smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSc1nnc(SCC(=O)c2ccc([O-])c(O)c2)s1	ZINC000047821537	425871927	/nfs/dbraw/zinc/87/19/27/425871927.db2.gz	UVSWKENJDRCLRL-UHFFFAOYSA-N	-1	1	314.413	2.646	10	10		DFCEMM
O=C1[N-]C(=S)S/C1=C/c1cc(OC(F)(F)F)ccc1O	ZINC000575327301	430078877	/nfs/dbraw/zinc/07/88/77/430078877.db2.gz	UEWINSWLFKYIRO-XBXARRHUSA-N	-1	1	321.301	2.780	10	10		DFCEMM
Cc1ccc(O)c([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1	ZINC000000095986	301654404	/nfs/dbraw/zinc/65/44/04/301654404.db2.gz	QMMIDOONHAEUNJ-QAPCUYQASA-N	-1	1	322.364	2.870	10	10		DFCEMM
N[C@H](c1cccc(I)c1[O-])C(F)(F)F	ZINC000072196091	191075082	/nfs/dbraw/zinc/07/50/82/191075082.db2.gz	VKOOSLKKLDOXOJ-SSDOTTSWSA-N	-1	1	317.048	2.559	10	10		DFCEMM
COc1cc(=O)c2c([O-])c(-c3ccc(O)c(O)c3)coc-2c1	ZINC000002558159	560124191	/nfs/dbraw/zinc/12/41/91/560124191.db2.gz	OEYQBKYISMRWQB-UHFFFAOYSA-N	-1	1	300.266	2.585	10	10	endogenous,in-man	DFCEMM
COc1cc([O-])c2c(=O)c(-c3ccc(O)c(O)c3)coc2c1	ZINC000002558159	560124193	/nfs/dbraw/zinc/12/41/93/560124193.db2.gz	OEYQBKYISMRWQB-UHFFFAOYSA-N	-1	1	300.266	2.585	10	10	endogenous,in-man	DFCEMM
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c([O-])c1O	ZINC000002386257	560186986	/nfs/dbraw/zinc/18/69/86/560186986.db2.gz	UWARRXZVZDFPQU-UHFFFAOYSA-N	-1	1	300.266	2.585	10	10	biogenic,in-vitro	DFCEMM
COc1cc2oc(-c3ccc(O)cc3)cc([O-])c-2c(=O)c1O	ZINC000002386257	560186987	/nfs/dbraw/zinc/18/69/87/560186987.db2.gz	UWARRXZVZDFPQU-UHFFFAOYSA-N	-1	1	300.266	2.585	10	10	biogenic,in-vitro	DFCEMM
Cc1ccc(O)c([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1	ZINC000000095982	292166204	/nfs/dbraw/zinc/16/62/04/292166204.db2.gz	QMMIDOONHAEUNJ-YJBOKZPZSA-N	-1	1	322.364	2.870	10	10		DFCEMM
O=C1c2ccccc2C(=O)c2c(O)cc(Br)c([O-])c21	ZINC000005934720	285022713	/nfs/dbraw/zinc/02/27/13/285022713.db2.gz	BPUAQNKWCBCCAA-UHFFFAOYSA-N	-1	1	319.110	2.636	10	10		DFCEMM
Cc1ccc(O)c([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1	ZINC000000095987	292166226	/nfs/dbraw/zinc/16/62/26/292166226.db2.gz	QMMIDOONHAEUNJ-CRAIPNDOSA-N	-1	1	322.364	2.870	10	10		DFCEMM
O=C(Cn1c(=O)oc2ccc(Cl)cc21)c1ccc([O-])c(O)c1	ZINC000004753937	181148435	/nfs/dbraw/zinc/14/84/35/181148435.db2.gz	HTRULPQQIAOXIQ-UHFFFAOYSA-N	-1	1	319.700	2.542	10	10		DFCEMM
COc1cccc2c1OCC(C=C1SC(=S)[N-]C1=O)=C2	ZINC000006452412	181342017	/nfs/dbraw/zinc/34/20/17/181342017.db2.gz	RIBYGDJSSRSCHU-WDZFZDKYSA-N	-1	1	305.380	2.503	10	10		DFCEMM
CCN(CC)c1ccc(C=C2SC(=S)[N-]C2=O)c(O)c1	ZINC000016678428	182057480	/nfs/dbraw/zinc/05/74/80/182057480.db2.gz	CJCFRERQOQYCMK-GHXNOFRVSA-N	-1	1	308.428	2.727	10	10		DFCEMM
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1cc2ccccc2o1	ZINC000021024337	182261257	/nfs/dbraw/zinc/26/12/57/182261257.db2.gz	NQCKGCHTJSOOGT-UHFFFAOYSA-N	-1	1	319.320	2.913	10	10		DFCEMM
Cc1ccc(CCC(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1	ZINC000008906618	190632872	/nfs/dbraw/zinc/63/28/72/190632872.db2.gz	HJGDVMMUOXYCEL-UHFFFAOYSA-N	-1	1	321.380	2.794	10	10		DFCEMM
N[C@H](c1ccc(I)cc1[O-])C(F)(F)F	ZINC000072196095	191074923	/nfs/dbraw/zinc/07/49/23/191074923.db2.gz	WEBNDFAWCOHOTA-SSDOTTSWSA-N	-1	1	317.048	2.559	10	10		DFCEMM
COc1cc(OC)cc(-c2cc3ccc([O-])c(O)c3oc2=O)c1	ZINC000090528007	185300606	/nfs/dbraw/zinc/30/06/06/185300606.db2.gz	AEWPDUDMTXTXRN-UHFFFAOYSA-N	-1	1	314.293	2.888	10	10		DFCEMM
Cc1ccc(O)c([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1	ZINC000000095985	301654848	/nfs/dbraw/zinc/65/48/48/301654848.db2.gz	QMMIDOONHAEUNJ-MAUKXSAKSA-N	-1	1	322.364	2.870	10	10		DFCEMM
COc1ccc(-c2cc3ccc([O-])c(O)c3oc2=O)cc1OC	ZINC000090526748	185300168	/nfs/dbraw/zinc/30/01/68/185300168.db2.gz	FZQHOXHYLJVCAW-UHFFFAOYSA-N	-1	1	314.293	2.888	10	10		DFCEMM
O=C1[N-]C(=S)S/C1=C/c1cccc(Br)c1O	ZINC000575327260	430078997	/nfs/dbraw/zinc/07/89/97/430078997.db2.gz	IKDOGJKCTBSNHK-QPJJXVBHSA-N	-1	1	316.201	2.644	10	10		DFCEMM
N[C@@H](c1ccc(I)cc1[O-])C(F)(F)F	ZINC000072196096	295296000	/nfs/dbraw/zinc/29/60/00/295296000.db2.gz	WEBNDFAWCOHOTA-ZETCQYMHSA-N	-1	1	317.048	2.559	10	10		DFCEMM
N[C@@H](c1cccc(I)c1[O-])C(F)(F)F	ZINC000072196092	191074586	/nfs/dbraw/zinc/07/45/86/191074586.db2.gz	VKOOSLKKLDOXOJ-ZETCQYMHSA-N	-1	1	317.048	2.559	10	10		DFCEMM
CCOc1cccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)c1	ZINC000021024147	182261741	/nfs/dbraw/zinc/26/17/41/182261741.db2.gz	SNZTXBFKLHJXRT-UHFFFAOYSA-N	-1	1	323.352	2.566	10	10		DFCEMM