smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000001530626	562922391	/nfs/dbraw/zinc/92/23/91/562922391.db2.gz	JBIWCJUYHHGXTC-VZBACUBKSA-N	-2	3	444.440	-0.348	50	0		IBAAHL
Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12	ZINC000002112763	569182197	/nfs/dbraw/zinc/18/21/97/569182197.db2.gz	GILCGFYFICYNRB-UHFFFAOYSA-N	-2	3	433.417	-0.519	50	0	biogenic	IBAAHL
Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004228235	555977801	/nfs/dbraw/zinc/97/78/01/555977801.db2.gz	MSTNYGQPCMXVAQ-NEPJUHHUSA-N	-3	3	445.436	-0.282	50	0	metabolite,world	IBAAHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004228237	555977753	/nfs/dbraw/zinc/97/77/53/555977753.db2.gz	MSTNYGQPCMXVAQ-RYUDHWBXSA-N	-3	3	445.436	-0.282	50	0	endogenous,world	IBAAHL
CCOC(=O)c1sc(NC(=O)CSc2nc([O-])c(NC(C)=O)c(=O)[n-]2)nc1C	ZINC000006599580	568935437	/nfs/dbraw/zinc/93/54/37/568935437.db2.gz	DAFHUMGXXUSGSY-UHFFFAOYSA-N	-2	3	427.464	-0.183	50	0		IBAAHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000011525121	562978850	/nfs/dbraw/zinc/97/88/50/562978850.db2.gz	OFVLGDICTFRJMM-INTQRVTCSA-N	-2	3	444.440	-0.214	50	0	world	IBAAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000011525121	562978848	/nfs/dbraw/zinc/97/88/48/562978848.db2.gz	OFVLGDICTFRJMM-INTQRVTCSA-N	-2	3	444.440	-0.214	50	0	world	IBAAHL
CCOC(=O)[N-]C(=O)COC(=O)c1cccc(C(=O)OCC(=O)N=C([O-])OCC)n1	ZINC000014359452	556414429	/nfs/dbraw/zinc/41/44/29/556414429.db2.gz	VXLWIJYUAVYKIJ-UHFFFAOYSA-N	-2	3	425.350	-0.059	50	0		IBAAHL
Cc1nc(S(=O)(=O)[N-]CCC(=O)[N-]S(=O)(=O)N2CCc3ccccc3C2)cn1C	ZINC000089709018	569162054	/nfs/dbraw/zinc/16/20/54/569162054.db2.gz	PWGHCLCHMNYOFB-UHFFFAOYSA-N	-2	3	441.535	-0.184	50	0		IBAAHL
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N(C)CC(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000095464491	569370520	/nfs/dbraw/zinc/37/05/20/569370520.db2.gz	CNALOBSHZFNTBH-AAEUAGOBSA-N	-2	3	430.483	-0.260	50	0		IBAAHL
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N(C)CC(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000095464492	569370525	/nfs/dbraw/zinc/37/05/25/569370525.db2.gz	CNALOBSHZFNTBH-YPMHNXCESA-N	-2	3	430.483	-0.260	50	0		IBAAHL
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N(C)CC(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000095464493	569370512	/nfs/dbraw/zinc/37/05/12/569370512.db2.gz	CNALOBSHZFNTBH-WCQYABFASA-N	-2	3	430.483	-0.260	50	0		IBAAHL
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N(C)CC(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000095464494	569370536	/nfs/dbraw/zinc/37/05/36/569370536.db2.gz	CNALOBSHZFNTBH-DGCLKSJQSA-N	-2	3	430.483	-0.260	50	0		IBAAHL