smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c(COc2ccc(CC)cc2Br)nnc1SCC(=O)[O-]	ZINC000026469911	519185607	/nfs/dbraw/zinc/18/56/07/519185607.db2.gz	OBUKWVMQVWVRSV-UHFFFAOYSA-N	-1	0	412.309	3.545	10	30		HHEERM
CN(C)N1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)SC1=Nc1ccccc1	ZINC000252603888	569297234	/nfs/dbraw/zinc/29/72/34/569297234.db2.gz	FTTQOPDJJRHVOT-OCFWRVAFSA-N	-1	0	420.494	3.807	10	30		HHEERM
CC(=O)N(C)c1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000005383034	557649934	/nfs/dbraw/zinc/64/99/34/557649934.db2.gz	ZXCOMLGUWCZMRI-WNAAXNPUSA-N	-1	0	411.465	3.888	10	30		HHEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(Br)cc2)cc1	ZINC000034715608	518477909	/nfs/dbraw/zinc/47/79/09/518477909.db2.gz	QDTPNQDHGQBWME-WCIBSUBMSA-N	-1	0	423.288	3.766	10	30		HHEERM
CC/N=C1/S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C(=O)N1CC	ZINC000033663097	520208045	/nfs/dbraw/zinc/20/80/45/520208045.db2.gz	SGMSBLRHJVGASC-UNQHAAFXSA-N	-1	0	412.895	3.514	10	30		HHEERM
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@@]21C	ZINC000065740797	568940047	/nfs/dbraw/zinc/94/00/47/568940047.db2.gz	RJXTYFJQRRJYBS-AANPDWTMSA-N	-1	0	418.511	3.659	10	30	in-vitro	HHEERM
COc1ccc(C(=O)CSc2nnc(NN=C(C)c3ccccc3)[nH]2)cc1OC	ZINC000006213515	557694401	/nfs/dbraw/zinc/69/44/01/557694401.db2.gz	TVQXVFGGNVMPRZ-XKZIYDEJSA-N	-1	0	411.487	3.633	10	30		HHEERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000012493900	571693882	/nfs/dbraw/zinc/69/38/82/571693882.db2.gz	ZZUMXQCSMJCDDC-DFQOQHGMSA-N	-1	0	404.547	3.577	10	30	endogenous,in-man	HHEERM
C=CCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)[O-])c3C)c2C)C(=O)NC1=S	ZINC000033424003	518831879	/nfs/dbraw/zinc/83/18/79/518831879.db2.gz	DEQFMGFATMIMGI-BOPFTXTBSA-N	-1	0	423.494	3.754	10	30		HHEERM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000087527649	518210976	/nfs/dbraw/zinc/21/09/76/518210976.db2.gz	NMRMMCZURGCYED-UDBJPGPLSA-N	-1	0	403.519	3.727	10	30	in-vitro	HHEERM
COc1cccc(C(=O)CSc2nnc(NN=Cc3c[nH]c4ccccc34)[nH]2)c1	ZINC000006248322	557696123	/nfs/dbraw/zinc/69/61/23/557696123.db2.gz	MQIGVRVNVQBUOY-SSDVNMTOSA-N	-1	0	406.471	3.716	10	30		HHEERM
O=c1nc(N/N=C/C(Br)=C/c2ccccc2)[n-]nc1Cc1ccccc1	ZINC000005729042	557671333	/nfs/dbraw/zinc/67/13/33/557671333.db2.gz	QZPMRCZVZPXICL-ZCZOCWKKSA-N	-1	0	410.275	3.589	10	30		HHEERM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O	ZINC000001156827	518838280	/nfs/dbraw/zinc/83/82/80/518838280.db2.gz	HTQPRIZDGJMXQY-CPNJWEJPSA-N	-1	0	420.465	3.621	10	30		HHEERM
COc1ccccc1/N=C1/S/C(=C\C(=O)[O-])C(=O)N1CCc1c[nH]c2ccccc12	ZINC000008771197	557806771	/nfs/dbraw/zinc/80/67/71/557806771.db2.gz	GABPLTXVYLIYIK-QLIPUSLZSA-N	-1	0	421.478	3.951	10	30		HHEERM
CN(C)N1C(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)SC1=Nc1ccccc1	ZINC000252603889	569297278	/nfs/dbraw/zinc/29/72/78/569297278.db2.gz	FTTQOPDJJRHVOT-PTOVGEMASA-N	-1	0	420.494	3.807	10	30		HHEERM