smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1onc(C(=O)Nc2cc([N+](=O)[O-])cc3oc(-c4ccccc4)cc32)c1[N+](=O)[O-]	ZINC000020285413	519915693	/nfs/dbraw/zinc/91/56/93/519915693.db2.gz	BOUVMNFDYQURSJ-UHFFFAOYSA-N	0	2	436.380	5.280	50	5		IKBALN
Cc1cc(C(c2cc(C)c(O)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc([N+](=O)[O-])c1O	ZINC000003129719	569440623	/nfs/dbraw/zinc/44/06/23/569440623.db2.gz	XNYBVAQEBIRDJF-UHFFFAOYSA-N	0	2	435.647	5.033	50	5		IKBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cc3c4c(oc3c(Cl)c2)CCCC4)c1	ZINC000008765729	569474823	/nfs/dbraw/zinc/47/48/23/569474823.db2.gz	OQCGAMXVLGLHOD-UHFFFAOYSA-N	0	2	441.292	5.327	50	5		IKBALN
O=C(CSc1ccccc1NC(=S)Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1	ZINC000013579088	569156211	/nfs/dbraw/zinc/15/62/11/569156211.db2.gz	HZCVDQLRUOQGKO-UHFFFAOYSA-N	0	2	438.534	5.135	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1	ZINC000020212827	569355986	/nfs/dbraw/zinc/35/59/86/569355986.db2.gz	LWEGDDVCSGKRNI-HSZRJFAPSA-N	0	2	444.878	5.697	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Cl)cc2)C3=O)cc1	ZINC000020212831	569356380	/nfs/dbraw/zinc/35/63/80/569356380.db2.gz	MHMAREVEWSEUKG-QHCPKHFHSA-N	0	2	444.878	5.697	50	5		IKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000020212901	569356387	/nfs/dbraw/zinc/35/63/87/569356387.db2.gz	PVFDMRHVIFLGDP-HSZRJFAPSA-N	0	2	444.878	5.697	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccc(F)cc2)C3=O)cc1	ZINC000009452773	569536545	/nfs/dbraw/zinc/53/65/45/569536545.db2.gz	GFOYOMVFFIKFGV-HSZRJFAPSA-N	0	2	428.423	5.182	50	5		IKBALN
O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1	ZINC000009068907	569293466	/nfs/dbraw/zinc/29/34/66/569293466.db2.gz	PAYKQYOPUXKCJM-JOCHJYFZSA-N	0	2	430.851	5.388	50	5		IKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020212905	569356283	/nfs/dbraw/zinc/35/62/83/569356283.db2.gz	YKARHQWRTXSVSO-QHCPKHFHSA-N	0	2	444.878	5.697	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1	ZINC000020212824	569356373	/nfs/dbraw/zinc/35/63/73/569356373.db2.gz	LWEGDDVCSGKRNI-QHCPKHFHSA-N	0	2	444.878	5.697	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C3=O)cc1	ZINC000009447074	569535984	/nfs/dbraw/zinc/53/59/84/569535984.db2.gz	ODVIQAXUKYRPRR-HSZRJFAPSA-N	0	2	428.423	5.182	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccc(F)cc2)C3=O)cc1	ZINC000009452774	569536533	/nfs/dbraw/zinc/53/65/33/569536533.db2.gz	GFOYOMVFFIKFGV-QHCPKHFHSA-N	0	2	428.423	5.182	50	5		IKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)c1	ZINC000002057912	568940450	/nfs/dbraw/zinc/94/04/50/568940450.db2.gz	SRFBNJKHKMMINP-UHFFFAOYSA-N	0	2	433.467	6.692	50	5		IKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1	ZINC000002057912	568940452	/nfs/dbraw/zinc/94/04/52/568940452.db2.gz	SRFBNJKHKMMINP-UHFFFAOYSA-N	0	2	433.467	6.692	50	5		IKBALN
O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2[C@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1	ZINC000009068913	569293444	/nfs/dbraw/zinc/29/34/44/569293444.db2.gz	PAYKQYOPUXKCJM-QFIPXVFZSA-N	0	2	430.851	5.388	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Cl)cc2)C3=O)cc1	ZINC000020212835	569356364	/nfs/dbraw/zinc/35/63/64/569356364.db2.gz	MHMAREVEWSEUKG-HSZRJFAPSA-N	0	2	444.878	5.697	50	5		IKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccc(Cl)c3Cl)[nH]2)c1	ZINC000009110084	569502163	/nfs/dbraw/zinc/50/21/63/569502163.db2.gz	ZNKBBGNUASQZSJ-UHFFFAOYSA-N	0	2	426.259	6.331	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(F)cc2)C3=O)cc1	ZINC000009437128	569296377	/nfs/dbraw/zinc/29/63/77/569296377.db2.gz	YIBLDPVDFVNVFR-HSZRJFAPSA-N	0	2	428.423	5.182	50	5		IKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020212909	569356360	/nfs/dbraw/zinc/35/63/60/569356360.db2.gz	YKARHQWRTXSVSO-HSZRJFAPSA-N	0	2	444.878	5.697	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C3=O)cc1	ZINC000009447078	569536037	/nfs/dbraw/zinc/53/60/37/569536037.db2.gz	ODVIQAXUKYRPRR-QHCPKHFHSA-N	0	2	428.423	5.182	50	5		IKBALN
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccc(Br)cc1	ZINC000009144813	569293988	/nfs/dbraw/zinc/29/39/88/569293988.db2.gz	MWRPMBJSLQKCGF-UHFFFAOYSA-N	0	2	439.225	5.492	50	5		IKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(F)cc2)C3=O)cc1	ZINC000009437129	569296307	/nfs/dbraw/zinc/29/63/07/569296307.db2.gz	YIBLDPVDFVNVFR-QHCPKHFHSA-N	0	2	428.423	5.182	50	5		IKBALN
CCc1cc2c(cc1O)oc(-c1ccc([N+](=O)[O-])cc1)c(-c1nc3ccccc3n1C)c2=O	ZINC000013233172	569312512	/nfs/dbraw/zinc/31/25/12/569312512.db2.gz	KBRVVCXHDHCACU-UHFFFAOYSA-N	0	2	441.443	5.190	50	5		IKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000020212897	569356308	/nfs/dbraw/zinc/35/63/08/569356308.db2.gz	PVFDMRHVIFLGDP-QHCPKHFHSA-N	0	2	444.878	5.697	50	5		IKBALN