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-])C1(C(=O)[O-])CC1(C(=O)[O-])C(=O)[O-]	ZINC000001642213	398093739	/nfs/dbraw/zinc/09/37/39/398093739.db2.gz	FGQOVSPPSXYIBT-UHFFFAOYSA-N	-4	1	218.117	-1.299	40	0		BAABML
Cn1c(=O)c2c(=O)c([O-])n[n-]c2n(C)c1=O	ZINC000001698485	342709962	/nfs/dbraw/zinc/70/99/62/342709962.db2.gz	FCIUSRHGVVBDON-UHFFFAOYSA-N	-2	1	224.176	-2.386	40	0		BAABML
N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002522588	342722431	/nfs/dbraw/zinc/72/24/31/342722431.db2.gz	VBKBDLMWICBSCY-IMJSIDKUSA-N	-2	1	220.181	-2.650	40	0	endogenous,in-man	BAABML
NCC(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000002561006	181354170	/nfs/dbraw/zinc/35/41/70/181354170.db2.gz	SUENNJKZJSVCKD-BYPYZUCNSA-N	-2	1	247.207	-2.895	40	0		BAABML
Nc1nc(N)c(S(=O)(=O)[O-])c(=O)[n-]1	ZINC000004715263	342751062	/nfs/dbraw/zinc/75/10/62/342751062.db2.gz	IMOWROIUNRTWAH-UHFFFAOYSA-N	-2	1	206.183	-1.819	40	0		BAABML
Nn1c(-c2nn[n-]n2)nnc1-c1nn[n-]n1	ZINC000004771367	384080925	/nfs/dbraw/zinc/08/09/25/384080925.db2.gz	RVYZELKMNDHUHA-UHFFFAOYSA-N	-2	1	220.160	-2.648	40	0		BAABML
CN1CC(C(=O)[O-])=Nc2c1nc(N)[n-]c2=O	ZINC000005502659	132244386	/nfs/dbraw/zinc/24/43/86/132244386.db2.gz	LLLLJZKILITAII-UHFFFAOYSA-N	-2	1	223.192	-1.041	40	0	in-vitro	BAABML
Cn1cnc2c1=S(=O)([O-])[N-]C(=O)N=2	ZINC000006523773	342778929	/nfs/dbraw/zinc/77/89/29/342778929.db2.gz	NAURAVAMLHGTTC-UHFFFAOYSA-N	-2	1	202.195	-1.314	40	0		BAABML
N[C@@](CC(=O)[O-])(C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	ZINC000019366729	342946856	/nfs/dbraw/zinc/94/68/56/342946856.db2.gz	LOOXCFGXUBKZII-AWFVSMACSA-N	-2	1	206.154	-2.345	40	0		BAABML
N[C@](CC(=O)[O-])(C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	ZINC000019366731	342946818	/nfs/dbraw/zinc/94/68/18/342946818.db2.gz	LOOXCFGXUBKZII-CVYQJGLWSA-N	-2	1	206.154	-2.345	40	0		BAABML
N[C@@](CC(=O)[O-])(C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	ZINC000019366732	342946887	/nfs/dbraw/zinc/94/68/87/342946887.db2.gz	LOOXCFGXUBKZII-BBIVZNJYSA-N	-2	1	206.154	-2.345	40	0		BAABML
N[C@](CC(=O)[O-])(C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	ZINC000019366734	342946723	/nfs/dbraw/zinc/94/67/23/342946723.db2.gz	LOOXCFGXUBKZII-DZSWIPIPSA-N	-2	1	206.154	-2.345	40	0		BAABML
NC(=[NH2+])N(CC(=O)[O-])CP(=O)([O-])[O-]	ZINC000066339601	181187634	/nfs/dbraw/zinc/18/76/34/181187634.db2.gz	ANHXJQGWAVJYPQ-UHFFFAOYSA-N	-2	1	211.114	-1.598	40	0		BAABML
O=C([O-])c1cnc(N2CCNC(=O)C2)[n-]c1=O	ZINC000072220996	259319247	/nfs/dbraw/zinc/31/92/47/259319247.db2.gz	NSRSOTVDUNALIQ-UHFFFAOYSA-N	-2	1	238.203	-1.183	40	0		BAABML
CN1C(=O)[C@H](CC(=O)[O-])[N-]S1(=O)=O	ZINC000075615441	398343745	/nfs/dbraw/zinc/34/37/45/398343745.db2.gz	FOXZNFLVVQJELX-VKHMYHEASA-N	-2	1	208.195	-1.864	40	0		BAABML
CN1C(=O)[C@@H](CC(=O)[O-])[N-]S1(=O)=O	ZINC000075615445	398343737	/nfs/dbraw/zinc/34/37/37/398343737.db2.gz	FOXZNFLVVQJELX-GSVOUGTGSA-N	-2	1	208.195	-1.864	40	0		BAABML
Nc1nc(N)c2nc(OS(=O)(=O)[O-])nc-2[n-]1	ZINC000604971565	411319483	/nfs/dbraw/zinc/31/94/83/411319483.db2.gz	NWNQSDFNVDVPIY-UHFFFAOYSA-N	-2	1	246.208	-1.301	40	0		BAABML