smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@H](C)c1ncc(C(=O)[O-])c(=O)[n-]1	86590558	537933350	/nfs/dbraw/zinc/93/33/50/537933350.db2.gz	OHVVXYGWEUJBEW-SCSAIBSYSA-N	-2	1	198.178	0.176	20	0		ACADML
CO[C@@H](C)c1ncc(C(=O)[O-])c(=O)[n-]1	86590557	537933437	/nfs/dbraw/zinc/93/34/37/537933437.db2.gz	OHVVXYGWEUJBEW-BYPYZUCNSA-N	-2	1	198.178	0.176	20	0		ACADML
O=C([O-])CC(=O)[N-]OC1CCCC1	379354907	971635321	/nfs/dbraw/zinc/63/53/21/971635321.db2.gz	JWKPBJFUAPLKQI-UHFFFAOYSA-N	-2	1	187.195	0.452	20	0		ACADML
O=C([O-])CC(=O)[N-]OCCC1CC1	1601887898	1170777817	/nfs/dbraw/zinc/77/78/17/1170777817.db2.gz	FEGMLKYTBZSHMA-UHFFFAOYSA-N	-2	1	187.195	0.309	20	0		ACADML
C[C@H](C(=O)[O-])N(CC(=O)[O-])C1CC1	737569531	582710549	/nfs/dbraw/zinc/71/05/49/582710549.db2.gz	MFHXXDFXFPXXKP-RXMQYKEDSA-N	-2	1	187.195	0.009	20	0		ACADML
C[C@@H](C(=O)[O-])N(CC(=O)[O-])C1CC1	737569533	582710938	/nfs/dbraw/zinc/71/09/38/582710938.db2.gz	MFHXXDFXFPXXKP-YFKPBYRVSA-N	-2	1	187.195	0.009	20	0		ACADML
C[C@@H](C[N-]C(=O)C(F)(F)F)C(=O)[O-]	34174002	168348102	/nfs/dbraw/zinc/34/81/02/168348102.db2.gz	OQJANECZDICMRN-VKHMYHEASA-N	-2	1	199.128	0.386	20	0		ACADML
O=C([O-])c1nc(=O)c2sccc2[n-]1	82386086	171121846	/nfs/dbraw/zinc/12/18/46/171121846.db2.gz	URJNVYDYNROLIZ-UHFFFAOYSA-N	-2	1	196.187	0.683	20	0		ACADML
O=C([O-])c1ccc2n[n-]c(=S)n2c1	113394769	171154115	/nfs/dbraw/zinc/15/41/15/171154115.db2.gz	QSXOAGNOSNEJCN-UHFFFAOYSA-N	-2	1	195.203	0.716	20	0	in-vitro	ACADML
O=C([O-])c1nc2cnc(Cl)[n-]c-2n1	96311507	171199408	/nfs/dbraw/zinc/19/94/08/171199408.db2.gz	URNYXEPNLKJELC-UHFFFAOYSA-N	-2	1	198.569	0.705	20	0		ACADML
O=C([O-])c1ccnc2cc(=O)[n-]n12	536958881	325672982	/nfs/dbraw/zinc/67/29/82/325672982.db2.gz	LKLCFYGBEVQKLX-UHFFFAOYSA-N	-2	1	179.135	0.133	20	0		ACADML
C[C@H](C[N-]C(=O)C(F)(F)F)C(=O)[O-]	34174003	343112573	/nfs/dbraw/zinc/11/25/73/343112573.db2.gz	OQJANECZDICMRN-GSVOUGTGSA-N	-2	1	199.128	0.386	20	0		ACADML
CCc1c[n-]n2c(=O)cc([O-])nc12	71475751	343553081	/nfs/dbraw/zinc/55/30/81/343553081.db2.gz	JJLAWXZOOBEXDO-UHFFFAOYSA-N	-2	1	179.179	0.703	20	0		ACADML
CO[C@H](C)c1nc(C(=O)[O-])cc(=O)[n-]1	306601622	345477497	/nfs/dbraw/zinc/47/74/97/345477497.db2.gz	UVGAEKIQZKPCBQ-SCSAIBSYSA-N	-2	1	198.178	0.588	20	0		ACADML
CO[C@@H](C)c1nc(C(=O)[O-])cc(=O)[n-]1	306601601	345477612	/nfs/dbraw/zinc/47/76/12/345477612.db2.gz	UVGAEKIQZKPCBQ-BYPYZUCNSA-N	-2	1	198.178	0.588	20	0		ACADML