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([N-]S(=O)(=O)c2ccccc2Cl)cnc1N1CCCC1	ZINC000064843334	205197539	/nfs/dbraw/zinc/19/75/39/205197539.db2.gz	HAZGDMGFVHGXMF-UHFFFAOYSA-N	-2	0	381.841	2.834	10	0		GFAERL
Cc1ncc(S(=O)(=O)[N-]c2cc(Br)ccc2C(=O)[O-])s1	ZINC000229619230	553064546	/nfs/dbraw/zinc/06/45/46/553064546.db2.gz	OVOXRNJNSLFWPB-UHFFFAOYSA-N	-2	0	377.241	2.713	10	0		GFAERL
COc1ccc([C@H](C(=O)[O-])[C@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC	ZINC000013587800	204497385	/nfs/dbraw/zinc/49/73/85/204497385.db2.gz	NFACICSQCYRXMS-HDICACEKSA-N	-2	0	390.388	2.758	10	0		GFAERL
O=C([O-])c1cc(Br)ccc1[N-]S(=O)(=O)c1cccnc1Cl	ZINC000050200993	654718479	/nfs/dbraw/zinc/71/84/79/654718479.db2.gz	LOWWDFLTCAGZDZ-UHFFFAOYSA-N	-2	0	391.630	2.997	10	0		GFAERL
COc1ccc(Cl)cc1C(=O)NCCc1ccc(OP(=O)([O-])[O-])cc1	ZINC000022054658	207247226	/nfs/dbraw/zinc/24/72/26/207247226.db2.gz	RHSICLBXTJYWMY-UHFFFAOYSA-N	-2	0	385.740	2.793	10	0	in-vitro	GFAERL
CCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1	ZINC000226857855	570461868	/nfs/dbraw/zinc/46/18/68/570461868.db2.gz	DHOZBMQJUKBLCK-UHFFFAOYSA-N	-2	0	377.418	2.997	10	0		GFAERL
CCC[C@@H](NC(=O)c1cc(Br)c([O-])c(Br)c1)C(=O)[O-]	ZINC000263379635	655451432	/nfs/dbraw/zinc/45/14/32/655451432.db2.gz	BJPWMKXNDZKPMA-SECBINFHSA-N	-2	0	395.047	2.900	10	0		GFAERL
CC(=O)N[C@@H](CSc1c2ccccc2cn1[C@@H](C(=O)[O-])C(C)C)C(=O)[O-]	ZINC000003646028	209229804	/nfs/dbraw/zinc/22/98/04/209229804.db2.gz	DLQUETFHQQTKAC-LSDHHAIUSA-N	-2	0	378.450	2.604	10	0		GFAERL
CCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1	ZINC000226856546	570461797	/nfs/dbraw/zinc/46/17/97/570461797.db2.gz	YNIVAULIYHVUNA-UHFFFAOYSA-N	-2	0	393.417	2.697	10	0		GFAERL
O=C([O-])c1ccc(Cl)cc1[N-]S(=O)(=O)c1cncc(Br)c1	ZINC000044242900	551143419	/nfs/dbraw/zinc/14/34/19/551143419.db2.gz	UTHYTEGJHIWTIB-UHFFFAOYSA-N	-2	0	391.630	2.997	10	0		GFAERL
O=S(=O)([O-])c1c2ccccc2[nH]c1-c1[nH]c2ccccc2c1S(=O)(=O)[O-]	ZINC000065743057	222134909	/nfs/dbraw/zinc/13/49/09/222134909.db2.gz	YWCHFJMFHIEJHP-UHFFFAOYSA-N	-2	0	392.414	2.810	10	0	in-vitro	GFAERL
Cc1noc(C)c1S(=O)(=O)[N-]c1cc(Br)ccc1C(=O)[O-]	ZINC000037742546	654616106	/nfs/dbraw/zinc/61/61/06/654616106.db2.gz	FVXWEGQQCOMYKL-UHFFFAOYSA-N	-2	0	375.200	2.553	10	0		GFAERL
O=C([O-])Cn1c(CSc2nc3ccccc3n2CC(=O)[O-])nc2ccccc21	ZINC000045918795	212119132	/nfs/dbraw/zinc/11/91/32/212119132.db2.gz	HEOVBSNZQTVNHE-UHFFFAOYSA-N	-2	0	396.428	2.848	10	0		GFAERL
CCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1	ZINC000226856049	222706756	/nfs/dbraw/zinc/70/67/56/222706756.db2.gz	MYIPCZBUWFHLLO-UHFFFAOYSA-N	-2	0	383.809	2.952	10	0		GFAERL
COc1ccc([C@@H](C(=O)[O-])[C@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC	ZINC000013587801	221275872	/nfs/dbraw/zinc/27/58/72/221275872.db2.gz	NFACICSQCYRXMS-QZTJIDSGSA-N	-2	0	390.388	2.758	10	0		GFAERL
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(Br)cc1C(=O)[O-]	ZINC000013268040	654503719	/nfs/dbraw/zinc/50/37/19/654503719.db2.gz	DHLOFQNXKUJPQX-UHFFFAOYSA-N	-2	0	375.200	2.553	10	0		GFAERL
