smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c(Cl)cc1Cl	ZINC000003200097	557455726	/nfs/dbraw/zinc/45/57/26/557455726.db2.gz	HCYZZYSWBCKMOZ-UHFFFAOYSA-N	-2	0	414.188	4.511	50	0		HJAARL
CCOc1ccccc1C(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1	ZINC000008662326	557799079	/nfs/dbraw/zinc/79/90/79/557799079.db2.gz	UAVIBFZFTMABBX-UHFFFAOYSA-N	-2	0	421.405	4.526	50	0		HJAARL
CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000011565863	559110370	/nfs/dbraw/zinc/11/03/70/559110370.db2.gz	HQBUHRAMRMTXJV-UHFFFAOYSA-N	-2	0	405.516	4.662	50	0		HJAARL
O=c1oc2ccccc2c([O-])c1C(c1cccs1)c1c(=O)oc2ccccc2c1[O-]	ZINC000100689564	559256223	/nfs/dbraw/zinc/25/62/23/559256223.db2.gz	VGJKTZUBVAMNAZ-UHFFFAOYSA-N	-2	0	418.426	4.552	50	0		HJAARL
Cc1cc(-c2ccccc2)nc([N-]c2nc(-c3ccccc3)c(CC(=O)[O-])s2)n1	ZINC000020807908	558416272	/nfs/dbraw/zinc/41/62/72/558416272.db2.gz	SRLAIRGYWNOODE-UHFFFAOYSA-N	-2	0	402.479	4.946	50	0		HJAARL
O=C([O-])c1sccc1Oc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000003997518	568931921	/nfs/dbraw/zinc/93/19/21/568931921.db2.gz	UZXZVDWVZHXFFU-UHFFFAOYSA-N	-2	0	409.872	4.693	50	0		HJAARL
Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1C	ZINC000004649248	557575340	/nfs/dbraw/zinc/57/53/40/557575340.db2.gz	FHIYBDUACNKHBF-UHFFFAOYSA-N	-2	0	405.406	4.744	50	0		HJAARL
COc1ccccc1Oc1cc(C(=O)[O-])c(C(=O)[O-])cc1Oc1ccccc1OC	ZINC000005361994	557646893	/nfs/dbraw/zinc/64/68/93/557646893.db2.gz	ZEIMVEFVJXFBII-UHFFFAOYSA-N	-2	0	410.378	4.685	50	0		HJAARL
CCCc1cc2c(cc1[O-])oc(CCC(=O)[O-])c(-c1nc3ccccc3s1)c2=O	ZINC000011867624	569399078	/nfs/dbraw/zinc/39/90/78/569399078.db2.gz	SDAXEZNYJPOQCF-UHFFFAOYSA-N	-2	0	409.463	4.745	50	0		HJAARL
O=C([O-])c1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	ZINC000020267970	526370957	/nfs/dbraw/zinc/37/09/57/526370957.db2.gz	POEBNJMAJFJJES-UHFFFAOYSA-N	-2	0	414.188	4.511	50	0		HJAARL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1	ZINC000010516216	560769885	/nfs/dbraw/zinc/76/98/85/560769885.db2.gz	ZOZTXXLBFPJSKM-UHFFFAOYSA-N	-2	0	413.520	4.656	50	0		HJAARL
[O-]c1ccccc1-c1nc(/C=C/c2ccccn2)nc([N-]c2nc3ccccc3o2)n1	ZINC000008036230	568969700	/nfs/dbraw/zinc/96/97/00/568969700.db2.gz	UNQKHWACYYLTLA-OUKQBFOZSA-N	-2	0	408.421	4.694	50	0		HJAARL
CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000011565864	559110345	/nfs/dbraw/zinc/11/03/45/559110345.db2.gz	UOJOSSDDTNSGJR-UHFFFAOYSA-N	-2	0	405.516	4.662	50	0		HJAARL
CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000011565862	559110356	/nfs/dbraw/zinc/11/03/56/559110356.db2.gz	VSNKNGUZJKEGIF-UHFFFAOYSA-N	-2	0	405.516	4.662	50	0		HJAARL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1-c1nc2ccccc2s1	ZINC000012560836	568858119	/nfs/dbraw/zinc/85/81/19/568858119.db2.gz	PMRHXGPQMSVTJA-UHFFFAOYSA-N	-2	0	416.505	4.524	50	0		HJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@H]2C(=O)[O-])[C@@]1(C)C(=O)[O-]	ZINC000254909194	568756729	/nfs/dbraw/zinc/75/67/29/568756729.db2.gz	YNMXEGGDGUBZKG-ASXPCXICSA-N	-3	0	422.562	4.912	50	0		HJAARL
Cc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)cc1C	ZINC000013943541	558605386	/nfs/dbraw/zinc/60/53/86/558605386.db2.gz	SVPPOCYDPQJMOC-UHFFFAOYSA-N	-2	0	405.406	4.744	50	0		HJAARL
CCc1cc2c(cc1[O-])oc(CCCC(=O)[O-])c(-c1nc3ccccc3s1)c2=O	ZINC000000634092	568456587	/nfs/dbraw/zinc/45/65/87/568456587.db2.gz	CLJCGRFBTJNFJE-UHFFFAOYSA-N	-2	0	409.463	4.745	50	0		HJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)[O-])[C@]1(C)C(=O)[O-]	ZINC000254909199	568756795	/nfs/dbraw/zinc/75/67/95/568756795.db2.gz	YNMXEGGDGUBZKG-YASDWRBNSA-N	-3	0	422.562	4.912	50	0		HJAARL
CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2C(=O)[O-])cc1	ZINC000033007293	568510193	/nfs/dbraw/zinc/51/01/93/568510193.db2.gz	YDGRUKWAZBAMAS-UHFFFAOYSA-N	-2	0	416.543	4.545	50	0		HJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)[O-])[C@@]1(C)C(=O)[O-]	ZINC000033687270	524122020	/nfs/dbraw/zinc/12/20/20/524122020.db2.gz	YNMXEGGDGUBZKG-MTLPUSGOSA-N	-3	0	422.562	4.912	50	0		HJAARL
O=C([O-])c1c2ccccc2nc2c1C[C@H]1C[C@@H]2Cc2c1nc1ccccc1c2C(=O)[O-]	ZINC000004648867	557575222	/nfs/dbraw/zinc/57/52/22/557575222.db2.gz	RNCYOTIGFIMBBD-CHWSQXEVSA-N	-2	0	410.429	4.549	50	0		HJAARL
COc1ccc(Oc2cc(C(=O)[O-])c(C(=O)[O-])cc2Oc2ccc(OC)cc2)cc1	ZINC000005360366	557646967	/nfs/dbraw/zinc/64/69/67/557646967.db2.gz	CEESUQYGCLOCCK-UHFFFAOYSA-N	-2	0	410.378	4.685	50	0		HJAARL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000032962091	521650868	/nfs/dbraw/zinc/65/08/68/521650868.db2.gz	VVMOQLVJVRSHFE-UHFFFAOYSA-N	-2	0	416.952	4.527	50	0		HJAARL
CCCCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1	ZINC000003252581	557464583	/nfs/dbraw/zinc/46/45/83/557464583.db2.gz	DQRIQAPZQQHYBE-UHFFFAOYSA-N	-2	0	402.299	4.835	50	0		HJAARL
O=C([O-])c1ccccc1CSc1nc2ccccc2n1Cc1ccccc1C(=O)[O-]	ZINC000001428387	568939573	/nfs/dbraw/zinc/93/95/73/568939573.db2.gz	VEHAWJOIDCNYLT-UHFFFAOYSA-N	-2	0	418.474	4.773	50	0		HJAARL
CCCCc1ncc(/C=C(/Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1	ZINC000095060657	559079168	/nfs/dbraw/zinc/07/91/68/559079168.db2.gz	OROAFUQRIXKEMV-PDGQHHTCSA-N	-2	0	424.522	4.744	50	0	in-vitro	HJAARL
