smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000059103776	554379457	/nfs/dbraw/zinc/37/94/57/554379457.db2.gz	AEGATAKZXBVAKP-MLPAPPSSSA-N	-2	1	535.328	3.291	40	10		KGCBML
COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000112240065	571435044	/nfs/dbraw/zinc/43/50/44/571435044.db2.gz	CZOUHESSQPIVFM-JLPGSUDCSA-N	-2	1	550.553	3.442	40	10		KGCBML
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc(Cl)c3[O-])c(O)c12	ZINC000261190223	572103057	/nfs/dbraw/zinc/10/30/57/572103057.db2.gz	YWVCYGLMOFNBMY-UHFFFAOYSA-N	-3	1	518.869	3.304	40	10		KGCBML
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccccc4OC)cc3)C2=O)cc1	ZINC000408533782	572184483	/nfs/dbraw/zinc/18/44/83/572184483.db2.gz	PCYFTIMTRQXGDM-HKWRFOASSA-N	-2	1	522.539	3.083	40	10		KGCBML
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)cc(I)c1[O-]	ZINC000408849146	1059746088	/nfs/dbraw/zinc/74/60/88/1059746088.db2.gz	YACMBLXDMLBGPB-NYYWCZLTSA-N	-2	1	512.643	3.045	40	10		KGCBML
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C(=O)NC2=S)cc1	ZINC000408853341	1059743002	/nfs/dbraw/zinc/74/30/02/1059743002.db2.gz	NWMIGOPSJJHTGU-CIAFOILYSA-N	-2	1	519.535	3.330	40	10		KGCBML
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-]	ZINC000408854850	1059744673	/nfs/dbraw/zinc/74/46/73/1059744673.db2.gz	AJYNUDTUDKDNHP-WUXMJOGZSA-N	-2	1	578.075	3.407	40	10		KGCBML
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000408910846	1059759349	/nfs/dbraw/zinc/75/93/49/1059759349.db2.gz	LKINLQIUVCVXBA-OVCLIPMQSA-N	-2	1	519.373	3.382	40	10		KGCBML
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408914825	1059758124	/nfs/dbraw/zinc/75/81/24/1059758124.db2.gz	ZDIYOHDCQWGZGM-OVCLIPMQSA-N	-2	1	566.373	3.224	40	10		KGCBML
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cc(Br)cc(I)c1[O-]	ZINC000408953913	1059793734	/nfs/dbraw/zinc/79/37/34/1059793734.db2.gz	QMPPQMINJPRWET-WCIBSUBMSA-N	-2	1	557.094	3.154	40	10		KGCBML
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000408955496	1059041538	/nfs/dbraw/zinc/04/15/38/1059041538.db2.gz	UOLWRNCXSAHQMI-NYYWCZLTSA-N	-2	1	510.094	3.312	40	10		KGCBML
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)c(Br)c1[O-]	ZINC000408955970	1059043174	/nfs/dbraw/zinc/04/31/74/1059043174.db2.gz	VJSVJYIFKPJLDQ-ONNFQVAWSA-N	-2	1	540.120	3.321	40	10		KGCBML
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Br)c3[O-])C2=O)cc1	ZINC000409045700	1059839939	/nfs/dbraw/zinc/83/99/39/1059839939.db2.gz	HFXDQBUPRPFTQM-NTUHNPAUSA-N	-2	1	524.121	3.370	40	10		KGCBML
O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000409057528	1059055885	/nfs/dbraw/zinc/05/58/85/1059055885.db2.gz	PQCZXFACDJGKCL-LFYBBSHMSA-N	-2	1	511.082	3.492	40	10		KGCBML
O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=C2/C(=O)[N-]C(=O)NC2=O)cc1	ZINC000409064019	1059853642	/nfs/dbraw/zinc/85/36/42/1059853642.db2.gz	FTSPBYMNPCNVMF-UHFFFAOYSA-N	-2	1	524.121	3.238	40	10		KGCBML
O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=C2\C(=O)[N-]C(=O)NC2=O)cc1	ZINC000409064019	1059853623	/nfs/dbraw/zinc/85/36/23/1059853623.db2.gz	FTSPBYMNPCNVMF-UHFFFAOYSA-N	-2	1	524.121	3.238	40	10		KGCBML
O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000409065999	1059852856	/nfs/dbraw/zinc/85/28/56/1059852856.db2.gz	LHZWXZBWDAGKIZ-UHFFFAOYSA-N	-2	1	540.189	3.403	40	10		KGCBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c(Br)c(Br)c1[O-]	ZINC000409252861	1059943472	/nfs/dbraw/zinc/94/34/72/1059943472.db2.gz	YAOSJYYKHNZVQE-IZZDOVSWSA-N	-2	1	511.126	3.377	40	10		KGCBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(Br)c(Br)c1[O-]	ZINC000409389607	1059982382	/nfs/dbraw/zinc/98/23/82/1059982382.db2.gz	CEUZTNMHJGOZPN-YRNVUSSQSA-N	-2	1	511.126	3.377	40	10		KGCBML