smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C(=C2C(=O)C=C([O-])CC2=O)[C@H](O)[C@H]1c1c(O)cc(O)cc1O	ZINC000230302999	257843566	/nfs/dbraw/zinc/84/35/66/257843566.db2.gz	MSNCAPFRVXZOPA-CNNVDREISA-N	-1	1	332.264	0.594	40	30		ECEBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC#N	ZINC000096193596	436520755	/nfs/dbraw/zinc/52/07/55/436520755.db2.gz	SWIDVIWEWBDZKZ-UHFFFAOYSA-N	-1	1	331.353	0.902	40	30		ECEBMM
O=C1C(=C2C(=O)C=C([O-])CC2=O)[C@@H](O)[C@H]1c1c(O)cc(O)cc1O	ZINC000100928504	436547750	/nfs/dbraw/zinc/54/77/50/436547750.db2.gz	MSNCAPFRVXZOPA-PDPOEPHVSA-N	-1	1	332.264	0.594	40	30		ECEBMM
C=CCc1c(COC)nc(N2CCN(c3ncccn3)CC2)[n-]c1=O	ZINC000022448725	212298737	/nfs/dbraw/zinc/29/87/37/212298737.db2.gz	CEFLMHICAJDNGF-UHFFFAOYSA-N	-1	1	342.403	0.761	40	30		ECEBMM
CC(=O)C(=Cn1c([O-])cc(=O)[nH]c1=S)C(=O)Nc1ccccc1	ZINC000005854986	435994195	/nfs/dbraw/zinc/99/41/95/435994195.db2.gz	UWBXQPFWMMBWRS-DHZHZOJOSA-N	-1	1	331.353	0.731	40	30		ECEBMM
CN(C)c1ccc(C=[NH+][N-]c2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000031647418	436232142	/nfs/dbraw/zinc/23/21/42/436232142.db2.gz	FKSAGKOHDIBDRX-MFOYZWKCSA-N	-1	1	341.375	0.472	40	30		ECEBMM
Nn1cnnc1N=NCc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000005510879	435989849	/nfs/dbraw/zinc/98/98/49/435989849.db2.gz	MDFWYSPFHFKIMZ-KGVSQERTSA-N	-1	1	342.113	0.814	40	30		ECEBMM
O=C1C(=C2C(=O)C=C([O-])CC2=O)[C@H](O)[C@@H]1c1c(O)cc(O)cc1O	ZINC000227241504	436714340	/nfs/dbraw/zinc/71/43/40/436714340.db2.gz	MSNCAPFRVXZOPA-IJUARFSTSA-N	-1	1	332.264	0.594	40	30		ECEBMM
O=C1C(=C2C(=O)C=C([O-])CC2=O)[C@@H](O)[C@@H]1c1c(O)cc(O)cc1O	ZINC000100928505	436547738	/nfs/dbraw/zinc/54/77/38/436547738.db2.gz	MSNCAPFRVXZOPA-JHFFCINMSA-N	-1	1	332.264	0.594	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@H]3C=CCC=C3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067428	436098570	/nfs/dbraw/zinc/09/85/70/436098570.db2.gz	PARNJVILFIKCDT-ROSGPLSXSA-N	-1	1	329.268	0.991	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@H]3C=CC=C[C@H]3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067428	436098579	/nfs/dbraw/zinc/09/85/79/436098579.db2.gz	PARNJVILFIKCDT-ROSGPLSXSA-N	-1	1	329.268	0.991	40	30		ECEBMM
C=CCc1c(COC)nc(N2CCN(C(=O)OCC)CC2)[n-]c1=O	ZINC000022448698	212297525	/nfs/dbraw/zinc/29/75/25/212297525.db2.gz	OFGWWCBNWNKAOO-UHFFFAOYSA-N	-1	1	336.392	0.923	40	30		ECEBMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCC#N	ZINC000408909437	438583551	/nfs/dbraw/zinc/58/35/51/438583551.db2.gz	HCALRYSSJUUWGB-JXMROGBWSA-N	-1	1	331.353	0.854	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@H]3C=CCC=C3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067424	436096716	/nfs/dbraw/zinc/09/67/16/436096716.db2.gz	PARNJVILFIKCDT-QEBMPYFUSA-N	-1	1	329.268	0.991	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@H]3C=CC=C[C@@H]3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067424	436096729	/nfs/dbraw/zinc/09/67/29/436096729.db2.gz	PARNJVILFIKCDT-QEBMPYFUSA-N	-1	1	329.268	0.991	40	30		ECEBMM
Nn1cnnc1N=NCc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000005510874	435988354	/nfs/dbraw/zinc/98/83/54/435988354.db2.gz	FUHGEIFHQRADEW-KGVSQERTSA-N	-1	1	342.113	0.814	40	30		ECEBMM
CN(C)c1ccc(C=[NH+][N-]c2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000017002403	436098345	/nfs/dbraw/zinc/09/83/45/436098345.db2.gz	FKSAGKOHDIBDRX-RQZCQDPDSA-N	-1	1	341.375	0.472	40	30		ECEBMM
NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3nn[n-]n3)o2)cc1	ZINC000016429470	527306478	/nfs/dbraw/zinc/30/64/78/527306478.db2.gz	NTIAHEYQKULFSO-VGOFMYFVSA-N	-1	1	333.333	0.553	40	30		ECEBMM
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[O-])cc1	ZINC000020494740	212140811	/nfs/dbraw/zinc/14/08/11/212140811.db2.gz	JIDYWXXBJTUGCB-UHFFFAOYSA-N	-1	1	334.357	0.607	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@@H]3C=CCC=C3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067426	436097363	/nfs/dbraw/zinc/09/73/63/436097363.db2.gz	PARNJVILFIKCDT-GMCFVEKCSA-N	-1	1	329.268	0.991	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@@H]3C=CC=C[C@H]3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067426	436097371	/nfs/dbraw/zinc/09/73/71/436097371.db2.gz	PARNJVILFIKCDT-GMCFVEKCSA-N	-1	1	329.268	0.991	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@@H]3C=CCC=C3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067422	436098553	/nfs/dbraw/zinc/09/85/53/436098553.db2.gz	PARNJVILFIKCDT-FQNVXPIYSA-N	-1	1	329.268	0.991	40	30		ECEBMM
O=c1[nH]c(C=CC2=CO[C@@H]3C=CC=C[C@@H]3C2=O)nc([O-])c1[N+](=O)[O-]	ZINC000017067422	436098559	/nfs/dbraw/zinc/09/85/59/436098559.db2.gz	PARNJVILFIKCDT-FQNVXPIYSA-N	-1	1	329.268	0.991	40	30		ECEBMM