S=C([S-])N(CCN(Cc1cccs1)C(=S)[S-])Cc1cccs1	ZINC000002895819	557424333	/nfs/dbraw/zinc/42/43/33/557424333.db2.gz	APMRICCLVLRMPH-UHFFFAOYSA-N	-2	0	404.698	4.543	50	0		HJAARL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1	ZINC000002636002	568792180	/nfs/dbraw/zinc/79/21/80/568792180.db2.gz	WYLQRHJYPJNZEM-UHFFFAOYSA-N	-2	0	414.188	4.511	50	0		HJAARL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1	ZINC000029319828	558713187	/nfs/dbraw/zinc/71/31/87/558713187.db2.gz	OROAFUQRIXKEMV-LDADJPATSA-N	-2	0	424.522	4.744	50	0	fda	HJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@H]2C(=O)[O-])[C@]1(C)C(=O)[O-]	ZINC000254909196	568756777	/nfs/dbraw/zinc/75/67/77/568756777.db2.gz	YNMXEGGDGUBZKG-OFHXVDKFSA-N	-3	0	422.562	4.912	50	0		HJAARL
O=C([O-])c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)[O-])c3)c(F)c2)ccc1O	ZINC000028711379	558703981	/nfs/dbraw/zinc/70/39/81/558703981.db2.gz	DZXZHGCGNRRJEG-WMWQKROPSA-N	-2	0	420.392	4.974	50	0	in-vitro	HJAARL
CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000011566019	559110341	/nfs/dbraw/zinc/11/03/41/559110341.db2.gz	CHFGYVPVQNTHCW-UHFFFAOYSA-N	-2	0	405.516	4.796	50	0		HJAARL
O=C([O-])c1ccc(CSc2nnc(SCc3ccc(C(=O)[O-])cc3)s2)cc1	ZINC000008716936	557801830	/nfs/dbraw/zinc/80/18/30/557801830.db2.gz	UKCZDKFEOZDYFF-UHFFFAOYSA-N	-2	0	418.521	4.519	50	0		HJAARL
Cc1ccc(Oc2ccccc2[N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1	ZINC000036772568	569227725	/nfs/dbraw/zinc/22/77/25/569227725.db2.gz	XUUWZNUUYBBNKU-UHFFFAOYSA-N	-2	0	411.479	4.605	50	0		HJAARL
Cc1oc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2c1C(=O)[O-]	ZINC000006659106	569083639	/nfs/dbraw/zinc/08/36/39/569083639.db2.gz	GREGUWGUNUFFLO-UHFFFAOYSA-N	-2	0	400.239	4.547	50	0		HJAARL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000032962128	520485005	/nfs/dbraw/zinc/48/50/05/520485005.db2.gz	HOIJJDIWSBYHCO-UHFFFAOYSA-N	-2	0	416.952	4.527	50	0		HJAARL
CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000011566017	559110380	/nfs/dbraw/zinc/11/03/80/559110380.db2.gz	QYDJYUTXRGUFMB-UHFFFAOYSA-N	-2	0	405.516	4.796	50	0		HJAARL
O=C([O-])c1ccccc1Nc1nc2ccccc2c(Nc2ccccc2C(=O)[O-])n1	ZINC000002294009	569369253	/nfs/dbraw/zinc/36/92/53/569369253.db2.gz	AGDFIADADHXMTR-UHFFFAOYSA-N	-2	0	400.394	4.513	50	0		HJAARL
Cc1cccc(Oc2ccccc2[N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1	ZINC000036386979	524787387	/nfs/dbraw/zinc/78/73/87/524787387.db2.gz	CQNFVRDSXAFRAI-UHFFFAOYSA-N	-2	0	411.479	4.605	50	0		HJAARL
O=C([O-])c1c2ccccc2nc2c1C[C@@H]1C[C@H]2Cc2c1nc1ccccc1c2C(=O)[O-]	ZINC000004489484	557559390	/nfs/dbraw/zinc/55/93/90/557559390.db2.gz	RNCYOTIGFIMBBD-STQMWFEESA-N	-2	0	410.429	4.549	50	0		HJAARL
CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000011566018	559110360	/nfs/dbraw/zinc/11/03/60/559110360.db2.gz	LAMQDNGAMQUJAX-UHFFFAOYSA-N	-2	0	405.516	4.796	50	0		HJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc(C(F)(F)F)c1	ZINC000057769699	568860304	/nfs/dbraw/zinc/86/03/04/568860304.db2.gz	JLJUAUCFCXITJL-UHFFFAOYSA-N	-2	0	420.217	4.573	50	0		HJAARL