smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000009095366	569293736	/nfs/dbraw/zinc/29/37/36/569293736.db2.gz	VTCPZTZSTUHRCT-UHFFFAOYSA-N	0	2	429.476	1.710	50	5		IDBALN
COc1ccc(C2=NO[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(O)=C23)cc1OC	ZINC000104128490	557450763	/nfs/dbraw/zinc/45/07/63/557450763.db2.gz	UWFOXJYVQARMGP-SJLPKXTDSA-N	0	2	427.369	1.913	50	5		IDBALN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NS(=O)(=O)c1ccccc1	ZINC000009372965	562969603	/nfs/dbraw/zinc/96/96/03/562969603.db2.gz	WOWYAHIOHVKJPP-UHFFFAOYSA-N	0	2	427.460	1.417	50	5		IDBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(N)=O)c1	ZINC000009702406	569561321	/nfs/dbraw/zinc/56/13/21/569561321.db2.gz	UIVAPPMMTSSTQI-SECBINFHSA-N	0	2	441.393	1.574	50	5		IDBALN
COc1ccc(C2=NO[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(O)=C23)cc1OC	ZINC000103521437	557438381	/nfs/dbraw/zinc/43/83/81/557438381.db2.gz	XYCWHSAQRUUPMK-FUHWJXTLSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1O	ZINC000009763253	569566617	/nfs/dbraw/zinc/56/66/17/569566617.db2.gz	CJICHCSNGGGKMI-NSCUHMNNSA-N	0	2	431.142	1.873	50	5		IDBALN
COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(O)=C23)cc1OC	ZINC000101272790	557268929	/nfs/dbraw/zinc/26/89/29/557268929.db2.gz	XYCWHSAQRUUPMK-AEFFLSMTSA-N	0	2	427.369	1.913	50	5		IDBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000002060865	562925706	/nfs/dbraw/zinc/92/57/06/562925706.db2.gz	RQBRZYMQDBDNTC-UHFFFAOYSA-N	0	2	427.460	1.417	50	5		IDBALN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	ZINC000009613463	569553032	/nfs/dbraw/zinc/55/30/32/569553032.db2.gz	AMDKBQVURSUDOU-UHFFFAOYSA-N	0	2	441.487	1.725	50	5		IDBALN
COc1ccc(C2=NO[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(O)=C23)cc1OC	ZINC000100831977	557190674	/nfs/dbraw/zinc/19/06/74/557190674.db2.gz	UWFOXJYVQARMGP-AEFFLSMTSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@H]23)c1OC	ZINC000102557421	557359015	/nfs/dbraw/zinc/35/90/15/557359015.db2.gz	LULKPPQXBCOLNF-CRAIPNDOSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1ccc(C2=NO[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(O)=C23)cc1OC	ZINC000104128489	557450646	/nfs/dbraw/zinc/45/06/46/557450646.db2.gz	UWFOXJYVQARMGP-FUHWJXTLSA-N	0	2	427.369	1.913	50	5		IDBALN
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1O	ZINC000078869549	569319567	/nfs/dbraw/zinc/31/95/67/569319567.db2.gz	DKOSEKYSLFLSHT-UHFFFAOYSA-N	0	2	427.460	1.850	50	5		IDBALN
COc1ccc(C2=NO[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(O)=C23)cc1OC	ZINC000103521435	557438372	/nfs/dbraw/zinc/43/83/72/557438372.db2.gz	XYCWHSAQRUUPMK-SJLPKXTDSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3cccc(OC)c3OC)[C@@H]2C1=O	ZINC000104136554	557451187	/nfs/dbraw/zinc/45/11/87/557451187.db2.gz	VIMZKSWSPLNAGX-YJBOKZPZSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1n[nH]c(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c1[N+](=O)[O-]	ZINC000008440409	569464252	/nfs/dbraw/zinc/46/42/52/569464252.db2.gz	MTVXITIYCYETAS-UHFFFAOYSA-N	0	2	449.405	1.178	50	5		IDBALN
CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1	ZINC000015391757	568761788	/nfs/dbraw/zinc/76/17/88/568761788.db2.gz	SWPKUUQWGXXGBB-MRXNPFEDSA-N	0	2	432.506	1.666	50	5		IDBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)C(N)=O)c1	ZINC000009702387	569561290	/nfs/dbraw/zinc/56/12/90/569561290.db2.gz	UIVAPPMMTSSTQI-VIFPVBQESA-N	0	2	441.393	1.574	50	5		IDBALN
CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1	ZINC000015391755	522537501	/nfs/dbraw/zinc/53/75/01/522537501.db2.gz	SWPKUUQWGXXGBB-INIZCTEOSA-N	0	2	432.506	1.666	50	5		IDBALN
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2O)c1C	ZINC000012535912	525555822	/nfs/dbraw/zinc/55/58/22/525555822.db2.gz	ILJQIUHGZWYQIU-UHFFFAOYSA-N	0	2	429.476	1.968	50	5		IDBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455823	557286357	/nfs/dbraw/zinc/28/63/57/557286357.db2.gz	YAPLPKSOEYQWEP-SFHVURJKSA-N	0	2	449.423	1.896	50	5		IDBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455823	557286360	/nfs/dbraw/zinc/28/63/60/557286360.db2.gz	YAPLPKSOEYQWEP-SFHVURJKSA-N	0	2	449.423	1.896	50	5		IDBALN
Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000009539465	569545640	/nfs/dbraw/zinc/54/56/40/569545640.db2.gz	XWSLPTCLYVPSJZ-UHFFFAOYSA-N	0	2	441.487	1.725	50	5		IDBALN
COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@@H]23)c1OC	ZINC000009014047	569496612	/nfs/dbraw/zinc/49/66/12/569496612.db2.gz	LULKPPQXBCOLNF-YJBOKZPZSA-N	0	2	427.369	1.913	50	5		IDBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456388	557287116	/nfs/dbraw/zinc/28/71/16/557287116.db2.gz	MGVSOPQPOJOCGG-SFHVURJKSA-N	0	2	449.423	1.896	50	5		IDBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456388	557287120	/nfs/dbraw/zinc/28/71/20/557287120.db2.gz	MGVSOPQPOJOCGG-SFHVURJKSA-N	0	2	449.423	1.896	50	5		IDBALN
COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(O)=C23)cc1OC	ZINC000103521439	557438431	/nfs/dbraw/zinc/43/84/31/557438431.db2.gz	XYCWHSAQRUUPMK-WMZOPIPTSA-N	0	2	427.369	1.913	50	5		IDBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	ZINC000006089035	568821796	/nfs/dbraw/zinc/82/17/96/568821796.db2.gz	QKDJIWFOEATBPK-UHFFFAOYSA-N	0	2	435.443	1.986	50	5		IDBALN
COC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1	ZINC000058006464	569444642	/nfs/dbraw/zinc/44/46/42/569444642.db2.gz	UXOSUHJZHUZQCR-UHFFFAOYSA-N	0	2	437.430	1.236	50	5		IDBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456391	557287286	/nfs/dbraw/zinc/28/72/86/557287286.db2.gz	MGVSOPQPOJOCGG-GOSISDBHSA-N	0	2	449.423	1.896	50	5		IDBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456391	557287288	/nfs/dbraw/zinc/28/72/88/557287288.db2.gz	MGVSOPQPOJOCGG-GOSISDBHSA-N	0	2	449.423	1.896	50	5		IDBALN
COc1ccc(C2=NO[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(O)=C23)cc1OC	ZINC000104128483	557450719	/nfs/dbraw/zinc/45/07/19/557450719.db2.gz	UWFOXJYVQARMGP-WMZOPIPTSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1	ZINC000003237782	562933200	/nfs/dbraw/zinc/93/32/00/562933200.db2.gz	RZOJVULTFKIQGJ-INIZCTEOSA-N	0	2	436.398	1.877	50	5		IDBALN
CCOC(=O)CSc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)s1	ZINC000084793510	568801426	/nfs/dbraw/zinc/80/14/26/568801426.db2.gz	SRQXMLFTLMQDLO-UHFFFAOYSA-N	0	2	434.477	1.911	50	5		IDBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	ZINC000009933304	569573666	/nfs/dbraw/zinc/57/36/66/569573666.db2.gz	IWXXPEWAXZHNDV-AWEZNQCLSA-N	0	2	441.487	1.853	50	5		IDBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC	ZINC000009235363	556263529	/nfs/dbraw/zinc/26/35/29/556263529.db2.gz	PSXDJRHSLVISQH-SNAWJCMRSA-N	0	2	425.781	1.746	50	5		IDBALN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3cccc(OC)c3OC)[C@H]2C1=O	ZINC000018068927	557234985	/nfs/dbraw/zinc/23/49/85/557234985.db2.gz	VIMZKSWSPLNAGX-CRAIPNDOSA-N	0	2	427.369	1.913	50	5		IDBALN
COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@H]23)c1OC	ZINC000101294278	557269899	/nfs/dbraw/zinc/26/98/99/557269899.db2.gz	LULKPPQXBCOLNF-QAPCUYQASA-N	0	2	427.369	1.913	50	5		IDBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455828	557286244	/nfs/dbraw/zinc/28/62/44/557286244.db2.gz	YAPLPKSOEYQWEP-GOSISDBHSA-N	0	2	449.423	1.896	50	5		IDBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455828	557286246	/nfs/dbraw/zinc/28/62/46/557286246.db2.gz	YAPLPKSOEYQWEP-GOSISDBHSA-N	0	2	449.423	1.896	50	5		IDBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1ncc(C(N)=O)c1N	ZINC000009539933	569545722	/nfs/dbraw/zinc/54/57/22/569545722.db2.gz	YUJVESUJGCHKEO-UHFFFAOYSA-N	0	2	432.418	1.271	50	5		IDBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	ZINC000009933305	569573662	/nfs/dbraw/zinc/57/36/62/569573662.db2.gz	IWXXPEWAXZHNDV-CQSZACIVSA-N	0	2	441.487	1.853	50	5		IDBALN
CCOC(=O)COc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000012413402	520801128	/nfs/dbraw/zinc/80/11/28/520801128.db2.gz	GKTPRSDDXINVGQ-HWKANZROSA-N	0	2	440.206	1.846	50	5		IDBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1	ZINC000009335470	562969388	/nfs/dbraw/zinc/96/93/88/562969388.db2.gz	RZOJVULTFKIQGJ-MRXNPFEDSA-N	0	2	436.398	1.877	50	5		IDBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000002749179	569419925	/nfs/dbraw/zinc/41/99/25/569419925.db2.gz	SQJJWHIEDQQDBR-UHFFFAOYSA-N	0	2	435.443	1.986	50	5		IDBALN
COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000009097230	562967048	/nfs/dbraw/zinc/96/70/48/562967048.db2.gz	IUGKKQLZPXILSJ-UHFFFAOYSA-N	0	2	427.822	1.952	50	5		IDBALN
COC(=O)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000009235200	569294700	/nfs/dbraw/zinc/29/47/00/569294700.db2.gz	LWBXDOKQYAUHFF-DUXPYHPUSA-N	0	2	426.179	1.456	50	5		IDBALN
COC(=O)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000030840443	569449422	/nfs/dbraw/zinc/44/94/22/569449422.db2.gz	LWBXDOKQYAUHFF-RQOWECAXSA-N	0	2	426.179	1.456	50	5		IDBALN