smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N([O-])CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN([O-])C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000004096830	571685539	/nfs/dbraw/zinc/68/55/39/571685539.db2.gz	KDHHWXGBNUCREU-HOTGVXAUSA-N	-5	3	564.545	-1.463	10	30	endogenous,in-man	KAEEHL
CC(=O)N([O-])CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000004096830	571685534	/nfs/dbraw/zinc/68/55/34/571685534.db2.gz	KDHHWXGBNUCREU-HOTGVXAUSA-N	-4	3	564.545	-1.463	10	30	endogenous,in-man	KAEEHL
Nc1nc(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC=O)c(=O)[n-]1	ZINC000008220068	571691854	/nfs/dbraw/zinc/69/18/54/571691854.db2.gz	NDXMRXXKCCKQQV-UUOKFMHZSA-N	-5	3	541.196	-1.816	10	30	endogenous,in-man	KAEEHL
CN(C)[C@@H]1C([O-])=C(C(=O)N[C@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000022462747	561759430	/nfs/dbraw/zinc/75/94/30/561759430.db2.gz	HRWVXKVRSNICJQ-USKNGENDSA-N	-3	3	630.651	-1.563	10	30	in-man	KAEEHL
CN(C)[C@@H]1C(=O)C(C(=O)N[C@H](C(=O)[O-])N2CCN(CCO)CC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000022462747	561759428	/nfs/dbraw/zinc/75/94/28/561759428.db2.gz	HRWVXKVRSNICJQ-USKNGENDSA-N	-3	3	630.651	-1.563	10	30	in-man	KAEEHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000022463289	561759442	/nfs/dbraw/zinc/75/94/42/561759442.db2.gz	XATZHCXBMKRRDO-REHNUXHNSA-N	-2	3	586.642	-1.016	10	30	in-man	KAEEHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCN(CCO)CC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000022463289	561759441	/nfs/dbraw/zinc/75/94/41/561759441.db2.gz	XATZHCXBMKRRDO-REHNUXHNSA-N	-2	3	586.642	-1.016	10	30	in-man	KAEEHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000030160200	571742016	/nfs/dbraw/zinc/74/20/16/571742016.db2.gz	OZXPZOHWSFDUDY-RYGANQNKSA-O	-4	3	631.545	-2.537	10	30	endogenous,in-man	KAEEHL
CN(C)[C@@H]1C([O-])=C(C(=O)N[C@@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000040163232	562073156	/nfs/dbraw/zinc/07/31/56/562073156.db2.gz	HRWVXKVRSNICJQ-KTHLRIJYSA-N	-3	3	630.651	-1.563	10	30	in-man	KAEEHL
CN(C)[C@@H]1C(=O)C(C(=O)N[C@@H](C(=O)[O-])N2CCN(CCO)CC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000040163232	562073154	/nfs/dbraw/zinc/07/31/54/562073154.db2.gz	HRWVXKVRSNICJQ-KTHLRIJYSA-N	-3	3	630.651	-1.563	10	30	in-man	KAEEHL
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000059191457	554384068	/nfs/dbraw/zinc/38/40/68/554384068.db2.gz	VXYAWCJCNZVGPR-NAKRPEOUSA-N	-2	3	548.510	-6.036	10	30		KAEEHL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000070454387	291618414	/nfs/dbraw/zinc/61/84/14/291618414.db2.gz	YUDKHXMQDKVDGU-FMOSSLLZSA-O	-3	3	551.481	-2.364	10	30	biogenic,in-vitro	KAEEHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000256097288	574422168	/nfs/dbraw/zinc/42/21/68/574422168.db2.gz	DHHFDKNIEVKVKS-ZAFSWVMGSA-O	-3	3	551.481	-2.364	10	30	endogenous,in-man	KAEEHL