smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000104496993	560851812	/nfs/dbraw/zinc/85/18/12/560851812.db2.gz	GGXKNQVEPWEXPE-DOTOQJQBSA-N	-1	1	412.789	2.571	40	5		HFBBMM
CC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000104496990	560851843	/nfs/dbraw/zinc/85/18/43/560851843.db2.gz	GGXKNQVEPWEXPE-WBVHZDCISA-N	-1	1	412.789	2.571	40	5		HFBBMM
O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000006316376	569040125	/nfs/dbraw/zinc/04/01/25/569040125.db2.gz	LXKWXGKBZYKOCC-UHFFFAOYSA-N	-1	1	401.194	2.856	40	5		HFBBMM
O=C([N-]c1nnc(-c2ccccc2[N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000215868046	568806505	/nfs/dbraw/zinc/80/65/05/568806505.db2.gz	CNZWEDPVDCKMJW-UHFFFAOYSA-N	-1	1	400.263	2.714	40	5		HFBBMM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000004144328	568946155	/nfs/dbraw/zinc/94/61/55/568946155.db2.gz	DXBNEPDFCBIQJD-JKIFEVAISA-N	-1	1	409.320	2.699	40	5		HFBBMM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000009014118	132335068	/nfs/dbraw/zinc/33/50/68/132335068.db2.gz	YEPHOXHJHDAUQS-LBJGKRIESA-N	-1	1	414.462	2.619	40	5		HFBBMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1N1CCCC1=O	ZINC000044847446	525086512	/nfs/dbraw/zinc/08/65/12/525086512.db2.gz	SRKSKKJTBGEBOB-UHFFFAOYSA-N	-1	1	405.432	2.839	40	5		HFBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C(=O)NC(C)C	ZINC000010009033	569394957	/nfs/dbraw/zinc/39/49/57/569394957.db2.gz	CNQKFXDIOUEBKW-UHFFFAOYSA-N	-1	1	407.448	2.851	40	5		HFBBMM
Cc1c([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)cccc1[N+](=O)[O-]	ZINC000408592680	557506268	/nfs/dbraw/zinc/50/62/68/557506268.db2.gz	NYFZJMRHOAIXKP-CQSZACIVSA-N	-1	1	421.475	2.996	40	5		HFBBMM
CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000408589097	559220066	/nfs/dbraw/zinc/22/00/66/559220066.db2.gz	DPTMDTPNFDXOFE-CQSZACIVSA-N	-1	1	421.475	2.935	40	5		HFBBMM
CCOc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000105647423	560876602	/nfs/dbraw/zinc/87/66/02/560876602.db2.gz	OSCNXLLHOOLPBH-RIYZIHGNSA-N	-1	1	413.411	2.558	40	5		HFBBMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1Cl	ZINC000006362246	569331729	/nfs/dbraw/zinc/33/17/29/569331729.db2.gz	FUGACWUTIWAXPR-UHFFFAOYSA-N	-1	1	414.823	2.909	40	5		HFBBMM
CC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000104496998	560851801	/nfs/dbraw/zinc/85/18/01/560851801.db2.gz	GGXKNQVEPWEXPE-RDJZCZTQSA-N	-1	1	412.789	2.571	40	5		HFBBMM
CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000408589095	559220197	/nfs/dbraw/zinc/22/01/97/559220197.db2.gz	DPTMDTPNFDXOFE-AWEZNQCLSA-N	-1	1	421.475	2.935	40	5		HFBBMM
CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000408588370	559219991	/nfs/dbraw/zinc/21/99/91/559219991.db2.gz	FQWAQORWMSWIQD-ZDUSSCGKSA-N	-1	1	407.448	2.688	40	5		HFBBMM
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000004263334	568955678	/nfs/dbraw/zinc/95/56/78/568955678.db2.gz	KCHCKPCXEDFKQB-GRDNDAEWSA-N	-1	1	409.320	2.699	40	5		HFBBMM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000012139890	569399600	/nfs/dbraw/zinc/39/96/00/569399600.db2.gz	DXBNEPDFCBIQJD-KEYYUXOJSA-N	-1	1	409.320	2.699	40	5		HFBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)NC(C)C)cc1	ZINC000408589375	559220082	/nfs/dbraw/zinc/22/00/82/559220082.db2.gz	HGOUUTROPRCWEX-CQSZACIVSA-N	-1	1	421.475	2.996	40	5		HFBBMM
CC[C@@H](C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000008995960	132334830	/nfs/dbraw/zinc/33/48/30/132334830.db2.gz	MBRANFPVIJLCSR-PJUBBZNESA-N	-1	1	414.462	2.763	40	5		HFBBMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1Cl	ZINC000408585298	559220099	/nfs/dbraw/zinc/22/00/99/559220099.db2.gz	YOFLADCPFXLIOY-UHFFFAOYSA-N	-1	1	414.823	2.909	40	5		HFBBMM
CC[C@@H](C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S	ZINC000008742859	132333028	/nfs/dbraw/zinc/33/30/28/132333028.db2.gz	LKTGDKWMAZNANQ-RRBXVBTKSA-N	-1	1	416.503	2.538	40	5		HFBBMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1	ZINC000223581889	569030546	/nfs/dbraw/zinc/03/05/46/569030546.db2.gz	OFJVZDBFPMGACV-UHFFFAOYSA-N	-1	1	418.431	2.830	40	5		HFBBMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)NC(C)C	ZINC000013678825	558854390	/nfs/dbraw/zinc/85/43/90/558854390.db2.gz	HNDHKRKCCJOZMB-UHFFFAOYSA-N	-1	1	407.448	2.851	40	5		HFBBMM
