smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O	ZINC000147974383	571850818	/nfs/dbraw/zinc/85/08/18/571850818.db2.gz	PAOHIYZPMWDBLO-JNXLBDECSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1)c1ccncc1	ZINC000169340734	560763122	/nfs/dbraw/zinc/76/31/22/560763122.db2.gz	VGQINDZVVIKUPU-ODAXIHTASA-N	-1	3	423.472	3.465	1	0		HGAFHM
Cc1cc(COc2ccc(NC(=O)CC[C@H]3NC(=O)[N-]C3=O)cc2)c2ccccc2n1	ZINC000028897245	581091709	/nfs/dbraw/zinc/09/17/09/581091709.db2.gz	MKDLVNDURLPYMP-HXUWFJFHSA-N	-1	3	418.453	3.049	1	0		HGAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]2CCCC[C@@H]21)C(C)(C)C	ZINC000013537136	581092728	/nfs/dbraw/zinc/09/27/28/581092728.db2.gz	LXPYFULFSRUFCT-ZGXWSNOMSA-N	-1	3	423.598	3.353	1	0		HGAFHM
COc1cc(C(=O)O[C@H]2C[C@](C)(O)C=C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1[O-]	ZINC000095910713	291238348	/nfs/dbraw/zinc/23/83/48/291238348.db2.gz	VSBPKNDASTZGIN-DJOQTYEBSA-N	-1	3	404.503	3.441	1	0	biogenic,in-vitro	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@H]1C[C@]2(C)C1=C(CO)[C@H](O)[C@H]1CC(C)(C)C[C@H]12	ZINC000014681151	571719349	/nfs/dbraw/zinc/71/93/49/571719349.db2.gz	WGPPXYYHVRWVLO-KLBBNIHRSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
Cc1c(CN([O-])C=O)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1	ZINC000035086825	581091445	/nfs/dbraw/zinc/09/14/45/581091445.db2.gz	UPUODVIDQQFXIE-UHFFFAOYSA-N	-1	3	423.288	3.297	1	0		HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@@]12O	ZINC000014681215	571719341	/nfs/dbraw/zinc/71/93/41/571719341.db2.gz	PAOHIYZPMWDBLO-OSYBGZHQSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
CCCc1c([O-])c(C(C)=O)ncc1OCCCOc1ccc(OCC(=O)OC)cc1	ZINC000036757868	581094986	/nfs/dbraw/zinc/09/49/86/581094986.db2.gz	HVEBZNLWMFBMFA-UHFFFAOYSA-N	-1	3	417.458	3.342	1	0		HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@@]12O	ZINC000014681211	571719178	/nfs/dbraw/zinc/71/91/78/571719178.db2.gz	PAOHIYZPMWDBLO-ZGCCROSNSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@]2(C)C1=C(CO)[C@H](O)[C@H]1CC(C)(C)C[C@@H]12	ZINC000085810288	574416791	/nfs/dbraw/zinc/41/67/91/574416791.db2.gz	WGPPXYYHVRWVLO-KFWBCRDTSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]2CCCC[C@H]21)C(C)(C)C	ZINC000013537143	581092698	/nfs/dbraw/zinc/09/26/98/581092698.db2.gz	LXPYFULFSRUFCT-MTQWCTHYSA-N	-1	3	423.598	3.353	1	0		HGAFHM
FC(F)(F)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nnn[n-]2)cc1	ZINC000040405328	581100053	/nfs/dbraw/zinc/10/00/53/581100053.db2.gz	REBNCEBGAGULRY-UHFFFAOYSA-N	-1	3	413.367	3.426	1	0		HGAFHM
FC(F)(F)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nn[n-]n2)cc1	ZINC000040405328	581100054	/nfs/dbraw/zinc/10/00/54/581100054.db2.gz	REBNCEBGAGULRY-UHFFFAOYSA-N	-1	3	413.367	3.426	1	0		HGAFHM
COc1cc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1[O-]	ZINC000015271647	291237963	/nfs/dbraw/zinc/23/79/63/291237963.db2.gz	AODUPPDRCWXZLS-UHFFFAOYSA-N	-1	3	418.398	3.217	1	0	biogenic,in-vitro	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@H](O)[C@H]1CC(C)(C)C[C@H]12	ZINC000014681153	571719362	/nfs/dbraw/zinc/71/93/62/571719362.db2.gz	WGPPXYYHVRWVLO-ZWLNPBKHSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2[O-])cc1OC	ZINC000015271796	571739095	/nfs/dbraw/zinc/73/90/95/571739095.db2.gz	CCJBNIRSVUKABH-UHFFFAOYSA-N	-1	3	418.398	3.217	1	0	endogenous,in-man	HGAFHM