COc1cc(/C=C/C(=O)[O-])cc(-c2cc(/C=C/C(=O)[O-])cc(OC)c2O)c1O	ZINC000001531837	560181491	/nfs/dbraw/zinc/18/14/91/560181491.db2.gz	LBQZVWQOPFFQJI-GGWOSOGESA-N	-2	0	386.356	2.978	10	0	in-vitro	GFAERL
O=C([O-])c1ccc(Br)cc1[N-]S(=O)(=O)c1cccnc1Cl	ZINC000037742604	654616025	/nfs/dbraw/zinc/61/60/25/654616025.db2.gz	ZGHLUWURVJIXHB-UHFFFAOYSA-N	-2	0	391.630	2.997	10	0		GFAERL
Cc1ccc(F)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cnc1N1CCCC1	ZINC000064843902	205198816	/nfs/dbraw/zinc/19/88/16/205198816.db2.gz	MQAAPOTVTHHJBL-UHFFFAOYSA-N	-2	0	379.413	2.628	10	0		GFAERL
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCC2)cc1C	ZINC000064843895	570564797	/nfs/dbraw/zinc/56/47/97/570564797.db2.gz	HAPSZWCXWAZKMP-UHFFFAOYSA-N	-2	0	375.450	2.798	10	0		GFAERL
Cc1onc(-c2cccc(S(=O)(=O)[O-])c2)c1-c1cccc(S(=O)(=O)[O-])c1	ZINC000504767965	534595266	/nfs/dbraw/zinc/59/52/66/534595266.db2.gz	UHPGLINSPXBSOI-UHFFFAOYSA-N	-2	0	395.414	2.810	10	0		GFAERL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N(C)C)c(C(=O)[O-])c1	ZINC000032962249	551132297	/nfs/dbraw/zinc/13/22/97/551132297.db2.gz	JRYAJADKRRTHOX-UHFFFAOYSA-N	-2	0	384.841	2.914	10	0		GFAERL
Cc1ncc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)[O-])s1	ZINC000229618798	553064497	/nfs/dbraw/zinc/06/44/97/553064497.db2.gz	BKVBDWPURQGKGL-UHFFFAOYSA-N	-2	0	377.241	2.713	10	0		GFAERL
CCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000226860574	553062199	/nfs/dbraw/zinc/06/21/99/553062199.db2.gz	KEHINARMMGITGM-UHFFFAOYSA-N	-2	0	383.809	2.952	10	0		GFAERL
CCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000226857243	222707124	/nfs/dbraw/zinc/70/71/24/222707124.db2.gz	AJEOMHIUYMFWTO-UHFFFAOYSA-N	-2	0	377.418	2.997	10	0		GFAERL
CCC[C@H](NC(=O)c1cc(Br)c([O-])c(Br)c1)C(=O)[O-]	ZINC000263379637	655451376	/nfs/dbraw/zinc/45/13/76/655451376.db2.gz	BJPWMKXNDZKPMA-VIFPVBQESA-N	-2	0	395.047	2.900	10	0		GFAERL
Cc1cccc2sc(NC(=O)c3c(C(=O)[O-])cccc3S(=O)(=O)[O-])nc21	ZINC000011613908	221118478	/nfs/dbraw/zinc/11/84/78/221118478.db2.gz	UUUWTWINCFWDRE-UHFFFAOYSA-N	-2	0	392.414	2.802	10	0		GFAERL
COc1ccc([C@H](C(=O)[O-])[C@@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC	ZINC000013587798	221276038	/nfs/dbraw/zinc/27/60/38/221276038.db2.gz	NFACICSQCYRXMS-ROUUACIJSA-N	-2	0	390.388	2.758	10	0		GFAERL
O=C([O-])c1cc(Br)cc([N-]S(=O)(=O)c2cccnc2Cl)c1	ZINC000166578074	655141761	/nfs/dbraw/zinc/14/17/61/655141761.db2.gz	HMTFLPMKDXHVPF-UHFFFAOYSA-N	-2	0	391.630	2.997	10	0		GFAERL
CN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000064844075	222085027	/nfs/dbraw/zinc/08/50/27/222085027.db2.gz	MUYMVUAJDUQOEG-UHFFFAOYSA-N	-2	0	390.248	2.953	10	0		GFAERL
CCOc1ccc(S(=O)(=O)c2ccc(OCC)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000077313183	222278084	/nfs/dbraw/zinc/27/80/84/222278084.db2.gz	DSGDOXYEZTYKNT-UHFFFAOYSA-N	-2	0	394.401	2.713	10	0	in-vitro	GFAERL
O=C([O-])CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Br)c2)C1=O	ZINC000096469760	655031155	/nfs/dbraw/zinc/03/11/55/655031155.db2.gz	IBBSCCLNUFCECC-BAQGIRSFSA-N	-2	0	392.614	2.929	10	0		GFAERL