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-])c1ccccc1Cc1ccc2ccc3ccc(C(=O)c4ccccc4C(=O)[O-])c4ccc1c2c34	ZINC000003106154	194226788	/nfs/dbraw/zinc/22/67/88/194226788.db2.gz	MGCUUBPMZHYKOX-UHFFFAOYSA-N	-2	0	484.507	6.802	50	5		JKBARL
O=C([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000005487815	526354335	/nfs/dbraw/zinc/35/43/35/526354335.db2.gz	XUKNSVZRTGCRPH-UHFFFAOYSA-N	-2	0	495.278	5.204	50	5		JKBARL
Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc([O-])c([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000008951179	554833701	/nfs/dbraw/zinc/83/37/01/554833701.db2.gz	NDSFFUNJOCMKHL-LJQANCHMSA-N	-2	0	492.431	5.644	50	5		JKBARL
O=c1sc2ccccc2c([O-])c1C(c1ccc([N+](=O)[O-])cc1)c1c(=O)sc2ccccc2c1[O-]	ZINC000015947209	556084757	/nfs/dbraw/zinc/08/47/57/556084757.db2.gz	CFKNJYXXTXVLEE-UHFFFAOYSA-N	-2	0	489.530	5.336	50	5		JKBARL
O=c1oc2ccccc2c([O-])c1C(c1cc([N+](=O)[O-])ccc1Cl)c1c([O-])c2ccccc2oc1=O	ZINC000009361063	194713147	/nfs/dbraw/zinc/71/31/47/194713147.db2.gz	WIAMINJWTMXMSQ-UHFFFAOYSA-N	-2	0	491.839	5.052	50	5	biogenic	JKBARL
Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc([O-])c([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000008951178	554833651	/nfs/dbraw/zinc/83/36/51/554833651.db2.gz	NDSFFUNJOCMKHL-IBGZPJMESA-N	-2	0	492.431	5.644	50	5		JKBARL
O=C([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000003877744	194366156	/nfs/dbraw/zinc/36/61/56/194366156.db2.gz	NJQHZBRWPXRTIW-UHFFFAOYSA-N	-2	0	495.278	5.204	50	5		JKBARL
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cc(Cl)ccc2Cl)nc1[N-]c1cc(Cl)ccc1Cl	ZINC000016666926	527339797	/nfs/dbraw/zinc/33/97/97/527339797.db2.gz	OEYGOTSRVRRMRS-UHFFFAOYSA-N	-2	0	489.102	6.999	50	5		JKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100870066	569772951	/nfs/dbraw/zinc/77/29/51/569772951.db2.gz	MXTQONRDLVZQDS-UHFFFAOYSA-N	-2	0	481.512	5.174	50	5		JKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100700437	569767033	/nfs/dbraw/zinc/76/70/33/569767033.db2.gz	HVQBMIZMVLLYJW-UHFFFAOYSA-N	-2	0	481.512	5.174	50	5		JKBARL
O=c1sc2ccccc2c([O-])c1C(c1cccc([N+](=O)[O-])c1)c1c(=O)sc2ccccc2c1[O-]	ZINC000015947235	556084725	/nfs/dbraw/zinc/08/47/25/556084725.db2.gz	AKIFOKNYWBTWBN-UHFFFAOYSA-N	-2	0	489.530	5.336	50	5		JKBARL
O=[N+]([O-])c1cc(Oc2c(F)c(F)c(Oc3ccc([O-])c([N+](=O)[O-])c3)c(F)c2F)ccc1[O-]	ZINC000098086366	569750319	/nfs/dbraw/zinc/75/03/19/569750319.db2.gz	QWYYEDHTFYGBHO-UHFFFAOYSA-N	-2	0	456.260	5.055	50	5		JKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100863736	569772817	/nfs/dbraw/zinc/77/28/17/569772817.db2.gz	NWEOYUOCHHBMJF-UHFFFAOYSA-N	-2	0	481.512	5.174	50	5		JKBARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c([O-])c2ccccc2oc1=O	ZINC000008426552	554581593	/nfs/dbraw/zinc/58/15/93/554581593.db2.gz	YDDBGHZBZOGCLM-UHFFFAOYSA-N	-2	0	491.839	5.052	50	5		JKBARL