smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1nc(N/N=C/c2ccc(O)cc2[O-])[n-]nc1Cc1ccccc1	ZINC000017028763	441235431	/nfs/dbraw/zinc/23/54/31/441235431.db2.gz	HIVNMBRRBSFDLD-VCHYOVAHSA-N	-2	3	337.339	1.613	50	30		EDEAHL
CCc1c([O-])nc(SCC(=O)Nc2ccccc2C#N)[n-]c1=O	ZINC000000069522	209399487	/nfs/dbraw/zinc/39/94/87/209399487.db2.gz	JRNNONZMEASXRK-UHFFFAOYSA-N	-2	3	330.369	1.269	50	30		EDEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1cccc(C(=O)[O-])c1	ZINC000003227205	440892160	/nfs/dbraw/zinc/89/21/60/440892160.db2.gz	ZGZTWAGMCRPEPT-UHFFFAOYSA-N	-2	3	334.335	1.978	50	30		EDEAHL
Cc1n[n-]c(=S)n(N=Cc2cc(Br)ccc2[O-])c1=O	ZINC000100151835	219093458	/nfs/dbraw/zinc/09/34/58/219093458.db2.gz	VBRWUMJDLUWHDQ-WLRTZDKTSA-N	-2	3	341.190	1.960	50	30		EDEAHL
O=C([O-])c1ccc(-c2ccc(C=Nc3c[nH]c(=O)[n-]c3=O)o2)cc1	ZINC000013799668	441166896	/nfs/dbraw/zinc/16/68/96/441166896.db2.gz	SWFDBADHONLNBV-REZTVBANSA-N	-2	3	325.280	1.772	50	30		EDEAHL
COc1ccc(C([O-])=C2[C@@]3(C#N)C(=O)[N-]C(=O)[C@@]23C#N)cc1OC	ZINC000207739600	443049135	/nfs/dbraw/zinc/04/91/35/443049135.db2.gz	IVUCFDUKOWINOW-BZWBGLRVSA-N	-2	3	325.280	1.033	50	30		EDEAHL
CCCOc1ccc(C=NNc2nc([O-])c(CC(=O)[O-])s2)cc1	ZINC000005978807	440975775	/nfs/dbraw/zinc/97/57/75/440975775.db2.gz	DWKGYZQXZUGGDM-RGZVIEDOSA-N	-2	3	335.385	1.872	50	30		EDEAHL
CCCOc1ccc(C=[NH+][N-]c2nc([O-])c(CC(=O)[O-])s2)cc1	ZINC000005978807	440975781	/nfs/dbraw/zinc/97/57/81/440975781.db2.gz	DWKGYZQXZUGGDM-RGZVIEDOSA-N	-2	3	335.385	1.872	50	30		EDEAHL
Cc1n[n-]c(=S)n(N=Cc2ccc([O-])c(Br)c2)c1=O	ZINC000000553090	440829353	/nfs/dbraw/zinc/82/93/53/440829353.db2.gz	WTKDCIMVJWFIMT-WLRTZDKTSA-N	-2	3	341.190	1.960	50	30		EDEAHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CC1CC1	ZINC000073538220	441322760	/nfs/dbraw/zinc/32/27/60/441322760.db2.gz	DYTLJLGXIOPHRG-UHFFFAOYSA-N	-2	3	337.401	1.492	50	30		EDEAHL
CC(C)CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000000249389	440809509	/nfs/dbraw/zinc/80/95/09/440809509.db2.gz	SZCAMVOJGGTTTI-UHFFFAOYSA-N	-2	3	334.419	1.749	50	30		EDEAHL
COc1cc(/C=N\Nc2nc(=O)cn[n-]2)cc(Br)c1[O-]	ZINC000031843531	441540560	/nfs/dbraw/zinc/54/05/60/441540560.db2.gz	REQCMOSHCINZKX-PQMHYQBVSA-N	-2	3	340.137	1.088	50	30		EDEAHL
CC(=O)C(N=Nc1ccc(S(=O)(=O)[O-])cc1)=C([O-])C(F)(F)F	ZINC000004712280	210256189	/nfs/dbraw/zinc/25/61/89/210256189.db2.gz	JUHVIKKHRRESER-CXUHLZMHSA-N	-2	3	338.263	1.422	50	30		EDEAHL
