2OC)cc(O)c1OC	ZINC000033830799	291222658	/nfs/dbraw/zinc/22/26/58/291222658.db2.gz	LXQUCUQNRDUIPD-UHFFFAOYSA-N	-1	0	404.371	2.914	1	0	biogenic,in-vitro	HFAFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCC(=O)CC3)cc2)cc1	ZINC000029571308	581097390	/nfs/dbraw/zinc/09/73/90/581097390.db2.gz	KLFOAKCPAGOTNG-HXUWFJFHSA-N	-1	0	417.483	2.853	1	0		HFAFRM
C[C@H]1COc2c(N3CCN(c4ccccn4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000003962373	132269514	/nfs/dbraw/zinc/26/95/14/132269514.db2.gz	DAWSJTKBAXUVRR-ZDUSSCGKSA-N	-1	0	424.432	2.514	1	0		HFAFRM
CC(=O)N[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1)[C@@H](C)c1ccccc1	ZINC000014415765	571705211	/nfs/dbraw/zinc/70/52/11/571705211.db2.gz	HGSOUJPIFSDBKJ-VJGOSZDLSA-N	-1	0	413.470	2.749	1	0	endogenous,in-man	HFAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)CC1	ZINC000005850935	536417311	/nfs/dbraw/zinc/41/73/11/536417311.db2.gz	QGGPELITJPDRAG-UHFFFAOYSA-N	-1	0	411.380	2.527	1	0		HFAFRM
C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)[O-])[C@@H](O)C[C@@H]1C[C@H](O)C[C@@H](O)[C@]31C	ZINC000261498452	571863198	/nfs/dbraw/zinc/86/31/98/571863198.db2.gz	TVLHFFLEOSSHFT-UBEHISGUSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)C[C@@H](O)[C@@]13C	ZINC000085589676	574416691	/nfs/dbraw/zinc/41/66/91/574416691.db2.gz	TVLHFFLEOSSHFT-ZCZABQEASA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM
C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@H]2[C@H](O)[C@H](O)CCC(=O)[O-])[C@@H](O)C[C@H]1C[C@H](O)CC[C@@]13C	ZINC000261496565	571862452	/nfs/dbraw/zinc/86/24/52/571862452.db2.gz	JHBLUEHIRYMJOU-CGZKLOGMSA-N	-1	0	424.578	2.564	1	0	endogenous,in-man	HFAFRM