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(OC[C@H](O)C[N@H+](CCO)Cc2ccccc2)cc1	ZINC000002679907	440872194	/nfs/dbraw/zinc/87/21/94/440872194.db2.gz	XMJKPVQQJQLOPM-QGZVFWFLSA-N	1	1	346.383	1.829	40	5		EDBBMO
O=[N+]([O-])c1ccccc1OC[C@@H](O)C[N@H+](CCO)Cc1ccccc1	ZINC000002679909	440871483	/nfs/dbraw/zinc/87/14/83/440871483.db2.gz	GKSPVOSBKDEKNT-INIZCTEOSA-N	1	1	346.383	1.829	40	5		EDBBMO
O=C1C[C@@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000017072239	441236925	/nfs/dbraw/zinc/23/69/25/441236925.db2.gz	ZJKARCHLFOPKKG-SWLSCSKDSA-N	1	1	347.371	1.464	40	5		EDBBMO
O=C1C[C@@H]([N@@H+]2CCCC[C@H]2CCO)C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000017072239	441236928	/nfs/dbraw/zinc/23/69/28/441236928.db2.gz	ZJKARCHLFOPKKG-SWLSCSKDSA-N	1	1	347.371	1.464	40	5		EDBBMO
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC[NH2+]CC1	ZINC000199728640	486735000	/nfs/dbraw/zinc/73/50/00/486735000.db2.gz	CBZQOVFUNFFDPU-UHFFFAOYSA-N	1	1	339.295	1.208	40	5		EDBBMO
CN1CC[NH+](CCCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1	ZINC000013670542	441163843	/nfs/dbraw/zinc/16/38/43/441163843.db2.gz	BBCFXKUTKASNSJ-VOTSOKGWSA-N	1	1	332.404	1.362	40	5		EDBBMO
CC(=O)N1CCO[C@]2(CCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C2)C1	ZINC000096268778	442109110	/nfs/dbraw/zinc/10/91/10/442109110.db2.gz	VJQZDWCYEBMTRF-KRWDZBQOSA-N	1	1	333.388	1.808	40	5		EDBBMO
O=C(C[C@@H]1[NH2+][C@@H]2CCCC[C@H]2NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000250083860	443010548	/nfs/dbraw/zinc/01/05/48/443010548.db2.gz	MVSZUIFCMHUZIN-WZRBSPASSA-N	1	1	332.360	1.323	40	5		EDBBMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nc(N)cc(N)[nH+]1	ZINC000004959808	210340789	/nfs/dbraw/zinc/34/07/89/210340789.db2.gz	XRWQFTFLNLNRDI-MRVPVSSYSA-N	1	1	348.388	1.977	40	5		EDBBMO
O=C1C[C@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000250005949	443009234	/nfs/dbraw/zinc/00/92/34/443009234.db2.gz	STAAACPNLLQGQL-WFASDCNBSA-N	1	1	347.371	1.464	40	5		EDBBMO
O=C1C[C@H]([N@@H+]2CCCC[C@H]2CCO)C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000250005949	443009239	/nfs/dbraw/zinc/00/92/39/443009239.db2.gz	STAAACPNLLQGQL-WFASDCNBSA-N	1	1	347.371	1.464	40	5		EDBBMO
CN1CC[NH+](CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	ZINC000022913929	212333259	/nfs/dbraw/zinc/33/32/59/212333259.db2.gz	YFEYEQPNZYPDRT-UHFFFAOYSA-N	1	1	340.811	1.616	40	5		EDBBMO
O=C(C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013776768	441167277	/nfs/dbraw/zinc/16/72/77/441167277.db2.gz	PDUFJMZIZWSOSY-HZSPNIEDSA-N	1	1	332.360	1.323	40	5		EDBBMO