CC([O-])=C(N=Nc1ccc(S(=O)(=O)[O-])cc1)C(=O)C(F)(F)F	ZINC000004712280	210256194	/nfs/dbraw/zinc/25/61/94/210256194.db2.gz	JUHVIKKHRRESER-CXUHLZMHSA-N	-2	3	338.263	1.422	50	30		EDEAHL
O=c1[nH]c([O-])c(C=Nc2ccccc2[O-])c(=O)n1-c1ccc(F)cc1	ZINC000101649144	441160110	/nfs/dbraw/zinc/16/01/10/441160110.db2.gz	LHQFETYZXSTVBX-DJKKODMXSA-N	-2	3	341.298	1.827	50	30		EDEAHL
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c([O-])c1C=Nc1ccccc1[O-]	ZINC000101649144	441160112	/nfs/dbraw/zinc/16/01/12/441160112.db2.gz	LHQFETYZXSTVBX-DJKKODMXSA-N	-2	3	341.298	1.827	50	30		EDEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1ccc(O)c([O-])c1	ZINC000013718966	441165275	/nfs/dbraw/zinc/16/52/75/441165275.db2.gz	BCGQEYJXEPBTJB-DNTJNYDQSA-N	-2	3	349.350	1.520	50	30		EDEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000100016123	219088455	/nfs/dbraw/zinc/08/84/55/219088455.db2.gz	CUCUKLJLRRAKFN-VOJFVSQTSA-N	-2	3	344.319	1.500	50	30	biogenic,in-vivo	EDEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000100016123	219088458	/nfs/dbraw/zinc/08/84/58/219088458.db2.gz	CUCUKLJLRRAKFN-VOJFVSQTSA-N	-2	3	344.319	1.500	50	30	biogenic,in-vivo	EDEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000100016123	219088460	/nfs/dbraw/zinc/08/84/60/219088460.db2.gz	CUCUKLJLRRAKFN-VOJFVSQTSA-N	-2	3	344.319	1.500	50	30	biogenic,in-vivo	EDEAHL
COc1cc(-c2c(C#N)c(N)[nH]c3nc(=S)[n-]c(=O)c2-3)ccc1[O-]	ZINC000001797795	286189619	/nfs/dbraw/zinc/18/96/19/286189619.db2.gz	HSSAIFWPEFRQKB-UHFFFAOYSA-N	-2	3	341.352	1.442	50	30		EDEAHL
CCCCC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000002473975	440862660	/nfs/dbraw/zinc/86/26/60/440862660.db2.gz	XSMKUAWEYKUXOB-UHFFFAOYSA-N	-2	3	334.419	1.894	50	30		EDEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1ccccc1[O-]	ZINC000013735783	441166639	/nfs/dbraw/zinc/16/66/39/441166639.db2.gz	BOOJTMLLKZOZDT-AWQFTUOYSA-N	-2	3	333.351	1.815	50	30		EDEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000100016131	219087999	/nfs/dbraw/zinc/08/79/99/219087999.db2.gz	CUCUKLJLRRAKFN-ADLMAVQZSA-N	-2	3	344.319	1.500	50	30	biogenic,in-vivo	EDEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000100016131	219088000	/nfs/dbraw/zinc/08/80/00/219088000.db2.gz	CUCUKLJLRRAKFN-ADLMAVQZSA-N	-2	3	344.319	1.500	50	30	biogenic,in-vivo	EDEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000100016131	219088002	/nfs/dbraw/zinc/08/80/02/219088002.db2.gz	CUCUKLJLRRAKFN-ADLMAVQZSA-N	-2	3	344.319	1.500	50	30	biogenic,in-vivo	EDEAHL