smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[S@@+](=O)([O-])N=C1C=CC(=C([O-])N=C2C=CC(=S(=O)([O-])N3CCCC3)C=C2)C=C1	ZINC000409415994	560723616	/nfs/dbraw/zinc/72/36/16/560723616.db2.gz	UHXIDEMUGVWCOM-UHFFFAOYSA-O	-4	0	424.524	2.348	40	30		HEEBRL
O=C1C=CC=CC1=CNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21	ZINC000100487570	569039301	/nfs/dbraw/zinc/03/93/01/569039301.db2.gz	YWRFBXPQBUKIHP-MDZDMXLPSA-N	-2	0	423.424	2.030	40	30		HEEBRL
Cc1nnc(N=NCc2ccc(C(=O)[O-])cc2)nc1N=NCc1ccc(C(=O)[O-])cc1	ZINC000027579552	526352764	/nfs/dbraw/zinc/35/27/64/526352764.db2.gz	WEBLGHPNKRKUAJ-OIEABDAFSA-N	-2	0	419.401	2.468	40	30		HEEBRL
Cc1ccc(-c2c(C#N)c([O-])n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650972	569031685	/nfs/dbraw/zinc/03/16/85/569031685.db2.gz	PWZGPJHLSBUICT-UHFFFAOYSA-N	-2	0	406.423	2.205	40	30		HEEBRL
O=S(=O)([O-])c1cc(O)c2c(ccc(S(=O)(=O)[O-])c2/N=C\c2ccccc2O)c1	ZINC000017142680	558823891	/nfs/dbraw/zinc/82/38/91/558823891.db2.gz	HXWILWNIICRGQO-NVMNQCDNSA-N	-2	0	423.424	2.495	40	30		HEEBRL
O=S(=O)([O-])c1cc(O)c2c(ccc(S(=O)(=O)[O-])c2/N=C/c2ccccc2O)c1	ZINC000001590427	557275011	/nfs/dbraw/zinc/27/50/11/557275011.db2.gz	HXWILWNIICRGQO-GIJQJNRQSA-N	-2	0	423.424	2.495	40	30		HEEBRL
O=[N+]([O-])c1cc(/C=N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1	ZINC000100505086	560725364	/nfs/dbraw/zinc/72/53/64/560725364.db2.gz	CEBPZZBOJYRYOV-IAGONARPSA-N	-2	0	420.250	2.184	40	30		HEEBRL
O=C1C=CC=CC1=CNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21	ZINC000100487568	559135730	/nfs/dbraw/zinc/13/57/30/559135730.db2.gz	YWRFBXPQBUKIHP-KTKRTIGZSA-N	-2	0	423.424	2.030	40	30		HEEBRL
O=S(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2/N=C\c1ccccc1O	ZINC000013099031	560213562	/nfs/dbraw/zinc/21/35/62/560213562.db2.gz	DUCCKQSNXPFEGT-NVMNQCDNSA-N	-2	0	423.424	2.495	40	30	in-vitro	HEEBRL