smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@]1(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]21	ZINC000014589480	560222725	/nfs/dbraw/zinc/22/27/25/560222725.db2.gz	NLRQZPPGJODQAH-YIUPMNOESA-N	-1	0	403.413	-1.726	1	0	in-vitro	HAAFRM
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000039180894	291151249	/nfs/dbraw/zinc/15/12/49/291151249.db2.gz	XSCVKBFEPYGZSL-JYVCFIOWSA-N	-1	0	404.368	-1.747	1	0		HAAFRM
CC[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(C(=O)[O-])[C@H]1CC(=O)OC	ZINC000059587064	291153629	/nfs/dbraw/zinc/15/36/29/291153629.db2.gz	JMQHOGABGMTPGK-FMTMRQKPSA-N	-1	0	404.412	-1.208	1	0	biogenic,in-vitro	HAAFRM
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)[O-])C=C[C@H]12	ZINC000084154205	291154501	/nfs/dbraw/zinc/15/45/01/291154501.db2.gz	QXLZMFXGMGPPHW-JACXBSBZSA-N	-1	0	402.352	-2.281	1	0	biogenic,in-vitro	HAAFRM
CO[C@H]1C=C(CO)[C@H]2[C@@H]1C(C(=O)[O-])=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085529972	291156908	/nfs/dbraw/zinc/15/69/08/291156908.db2.gz	UGWIKFJKKFUZBT-MENQLARSSA-N	-1	0	404.368	-2.693	1	0	biogenic,in-vitro	HAAFRM
CO[C@H]1C=C(CO)[C@@H]2[C@@H]1C(C(=O)[O-])=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913536	291156912	/nfs/dbraw/zinc/15/69/12/291156912.db2.gz	UGWIKFJKKFUZBT-ZVMYYMQKSA-N	-1	0	404.368	-2.693	1	0	biogenic,in-vitro	HAAFRM
N=C1N2C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@H](COC(N)=O)N1O	ZINC000138792825	560045378	/nfs/dbraw/zinc/04/53/78/560045378.db2.gz	CETRDCWBMBILAL-GNCACROUSA-N	-1	0	411.353	-4.743	1	0	endogenous,in-man	HAAFRM
N=C1N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@H](COC(N)=O)N1O	ZINC000138792959	560045356	/nfs/dbraw/zinc/04/53/56/560045356.db2.gz	CETRDCWBMBILAL-AFCWFEKTSA-N	-1	0	411.353	-4.743	1	0	endogenous,in-man	HAAFRM
N=C1N2C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23NC(=[NH2+])N[C@@H]3[C@H](COC(N)=O)N1O	ZINC000138793099	560045371	/nfs/dbraw/zinc/04/53/71/560045371.db2.gz	CETRDCWBMBILAL-LUMVGBRKSA-N	-1	0	411.353	-4.743	1	0	endogenous,in-man	HAAFRM
N=C1N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23NC(=[NH2+])N[C@@H]3[C@H](COC(N)=O)N1O	ZINC000138793224	560045353	/nfs/dbraw/zinc/04/53/53/560045353.db2.gz	CETRDCWBMBILAL-JVJCOLAWSA-N	-1	0	411.353	-4.743	1	0	endogenous,in-man	HAAFRM