C[C@@H](c1ccc(-c2cccc(-c3nc(=O)o[n-]3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1	ZINC000013980677	581094891	/nfs/dbraw/zinc/09/48/91/581094891.db2.gz	YKVGZZSPPYJECO-AGRHKRQWSA-N	-1	3	410.449	3.110	1	0		HGAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N1CCC[C@H]2CCCC[C@H]21)C(C)(C)C	ZINC000013537146	581092725	/nfs/dbraw/zinc/09/27/25/581092725.db2.gz	LXPYFULFSRUFCT-UAFMIMERSA-N	-1	3	423.598	3.353	1	0		HGAFHM
COc1cc(C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1[O-]	ZINC000095912715	291237912	/nfs/dbraw/zinc/23/79/12/291237912.db2.gz	YEYDMYXRNHSXFX-XSRIEOKSSA-N	-1	3	404.503	3.441	1	0	biogenic,in-vitro	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@]2(C)C1=C(CO)[C@H](O)[C@H]1CC(C)(C)C[C@H]12	ZINC000014681149	571719344	/nfs/dbraw/zinc/71/93/44/571719344.db2.gz	WGPPXYYHVRWVLO-LOVWWLSRSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
COc1cc(C(=O)O[C@H]2CC(C)=C[C@H](O)[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1[O-]	ZINC000095912660	291238339	/nfs/dbraw/zinc/23/83/39/291238339.db2.gz	GFKDYNPOYQBRJC-PTLNGURQSA-N	-1	3	404.503	3.441	1	0	biogenic,in-vitro	HGAFHM
O=C(c1cccnc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000012360845	581101403	/nfs/dbraw/zinc/10/14/03/581101403.db2.gz	ZYBSPTZHGWETTM-JOCHJYFZSA-N	-1	3	411.417	3.397	1	0		HGAFHM
Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[n-]c2=O)cn1	ZINC000001841483	560184827	/nfs/dbraw/zinc/18/48/27/560184827.db2.gz	CZTPLYMKHNEVHO-UHFFFAOYSA-N	-1	3	413.547	3.196	1	0	in-vitro	HGAFHM
O=C([N-]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1)c1ccncc1	ZINC000169340732	560763107	/nfs/dbraw/zinc/76/31/07/560763107.db2.gz	VGQINDZVVIKUPU-LUKWVAJMSA-N	-1	3	423.472	3.465	1	0		HGAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C(C)C)N([O-])C=O)C(=O)Nc1ccccn1	ZINC000003820356	581095287	/nfs/dbraw/zinc/09/52/87/581095287.db2.gz	SMZPWUUYPYYHIV-HNJRGHQBSA-N	-1	3	420.554	3.086	1	0	in-vivo	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@@]12O	ZINC000014681210	571719227	/nfs/dbraw/zinc/71/92/27/571719227.db2.gz	PAOHIYZPMWDBLO-SOAPDBSMSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
COc1cc(C(=O)O[C@H]2C=C(C)[C@H](O)C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1[O-]	ZINC000095912661	291237956	/nfs/dbraw/zinc/23/79/56/291237956.db2.gz	YEYDMYXRNHSXFX-DOVTVYQYSA-N	-1	3	404.503	3.441	1	0	biogenic,in-vitro	HGAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N1CCC[C@H]2CCCC[C@@H]21)C(C)(C)C	ZINC000013537140	581092680	/nfs/dbraw/zinc/09/26/80/581092680.db2.gz	LXPYFULFSRUFCT-YSTOQKLRSA-N	-1	3	423.598	3.353	1	0		HGAFHM
O=C(c1cccnc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000012360844	581101370	/nfs/dbraw/zinc/10/13/70/581101370.db2.gz	ZYBSPTZHGWETTM-QFIPXVFZSA-N	-1	3	411.417	3.397	1	0		HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@]12O	ZINC000147974141	571850650	/nfs/dbraw/zinc/85/06/50/571850650.db2.gz	PAOHIYZPMWDBLO-STTVUTOOSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@H]1C[C@@]2(C)C1=C(CO)[C@H](O)[C@H]1CC(C)(C)C[C@H]12	ZINC000014681155	571719168	/nfs/dbraw/zinc/71/91/68/571719168.db2.gz	WGPPXYYHVRWVLO-XMPWIWIRSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM
Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@@]12O	ZINC000014681213	571719365	/nfs/dbraw/zinc/71/93/65/571719365.db2.gz	PAOHIYZPMWDBLO-AEFBQFJTSA-N	-1	3	402.487	3.057	1	0	endogenous,in-man	HGAFHM