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([N-]S(=O)(=O)c1ccccc1Cl)Nc1ncnc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000003146898	552297198	/nfs/dbraw/zinc/29/71/98/552297198.db2.gz	SNEDSMSBUWFOBG-UHFFFAOYSA-N	-2	0	546.374	2.199	10	0		KEAERL
CC1(C)O[C@@H](CC(=O)[O-])[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)[O-]	ZINC000004095675	560193560	/nfs/dbraw/zinc/19/35/60/560193560.db2.gz	WOJQWDNWUNSRTA-MSGMIQHVSA-N	-2	0	506.548	2.178	10	0	in-vitro	KEAERL
CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@@H]1CCCCCCC(=O)[O-]	ZINC000004099068	571686107	/nfs/dbraw/zinc/68/61/07/571686107.db2.gz	HXBAELAEMDXAJM-HGXVDLNLSA-N	-2	0	643.800	2.094	10	0	endogenous,in-man	KEAERL
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])C(=O)C[C@@H]1SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000004099069	571686225	/nfs/dbraw/zinc/68/62/25/571686225.db2.gz	HXBAELAEMDXAJM-HOTJAENVSA-N	-2	0	643.800	2.094	10	0	endogenous,in-man	KEAERL
CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@H]1CCCCCCC(=O)[O-]	ZINC000004099070	574412232	/nfs/dbraw/zinc/41/22/32/574412232.db2.gz	HXBAELAEMDXAJM-AZLWCJPDSA-N	-2	0	643.800	2.094	10	0	endogenous,in-vitro	KEAERL
CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@H]1CCCCCCC(=O)[O-]	ZINC000004099071	574412238	/nfs/dbraw/zinc/41/22/38/574412238.db2.gz	HXBAELAEMDXAJM-URUZFZARSA-N	-2	0	643.800	2.094	10	0	endogenous,in-vitro	KEAERL
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](c3c(C)n(C)n(-c4ccccc4)c3=O)S(=O)(=O)[O-])cc2)nn1	ZINC000004194719	561694099	/nfs/dbraw/zinc/69/40/99/561694099.db2.gz	BGLHAKAJGYLSOX-QFIPXVFZSA-N	-2	0	560.614	2.082	10	0	in-man	KEAERL
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](c3c(C)n(C)n(-c4ccccc4)c3=O)S(=O)(=O)[O-])cc2)nn1	ZINC000005502399	561696084	/nfs/dbraw/zinc/69/60/84/561696084.db2.gz	BGLHAKAJGYLSOX-JOCHJYFZSA-N	-2	0	560.614	2.082	10	0	in-man	KEAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000008234392	561705488	/nfs/dbraw/zinc/70/54/88/561705488.db2.gz	MAXKTGFGXCXJFY-HHUAQUJWSA-N	-2	0	568.704	2.394	10	0	in-vitro	KEAERL
CCOc1cc(NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(F)cc2)CCO1	ZINC000072132269	553643422	/nfs/dbraw/zinc/64/34/22/553643422.db2.gz	CHDDVZKTRICFBM-GOSISDBHSA-N	-2	0	596.008	2.128	10	0	in-vitro	KEAERL
CCOc1cc(NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(F)cc2)CCO1	ZINC000072132270	553643359	/nfs/dbraw/zinc/64/33/59/553643359.db2.gz	CHDDVZKTRICFBM-SFHVURJKSA-N	-2	0	596.008	2.128	10	0	in-vitro	KEAERL
CC(C)c1nc(C(C)C)c(CO[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000077287183	553658818	/nfs/dbraw/zinc/65/88/18/553658818.db2.gz	AKMUKCNIVAOAKJ-YKYYUPDGSA-N	-2	0	621.655	2.143	10	0	in-vitro	KEAERL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077292130	553659365	/nfs/dbraw/zinc/65/93/65/553659365.db2.gz	JVRRLPUZNDYCTR-QYCHHQBPSA-N	-2	0	600.646	2.095	10	0	in-vitro	KEAERL
CCCCCc1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)[O-])=C[C@@H]21	ZINC000077319294	553664852	/nfs/dbraw/zinc/66/48/52/553664852.db2.gz	BHNZRIZYCGDZNQ-UCEZHQNTSA-N	-2	0	520.575	2.366	10	0	in-vitro	KEAERL
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O	ZINC000150340576	571457826	/nfs/dbraw/zinc/45/78/26/571457826.db2.gz	RCIFCAJYIPUCJW-LOBXSXFTSA-N	-2	0	821.759	2.266	10	0		KEAERL
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@H](C)O	ZINC000150340581	571457827	/nfs/dbraw/zinc/45/78/27/571457827.db2.gz	RCIFCAJYIPUCJW-HQDNAUPQSA-N	-2	0	821.759	2.266	10	0		KEAERL
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@H](C)O	ZINC000150340582	571457845	/nfs/dbraw/zinc/45/78/45/571457845.db2.gz	RCIFCAJYIPUCJW-IDZLCFJISA-N	-2	0	821.759	2.266	10	0		KEAERL