smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000003871933	552421066	/nfs/dbraw/zinc/42/10/66/552421066.db2.gz	XDZKBRJLTGRPSS-ZSKFQXOHSA-N	-2	0	584.683	0.999	50	30	in-vitro	KCEARL
O=C(C/C(=N/[O-])C(=O)NO)c1ccc(N2CCN(c3ccc(C(=O)C/C(=N/[O-])C(=O)NO)cc3)CC2)cc1	ZINC000005345122	552497925	/nfs/dbraw/zinc/49/79/25/552497925.db2.gz	NWTOMBUPMFUYLA-DQIQZUARSA-N	-2	0	526.506	0.830	50	30		KCEARL
O=C([N-]CCS(=O)(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCS(=O)(=O)[O-]	ZINC000033354743	553931129	/nfs/dbraw/zinc/93/11/29/553931129.db2.gz	MNZIFELNVZMTDN-UHFFFAOYSA-N	-4	0	554.337	0.171	50	30		KCEARL
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000100045075	554193250	/nfs/dbraw/zinc/19/32/50/554193250.db2.gz	XDZKBRJLTGRPSS-IYTPARGDSA-N	-2	0	584.683	0.999	50	30		KCEARL
O=C1c2cc(S(=O)(=O)[O-])ccc2NC1=C1Nc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C1=O	ZINC000100078286	554205533	/nfs/dbraw/zinc/20/55/33/554205533.db2.gz	CNNOYTGBYSBIAQ-BUHFOSPRSA-N	-3	0	502.460	0.555	50	30		KCEARL
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000252676465	572280217	/nfs/dbraw/zinc/28/02/17/572280217.db2.gz	XDZKBRJLTGRPSS-CXAGYDPISA-N	-2	0	584.683	0.999	50	30		KCEARL
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@@H]12)c1csc(N)n1	ZINC000252676466	572280149	/nfs/dbraw/zinc/28/01/49/572280149.db2.gz	XDZKBRJLTGRPSS-DYVFJYSZSA-N	-2	0	584.683	0.999	50	30		KCEARL
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@@H]12)c1csc(N)n1	ZINC000252676467	572280160	/nfs/dbraw/zinc/28/01/60/572280160.db2.gz	XDZKBRJLTGRPSS-GUYCJALGSA-N	-2	0	584.683	0.999	50	30		KCEARL
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000252676468	572280223	/nfs/dbraw/zinc/28/02/23/572280223.db2.gz	XDZKBRJLTGRPSS-SUMWQHHRSA-N	-2	0	584.683	0.999	50	30		KCEARL
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000253501859	562881887	/nfs/dbraw/zinc/88/18/87/562881887.db2.gz	NGSCTGPAVYAVKO-HKRYWZRUSA-N	-2	0	575.611	0.933	50	30		KCEARL
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000253501861	562881879	/nfs/dbraw/zinc/88/18/79/562881879.db2.gz	NGSCTGPAVYAVKO-KPAIUBJVSA-N	-2	0	575.611	0.933	50	30		KCEARL
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000253501863	562881882	/nfs/dbraw/zinc/88/18/82/562881882.db2.gz	NGSCTGPAVYAVKO-ROUCNHKESA-N	-2	0	575.611	0.933	50	30		KCEARL
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CC[C@H]12)c1csc(N)n1	ZINC000585091604	1066242160	/nfs/dbraw/zinc/24/21/60/1066242160.db2.gz	NUMCHZBACXKZAT-PAUGVNGBSA-N	-2	0	566.643	1.088	50	30		KCEARL