smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCNC(=O)c1cc([N+](=O)[O-])cc(C2CCCCC2)c1O	ZINC000001683559	563864628	/nfs/dbraw/zinc/86/46/28/563864628.db2.gz	PAPZGXCGNZTQIJ-UHFFFAOYSA-N	0	2	320.389	3.878	40	5		DHBBLN
CC1CCC(O[C@H](C[N+](=O)[O-])C(Cl)(Cl)Cl)CC1	ZINC000001727661	563866062	/nfs/dbraw/zinc/86/60/62/563866062.db2.gz	WZTXXXDIZUNRLD-AMDVSUOASA-N	0	2	304.601	3.597	40	5		DHBBLN
CC(C)=CCc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O	ZINC000014819752	563403658	/nfs/dbraw/zinc/40/36/58/563403658.db2.gz	FLWKTILHZPCXDW-UHFFFAOYSA-N	0	2	312.321	3.572	40	5	biogenic,in-vitro	DHBBLN
CC(C)=CCc1c(=O)cc2oc3ccc(O)cc3c(O)c-2c1O	ZINC000014819752	563403663	/nfs/dbraw/zinc/40/36/63/563403663.db2.gz	FLWKTILHZPCXDW-UHFFFAOYSA-N	0	2	312.321	3.572	40	5	biogenic,in-vitro	DHBBLN
O=[N+]([O-])c1cc(Br)cc(Cc2ccccc2)c1O	ZINC000057352723	184034909	/nfs/dbraw/zinc/03/49/09/184034909.db2.gz	BHFUNGJJILMYHD-UHFFFAOYSA-N	0	2	308.131	3.654	40	5		DHBBLN
CCCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21	ZINC000409118294	257222381	/nfs/dbraw/zinc/22/23/81/257222381.db2.gz	PONBTEDHQVLORP-UVTDQMKNSA-N	0	2	324.336	3.598	40	5		DHBBLN
COc1cc([N+](=O)[O-])cc(-c2nc3ccccc3s2)c1O	ZINC000008109781	563922293	/nfs/dbraw/zinc/92/22/93/563922293.db2.gz	KNYXRRASSWHLFW-UHFFFAOYSA-N	0	2	302.311	3.586	40	5		DHBBLN
CC1CCC(O[C@@H](C[N+](=O)[O-])C(Cl)(Cl)Cl)CC1	ZINC000001727660	180892316	/nfs/dbraw/zinc/89/23/16/180892316.db2.gz	WZTXXXDIZUNRLD-HACHORDNSA-N	0	2	304.601	3.597	40	5		DHBBLN
Cc1c(Cl)cccc1NC(=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000025668262	563809161	/nfs/dbraw/zinc/80/91/61/563809161.db2.gz	JUJQQMDENHWWKM-UHFFFAOYSA-N	0	2	321.720	3.906	40	5		DHBBLN
Cc1sc(N2CCCC2)nc1-c1cc(C)cc([N+](=O)[O-])c1O	ZINC000035188753	563840125	/nfs/dbraw/zinc/84/01/25/563840125.db2.gz	SINBLOYWCNPABY-UHFFFAOYSA-N	0	2	319.386	3.641	40	5		DHBBLN
CC(C)c1ccc(S(=O)(=O)Nc2ccccc2[N+](=O)[O-])cc1	ZINC000022259178	182315651	/nfs/dbraw/zinc/31/56/51/182315651.db2.gz	VCQNCHJZRYKARC-UHFFFAOYSA-N	0	2	320.370	3.519	40	5		DHBBLN
O=[N+]([O-])c1cc(Br)c(O)c(Cc2ccccc2)c1	ZINC000057352725	184034924	/nfs/dbraw/zinc/03/49/24/184034924.db2.gz	BPWAMGAPENLVFB-UHFFFAOYSA-N	0	2	308.131	3.654	40	5		DHBBLN
Cc1ccc(SCC(=O)c2cc(C)cc([N+](=O)[O-])c2O)cc1	ZINC000006814804	181394121	/nfs/dbraw/zinc/39/41/21/181394121.db2.gz	FRPXUWZGSPFSKQ-UHFFFAOYSA-N	0	2	317.366	3.892	40	5		DHBBLN
O=C(Cc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	ZINC000003844549	181048240	/nfs/dbraw/zinc/04/82/40/181048240.db2.gz	DQPVDMFCAIDPPP-UHFFFAOYSA-N	0	2	320.688	3.582	40	5		DHBBLN
O=[N+]([O-])c1ccc(Sc2nc(C(F)(F)F)n[nH]2)c(Cl)c1	ZINC000078406586	563927975	/nfs/dbraw/zinc/92/79/75/563927975.db2.gz	VLLYVSWHRZZLGH-UHFFFAOYSA-N	0	2	324.671	3.536	40	5		DHBBLN
O=[N+]([O-])c1cccc(Cl)c1Sc1nc(C(F)(F)F)n[nH]1	ZINC000078406531	563927889	/nfs/dbraw/zinc/92/78/89/563927889.db2.gz	SQBAMEXKODMLNO-UHFFFAOYSA-N	0	2	324.671	3.536	40	5		DHBBLN
O=Cc1cc(Cc2cccc3ccccc32)cc([N+](=O)[O-])c1O	ZINC000057354550	184035349	/nfs/dbraw/zinc/03/53/49/184035349.db2.gz	SSRMFRVNODSGGB-UHFFFAOYSA-N	0	2	307.305	3.857	40	5		DHBBLN