smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C=CC=CC1=CNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000100487570	569039302	/nfs/dbraw/zinc/03/93/02/569039302.db2.gz	YWRFBXPQBUKIHP-MDZDMXLPSA-N	-3	3	423.424	2.030	40	30		HEEBHL
O=S(=O)([O-])c1cc([O-])c2c(ccc(S(=O)(=O)[O-])c2/N=C\c2ccccc2O)c1	ZINC000017142680	558823894	/nfs/dbraw/zinc/82/38/94/558823894.db2.gz	HXWILWNIICRGQO-NVMNQCDNSA-N	-3	3	423.424	2.495	40	30		HEEBHL
C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409089563	560675206	/nfs/dbraw/zinc/67/52/06/560675206.db2.gz	JOKQZONKBCYSTO-OQLLNIDSSA-N	-2	3	404.444	2.384	40	30		HEEBHL
O=S(=O)([O-])c1cc([O-])c2c(ccc(S(=O)(=O)[O-])c2/N=C/c2ccccc2[O-])c1	ZINC000001590427	557275017	/nfs/dbraw/zinc/27/50/17/557275017.db2.gz	HXWILWNIICRGQO-GIJQJNRQSA-N	-4	3	423.424	2.495	40	30		HEEBHL
O=C1C=CC=CC1=CNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000100487568	559135732	/nfs/dbraw/zinc/13/57/32/559135732.db2.gz	YWRFBXPQBUKIHP-KTKRTIGZSA-N	-3	3	423.424	2.030	40	30		HEEBHL
O=S(=O)([O-])c1cc([O-])c2c(c1)cc(S(=O)(=O)[O-])cc2/N=C\c1ccccc1O	ZINC000013099031	560213564	/nfs/dbraw/zinc/21/35/64/560213564.db2.gz	DUCCKQSNXPFEGT-NVMNQCDNSA-N	-3	3	423.424	2.495	40	30	in-vitro	HEEBHL