O=C(C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000014165426	441176579	/nfs/dbraw/zinc/17/65/79/441176579.db2.gz	MVSZUIFCMHUZIN-MDZLAQPJSA-N	1	1	332.360	1.323	40	5		EDBBMO
[NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1	ZINC000225245705	443100305	/nfs/dbraw/zinc/10/03/05/443100305.db2.gz	IMAYJKBDBGEENN-UHFFFAOYSA-N	1	1	344.331	1.387	40	5		EDBBMO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1[NH2+][C@@H]2CCCC[C@H]2NC1=O	ZINC000251042808	443013396	/nfs/dbraw/zinc/01/33/96/443013396.db2.gz	MNHOCVARTNGIOQ-KFWWJZLASA-N	1	1	346.387	1.631	40	5		EDBBMO
COC(=O)C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1	ZINC000004653661	210238855	/nfs/dbraw/zinc/23/88/55/210238855.db2.gz	SQULSHATMUATPX-CQSZACIVSA-N	1	1	335.360	1.951	40	5		EDBBMO
C[C@@H](Sc1nc(N)cc(N)[nH+]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004959812	210339975	/nfs/dbraw/zinc/33/99/75/210339975.db2.gz	KQVYYMFIKKJDFF-SSDOTTSWSA-N	1	1	334.361	1.669	40	5		EDBBMO
C[NH+]1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	ZINC000005319779	440947356	/nfs/dbraw/zinc/94/73/56/440947356.db2.gz	ZEMGKCNUIBOYCE-UHFFFAOYSA-N	1	1	349.782	1.929	40	5		EDBBMO
Cc1ccc(NC(=O)C[C@@H]2[NH2+][C@@H]3CCCC[C@@H]3NC2=O)cc1[N+](=O)[O-]	ZINC000014607360	441186092	/nfs/dbraw/zinc/18/60/92/441186092.db2.gz	QUGWPPRXSBRDKG-RDBSUJKOSA-N	1	1	346.387	1.631	40	5		EDBBMO
CN1CC[NH+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000013669154	441163869	/nfs/dbraw/zinc/16/38/69/441163869.db2.gz	LQBSOZLFWJTUQD-UHFFFAOYSA-N	1	1	340.811	1.616	40	5		EDBBMO
O=C1C[C@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000250068213	443010554	/nfs/dbraw/zinc/01/05/54/443010554.db2.gz	ZJKARCHLFOPKKG-WFASDCNBSA-N	1	1	347.371	1.464	40	5		EDBBMO
O=C1C[C@H]([N@@H+]2CCCC[C@H]2CCO)C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000250068213	443010557	/nfs/dbraw/zinc/01/05/57/443010557.db2.gz	ZJKARCHLFOPKKG-WFASDCNBSA-N	1	1	347.371	1.464	40	5		EDBBMO
O=C(C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000037065739	213132978	/nfs/dbraw/zinc/13/29/78/213132978.db2.gz	MVSZUIFCMHUZIN-LOWVWBTDSA-N	1	1	332.360	1.323	40	5		EDBBMO
CCc1nc(N)nc(N)c1-c1ccc(NCCC[NH3+])c([N+](=O)[O-])c1	ZINC000026501191	202143658	/nfs/dbraw/zinc/14/36/58/202143658.db2.gz	JVKOZUZJGHNRLN-UHFFFAOYSA-N	1	1	331.380	1.539	40	5		EDBBMO
C[C@H](Sc1nc(N)cc(N)[nH+]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004959811	440932051	/nfs/dbraw/zinc/93/20/51/440932051.db2.gz	KQVYYMFIKKJDFF-ZETCQYMHSA-N	1	1	334.361	1.669	40	5		EDBBMO