CC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000104496983	560851831	/nfs/dbraw/zinc/85/18/31/560851831.db2.gz	GGXKNQVEPWEXPE-NVXWUHKLSA-N	-1	1	412.789	2.571	40	5		HFBBMM
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000004263335	568955724	/nfs/dbraw/zinc/95/57/24/568955724.db2.gz	KCHCKPCXEDFKQB-JKIFEVAISA-N	-1	1	409.320	2.699	40	5		HFBBMM
O=C([N-]c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000408710507	559225076	/nfs/dbraw/zinc/22/50/76/559225076.db2.gz	XRVDIWPPAUPTHF-UHFFFAOYSA-N	-1	1	400.263	2.714	40	5		HFBBMM
O=C([N-]c1nnc(-c2cccc([N+](=O)[O-])c2)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000215867771	568806418	/nfs/dbraw/zinc/80/64/18/568806418.db2.gz	IBRPHUUBWMLLLT-UHFFFAOYSA-N	-1	1	400.263	2.714	40	5		HFBBMM
CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000408588360	559220110	/nfs/dbraw/zinc/22/01/10/559220110.db2.gz	FQWAQORWMSWIQD-CYBMUJFWSA-N	-1	1	407.448	2.688	40	5		HFBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC(C)C)cc1	ZINC000408589371	559220138	/nfs/dbraw/zinc/22/01/38/559220138.db2.gz	HGOUUTROPRCWEX-AWEZNQCLSA-N	-1	1	421.475	2.996	40	5		HFBBMM
CCOc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000105668626	560876756	/nfs/dbraw/zinc/87/67/56/560876756.db2.gz	UDVDRDMVZMWGLJ-NTEUORMPSA-N	-1	1	413.411	2.558	40	5		HFBBMM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000004144326	568946150	/nfs/dbraw/zinc/94/61/50/568946150.db2.gz	DXBNEPDFCBIQJD-GRDNDAEWSA-N	-1	1	409.320	2.699	40	5		HFBBMM
COc1ccc(C(=O)Oc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1	ZINC000009234811	569391982	/nfs/dbraw/zinc/39/19/82/569391982.db2.gz	UXCOAHQBBPAGAK-NYYWCZLTSA-N	-1	1	409.354	2.782	40	5		HFBBMM
Cc1c([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cccc1[N+](=O)[O-]	ZINC000408592678	559220200	/nfs/dbraw/zinc/22/02/00/559220200.db2.gz	NYFZJMRHOAIXKP-AWEZNQCLSA-N	-1	1	421.475	2.996	40	5		HFBBMM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000169687364	569133075	/nfs/dbraw/zinc/13/30/75/569133075.db2.gz	DXBNEPDFCBIQJD-ZQIUZPCESA-N	-1	1	409.320	2.699	40	5		HFBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1N1CCCC1=O	ZINC000020460526	568609404	/nfs/dbraw/zinc/60/94/04/568609404.db2.gz	FOKLMWCSGJOKSC-UHFFFAOYSA-N	-1	1	405.432	2.839	40	5		HFBBMM
CC[C@@H](C)N1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S	ZINC000008744282	132333039	/nfs/dbraw/zinc/33/30/39/132333039.db2.gz	LKTGDKWMAZNANQ-CBLJQSSYSA-N	-1	1	416.503	2.538	40	5		HFBBMM
CC[C@@H](C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000008995958	132334825	/nfs/dbraw/zinc/33/48/25/132334825.db2.gz	MBRANFPVIJLCSR-QKAVXHIFSA-N	-1	1	414.462	2.763	40	5		HFBBMM
CCc1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)C(=O)[O-])o1	ZINC000408632841	559222583	/nfs/dbraw/zinc/22/25/83/559222583.db2.gz	UDBSSASHHCOBTB-RVDMUPIBSA-N	-1	1	419.463	2.510	40	5		HFBBMM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000017015243	569271224	/nfs/dbraw/zinc/27/12/24/569271224.db2.gz	YEPHOXHJHDAUQS-SAZGQGMLSA-N	-1	1	414.462	2.619	40	5		HFBBMM
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000011024262	569397762	/nfs/dbraw/zinc/39/77/62/569397762.db2.gz	KCHCKPCXEDFKQB-KEYYUXOJSA-N	-1	1	409.320	2.699	40	5		HFBBMM
O=c1[nH]c2cc(Br)c([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2[nH]1	ZINC000408527139	557289018	/nfs/dbraw/zinc/28/90/18/557289018.db2.gz	FCXKSKPQJGYHPZ-UHFFFAOYSA-N	-1	1	413.209	2.740	40	5		HFBBMM
Cn1c2cc([N-]C(=O)c3cc([N+](=O)[O-])ccc3Cl)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408528708	559215070	/nfs/dbraw/zinc/21/50/70/559215070.db2.gz	ICDQJYHBYRVWKE-UHFFFAOYSA-N	-1	1	405.754	2.599	40	5		HFBBMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000223591194	569030596	/nfs/dbraw/zinc/03/05/96/569030596.db2.gz	PNPCKWPIMMXILV-UHFFFAOYSA-N	-1	1	404.404	2.522	40	5		HFBBMM
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000169413835	569075792	/nfs/dbraw/zinc/07/57/92/569075792.db2.gz	KCHCKPCXEDFKQB-ZQIUZPCESA-N	-1	1	409.320	2.699	40	5		HFBBMM