smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1[O-]	ZINC000015305322	553531355	/nfs/dbraw/zinc/53/13/55/553531355.db2.gz	VLWRXMRSGQKWDZ-ZDQHKECQSA-N	-1	3	513.572	2.386	50	10		KECAHM
COc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)cc1	ZINC000035926448	554099630	/nfs/dbraw/zinc/09/96/30/554099630.db2.gz	PIFQUXYBXXRVGW-UHFFFAOYSA-N	-1	3	516.646	2.382	50	10		KECAHM
COc1c([O-])c(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079192263	553668320	/nfs/dbraw/zinc/66/83/20/553668320.db2.gz	KKTNUFPLDSDJOK-DRRFCDCWSA-N	-1	3	627.090	2.360	50	10	biogenic	KECAHM
COc1c([O-])c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079192267	553668429	/nfs/dbraw/zinc/66/84/29/553668429.db2.gz	KKTNUFPLDSDJOK-HYEHNNCJSA-N	-1	3	627.090	2.360	50	10	biogenic	KECAHM
COc1ccc(N2CCN(CC[N-]S(=O)(=O)c3cc4c(cc3Br)CCN4C(C)=O)CC2)cc1	ZINC000102839746	555081039	/nfs/dbraw/zinc/08/10/39/555081039.db2.gz	IJEKYHBFOSTELW-UHFFFAOYSA-N	-1	3	537.480	2.467	50	10		KECAHM
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)c2C)c1	ZINC000103129081	555297424	/nfs/dbraw/zinc/29/74/24/555297424.db2.gz	SEPSXVPDZDVRFB-UHFFFAOYSA-N	-1	3	547.520	2.097	50	10		KECAHM
COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000169712866	571559221	/nfs/dbraw/zinc/55/92/21/571559221.db2.gz	VLWRXMRSGQKWDZ-LWIATZKVSA-N	-1	3	513.572	2.386	50	10		KECAHM
COc1c([O-])c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622074	1066355419	/nfs/dbraw/zinc/35/54/19/1066355419.db2.gz	KKTNUFPLDSDJOK-BNKUBBHSSA-N	-1	3	627.090	2.360	50	10		KECAHM
COc1c([O-])c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622077	1066355333	/nfs/dbraw/zinc/35/53/33/1066355333.db2.gz	KKTNUFPLDSDJOK-POVCMSBFSA-N	-1	3	627.090	2.360	50	10		KECAHM
COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1[O-]	ZINC000245236723	572210720	/nfs/dbraw/zinc/21/07/20/572210720.db2.gz	VLWRXMRSGQKWDZ-GBWYYYKWSA-N	-1	3	513.572	2.386	50	10		KECAHM
COC(=O)C[C@@H](c1cnn2cccnc12)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-]	ZINC000253412025	572287670	/nfs/dbraw/zinc/28/76/70/572287670.db2.gz	PRHPVWMMRAJJHE-NRFANRHFSA-N	-1	3	519.558	2.414	50	10		KECAHM
COC(=O)C[C@H](c1cnn2cccnc12)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-]	ZINC000253412026	572287632	/nfs/dbraw/zinc/28/76/32/572287632.db2.gz	PRHPVWMMRAJJHE-OAQYLSRUSA-N	-1	3	519.558	2.414	50	10		KECAHM