CC(=O)N1CCO[C@]2(CCC[N@H+](Cc3ccccc3[N+](=O)[O-])C2)C1	ZINC000063527681	441335320	/nfs/dbraw/zinc/33/53/20/441335320.db2.gz	AINBINXLLDLQQI-KRWDZBQOSA-N	1	1	333.388	1.808	40	5		EDBBMO
CC(=O)N1CCO[C@]2(CCC[N@@H+](Cc3ccccc3[N+](=O)[O-])C2)C1	ZINC000063527681	441335324	/nfs/dbraw/zinc/33/53/24/441335324.db2.gz	AINBINXLLDLQQI-KRWDZBQOSA-N	1	1	333.388	1.808	40	5		EDBBMO
O=C1C[C@@H]([N@H+]2CCCC[C@@H]2CCO)C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000105330594	441253157	/nfs/dbraw/zinc/25/31/57/441253157.db2.gz	STAAACPNLLQGQL-IUODEOHRSA-N	1	1	347.371	1.464	40	5		EDBBMO
O=C1C[C@@H]([N@@H+]2CCCC[C@@H]2CCO)C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000105330594	441253163	/nfs/dbraw/zinc/25/31/63/441253163.db2.gz	STAAACPNLLQGQL-IUODEOHRSA-N	1	1	347.371	1.464	40	5		EDBBMO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O	ZINC000010153601	211149998	/nfs/dbraw/zinc/14/99/98/211149998.db2.gz	MNHOCVARTNGIOQ-ZNMIVQPWSA-N	1	1	346.387	1.631	40	5		EDBBMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O	ZINC000014607364	441186745	/nfs/dbraw/zinc/18/67/45/441186745.db2.gz	XZYXEKPCYGPFRB-IPYPFGDCSA-N	1	1	346.387	1.631	40	5		EDBBMO
CN1C(SCc2ccc([N+](=O)[O-])cc2)=[NH+][C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508688	441559616	/nfs/dbraw/zinc/55/96/16/441559616.db2.gz	XYEZYMYANUKWLI-NEPJUHHUSA-N	1	1	341.414	1.295	40	5		EDBBMO
O=C(C[C@H]1[NH2+][C@H]2CCCC[C@@H]2NC1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004702817	210253807	/nfs/dbraw/zinc/25/38/07/210253807.db2.gz	PDUFJMZIZWSOSY-MELADBBJSA-N	1	1	332.360	1.323	40	5		EDBBMO
O=[N+]([O-])c1ccc(OC[C@@H](O)C[N@H+](CCO)Cc2ccccc2)cc1	ZINC000002679905	440872169	/nfs/dbraw/zinc/87/21/69/440872169.db2.gz	XMJKPVQQJQLOPM-KRWDZBQOSA-N	1	1	346.383	1.829	40	5		EDBBMO
C[NH+](C)CCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575421403	447858097	/nfs/dbraw/zinc/85/80/97/447858097.db2.gz	QILKTJUDWNJGRJ-OAHLLOKOSA-N	1	1	341.433	1.146	40	5		EDBBMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O	ZINC000037100411	213133155	/nfs/dbraw/zinc/13/31/55/213133155.db2.gz	XZYXEKPCYGPFRB-GUTXKFCHSA-N	1	1	346.387	1.631	40	5		EDBBMO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1[NH2+][C@H]2CCCC[C@@H]2NC1=O	ZINC000010153611	211150083	/nfs/dbraw/zinc/15/00/83/211150083.db2.gz	MNHOCVARTNGIOQ-KKUMJFAQSA-N	1	1	346.387	1.631	40	5		EDBBMO
CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([NH3+])[C@H]2SC1	ZINC000039333392	441617769	/nfs/dbraw/zinc/61/77/69/441617769.db2.gz	ABTUPEBOWRKQLD-SMDDNHRTSA-N	1	1	349.368	1.154	40	5		EDBBMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1[NH2+][C@@H]2CCCC[C@H]2NC1=O	ZINC000250927634	443013567	/nfs/dbraw/zinc/01/35/67/443013567.db2.gz	XZYXEKPCYGPFRB-NFAWXSAZSA-N	1	1	346.387	1.631	40	5		EDBBMO
