smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc2c(c1)C(=O)N([N-]C(=O)c1cccc(C(=O)NN3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c1)C2=O	ZINC000008397931	552998000	/nfs/dbraw/zinc/99/80/00/552998000.db2.gz	FHLXPVVHUWSZNL-UHFFFAOYSA-N	-3	3	542.416	0.965	50	0		KCAAHL
Cc1c([O-])ccc2c(C)c(CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(=O)oc12	ZINC000008791205	553147032	/nfs/dbraw/zinc/14/70/32/553147032.db2.gz	NGKWCLRIPLEXDN-IBGZPJMESA-N	-2	3	509.515	0.702	50	0	biogenic	KCAAHL
O=C(Nc1cc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)cc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)c1)c1ccccc1	ZINC000023634579	553787571	/nfs/dbraw/zinc/78/75/71/553787571.db2.gz	OHGNKAKBGYVUSM-UHFFFAOYSA-N	-2	3	503.431	0.197	50	0		KCAAHL
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2ccc([O-])c(C)c2oc1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000070707215	553630280	/nfs/dbraw/zinc/63/02/80/553630280.db2.gz	GYRJKBFTMANQEI-JCHSIQAQSA-N	-2	3	575.619	0.323	50	0	biogenic	KCAAHL
CC(=O)Nc1nnc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2C)s1	ZINC000100229987	554255559	/nfs/dbraw/zinc/25/55/59/554255559.db2.gz	HZWKKXCLDSAMFH-QGZVFWFLSA-N	-2	3	545.481	0.332	50	0		KCAAHL
CC(=O)Nc1nnc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2C)s1	ZINC000100229990	554255635	/nfs/dbraw/zinc/25/56/35/554255635.db2.gz	HZWKKXCLDSAMFH-KRWDZBQOSA-N	-2	3	545.481	0.332	50	0		KCAAHL
CC(=O)Nc1nnc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)s1	ZINC000101210646	554679344	/nfs/dbraw/zinc/67/93/44/554679344.db2.gz	WLYRVTSCMOSYAP-MRXNPFEDSA-N	-2	3	531.454	0.024	50	0		KCAAHL
CC(=O)Nc1nnc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)s1	ZINC000101210648	554679366	/nfs/dbraw/zinc/67/93/66/554679366.db2.gz	WLYRVTSCMOSYAP-INIZCTEOSA-N	-2	3	531.454	0.024	50	0		KCAAHL
O=C([O-])c1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c(=O)[n-]c(=O)[nH]c3[O-])nc2[O-])c1	ZINC000101290693	554708002	/nfs/dbraw/zinc/70/80/02/554708002.db2.gz	REBVPQQONDEBJE-YOEHRIQHSA-N	-4	3	525.499	0.878	50	0		KCAAHL
O=C([O-])c1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c(=O)[n-]c(=O)[nH]c3[O-])nc2[O-])c1	ZINC000101290704	554708058	/nfs/dbraw/zinc/70/80/58/554708058.db2.gz	REBVPQQONDEBJE-WMLDXEAASA-N	-4	3	525.499	0.878	50	0		KCAAHL
COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O	ZINC000101291108	554708341	/nfs/dbraw/zinc/70/83/41/554708341.db2.gz	CWAHMAWZJYIHRF-YJBOKZPZSA-N	-4	3	555.525	0.887	50	0		KCAAHL
COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O	ZINC000101291116	554708284	/nfs/dbraw/zinc/70/82/84/554708284.db2.gz	CWAHMAWZJYIHRF-QAPCUYQASA-N	-4	3	555.525	0.887	50	0		KCAAHL
O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c(=O)[n-]c(=O)[nH]c3[O-])nc2[O-])cc1	ZINC000101291121	554708222	/nfs/dbraw/zinc/70/82/22/554708222.db2.gz	HLUVQZATEXYURN-YOEHRIQHSA-N	-4	3	525.499	0.878	50	0		KCAAHL
O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c(=O)[n-]c(=O)[nH]c3[O-])nc2[O-])cc1	ZINC000101291123	554708216	/nfs/dbraw/zinc/70/82/16/554708216.db2.gz	HLUVQZATEXYURN-WMLDXEAASA-N	-4	3	525.499	0.878	50	0		KCAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)C1	ZINC000102990400	555192090	/nfs/dbraw/zinc/19/20/90/555192090.db2.gz	HBHLGCRTFPNVGM-KRWDZBQOSA-N	-2	3	565.612	0.360	50	0		KCAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)C1	ZINC000102990402	555191985	/nfs/dbraw/zinc/19/19/85/555191985.db2.gz	HBHLGCRTFPNVGM-QGZVFWFLSA-N	-2	3	565.612	0.360	50	0		KCAAHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000253497753	572292277	/nfs/dbraw/zinc/29/22/77/572292277.db2.gz	JTLPUINSVFNPLS-HVJJONALSA-N	-2	3	516.459	0.097	50	0		KCAAHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000253497756	572292245	/nfs/dbraw/zinc/29/22/45/572292245.db2.gz	JTLPUINSVFNPLS-LJHGKCNASA-N	-2	3	516.459	0.097	50	0		KCAAHL
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2[O-])Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O	ZINC000952859568	1066257897	/nfs/dbraw/zinc/25/78/97/1066257897.db2.gz	YOVMFNKBTWAHRC-NLGXWGOUSA-N	-2	3	710.810	0.791	50	0		KCAAHL