smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccc(Cl)c3)[nH]2)c1	ZINC000005942282	204159252	/nfs/dbraw/zinc/15/92/52/204159252.db2.gz	GPYUCNOPQPPZSD-UHFFFAOYSA-N	0	2	391.814	5.678	50	5		GKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)c1	ZINC000005942282	204159255	/nfs/dbraw/zinc/15/92/55/204159255.db2.gz	GPYUCNOPQPPZSD-UHFFFAOYSA-N	0	2	391.814	5.678	50	5		GKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]2)c1	ZINC000004494371	570378689	/nfs/dbraw/zinc/37/86/89/570378689.db2.gz	QVCFSHMSGHWNMH-UHFFFAOYSA-N	0	2	391.814	5.678	50	5		GKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]2)c1	ZINC000004494371	570378690	/nfs/dbraw/zinc/37/86/90/570378690.db2.gz	QVCFSHMSGHWNMH-UHFFFAOYSA-N	0	2	391.814	5.678	50	5		GKBALN
CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2[N+](=O)[O-])N3)C1	ZINC000004545548	204051955	/nfs/dbraw/zinc/05/19/55/204051955.db2.gz	PACITYLYJIACQT-KZULUSFZSA-N	0	2	399.516	5.626	50	5		GKBALN
COc1cc(C2SCc3cc(C)c(C)cc3CS2)c(O)c([N+](=O)[O-])c1	ZINC000036058081	570524568	/nfs/dbraw/zinc/52/45/68/570524568.db2.gz	LMCOPKYIRSNDRM-UHFFFAOYSA-N	0	2	377.487	5.105	50	5		GKBALN
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)c2ccccc2c1O	ZINC000004014160	204024023	/nfs/dbraw/zinc/02/40/23/204024023.db2.gz	GUOSKFIQPKLZDF-UHFFFAOYSA-N	0	2	377.183	5.013	50	5		GKBALN
Cc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2O)o1	ZINC000035614479	221831284	/nfs/dbraw/zinc/83/12/84/221831284.db2.gz	VRBVDQFFZKACNF-UHFFFAOYSA-N	0	2	392.205	5.046	50	5		GKBALN
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)c2ccccc2c1O	ZINC000004014158	204023560	/nfs/dbraw/zinc/02/35/60/204023560.db2.gz	VPAODTWFRWVEBG-UHFFFAOYSA-N	0	2	377.183	5.013	50	5		GKBALN
O=C(Nc1nc(-c2ccccc2)cs1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000004548742	204052533	/nfs/dbraw/zinc/05/25/33/204052533.db2.gz	VXBDYEYDHHBPKT-UHFFFAOYSA-N	0	2	398.443	5.322	50	5		GKBALN
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccc(Cl)cc1	ZINC000004733659	204071168	/nfs/dbraw/zinc/07/11/68/204071168.db2.gz	SFMJGXKEYCKDAF-UHFFFAOYSA-N	0	2	394.774	5.383	50	5		GKBALN
CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)N3)C1	ZINC000004545553	204052460	/nfs/dbraw/zinc/05/24/60/204052460.db2.gz	NGGISFSTYUQVBW-SCLBCKFNSA-N	0	2	399.516	5.626	50	5		GKBALN
Cc1ccc(-c2c3c(nc4c5ccccc5nnc42)sc2c3[nH]cnc2=O)cc1	ZINC000001008939	570745344	/nfs/dbraw/zinc/74/53/44/570745344.db2.gz	YNLQNEFOJUXPIO-UHFFFAOYSA-N	0	2	395.447	5.017	50	5		GKBALN