O=C(C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000059544375	441228503	/nfs/dbraw/zinc/22/85/03/441228503.db2.gz	SHBAFKRNMJNJGT-MJBXVCDLSA-N	1	1	332.360	1.323	40	5		EDBBMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1[NH2+][C@H]2CCCC[C@@H]2NC1=O	ZINC000014607366	441186582	/nfs/dbraw/zinc/18/65/82/441186582.db2.gz	XZYXEKPCYGPFRB-YDHLFZDLSA-N	1	1	346.387	1.631	40	5		EDBBMO
CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	ZINC000039333391	441617638	/nfs/dbraw/zinc/61/76/38/441617638.db2.gz	ABTUPEBOWRKQLD-RISCZKNCSA-N	1	1	349.368	1.154	40	5		EDBBMO
CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([NH3+])[C@@H]2SC1	ZINC000038612070	213218136	/nfs/dbraw/zinc/21/81/36/213218136.db2.gz	ABTUPEBOWRKQLD-FZMZJTMJSA-N	1	1	349.368	1.154	40	5		EDBBMO
COC(=O)C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1	ZINC000004653659	210238181	/nfs/dbraw/zinc/23/81/81/210238181.db2.gz	SQULSHATMUATPX-AWEZNQCLSA-N	1	1	335.360	1.951	40	5		EDBBMO
O=[N+]([O-])c1ccccc1OC[C@H](O)C[N@H+](CCO)Cc1ccccc1	ZINC000002679911	440871513	/nfs/dbraw/zinc/87/15/13/440871513.db2.gz	GKSPVOSBKDEKNT-MRXNPFEDSA-N	1	1	346.383	1.829	40	5		EDBBMO
CN1CC[NH+](CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1	ZINC000013676197	441163449	/nfs/dbraw/zinc/16/34/49/441163449.db2.gz	FLUGRPBWCWLSDW-UHFFFAOYSA-N	1	1	340.811	1.616	40	5		EDBBMO
CN1C(SCc2ccc([N+](=O)[O-])cc2)=[NH+][C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508686	441559348	/nfs/dbraw/zinc/55/93/48/441559348.db2.gz	XYEZYMYANUKWLI-RYUDHWBXSA-N	1	1	341.414	1.295	40	5		EDBBMO
CN1C(SCc2ccc([N+](=O)[O-])cc2)=[NH+][C@H]2CS(=O)(=O)C[C@H]21	ZINC000032508685	202226533	/nfs/dbraw/zinc/22/65/33/202226533.db2.gz	XYEZYMYANUKWLI-NWDGAFQWSA-N	1	1	341.414	1.295	40	5		EDBBMO
CC(=O)N1CCO[C@@]2(CCC[N@H+](Cc3ccccc3[N+](=O)[O-])C2)C1	ZINC000063527682	441335280	/nfs/dbraw/zinc/33/52/80/441335280.db2.gz	AINBINXLLDLQQI-QGZVFWFLSA-N	1	1	333.388	1.808	40	5		EDBBMO
CC(=O)N1CCO[C@@]2(CCC[N@@H+](Cc3ccccc3[N+](=O)[O-])C2)C1	ZINC000063527682	441335282	/nfs/dbraw/zinc/33/52/82/441335282.db2.gz	AINBINXLLDLQQI-QGZVFWFLSA-N	1	1	333.388	1.808	40	5		EDBBMO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O	ZINC000014607368	441186576	/nfs/dbraw/zinc/18/65/76/441186576.db2.gz	MNHOCVARTNGIOQ-ILXRZTDVSA-N	1	1	346.387	1.631	40	5		EDBBMO
C[NH+](C)CCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575421400	447858048	/nfs/dbraw/zinc/85/80/48/447858048.db2.gz	QILKTJUDWNJGRJ-HNNXBMFYSA-N	1	1	341.433	1.146	40	5		EDBBMO