smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1	ZINC000001335030	194093725	/nfs/dbraw/zinc/09/37/25/194093725.db2.gz	NBVYMHQHDCYCRK-QGZVFWFLSA-N	-1	3	459.466	2.491	40	5		JEBBHM
O=c1[n-]c(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2c1nnn2Cc1ccccc1	ZINC000013083241	556279513	/nfs/dbraw/zinc/27/95/13/556279513.db2.gz	XTVBDATTZLYHRH-UHFFFAOYSA-N	-1	3	495.521	2.452	40	5		JEBBHM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)cc1	ZINC000040399920	569827033	/nfs/dbraw/zinc/82/70/33/569827033.db2.gz	OVVAXRYWLXDZMJ-OAHLLOKOSA-N	-1	3	450.411	2.495	40	5		JEBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc2ccccc21	ZINC000138696055	569866216	/nfs/dbraw/zinc/86/62/16/569866216.db2.gz	LNZWNAGQZVFLHI-QGZVFWFLSA-N	-1	3	476.445	2.423	40	5		JEBBHM
O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21	ZINC000040390677	569825049	/nfs/dbraw/zinc/82/50/49/569825049.db2.gz	YEUODQXSACZNHW-QGZVFWFLSA-N	-1	3	460.450	2.305	40	5		JEBBHM
O=C(Nc1ccccc1[N+](=O)[O-])C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21	ZINC000040390707	569825072	/nfs/dbraw/zinc/82/50/72/569825072.db2.gz	JKBSSRDTQQIHTH-HNNXBMFYSA-N	-1	3	460.450	2.305	40	5		JEBBHM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000040400108	569827119	/nfs/dbraw/zinc/82/71/19/569827119.db2.gz	MACQCCOFLKJQBO-NSHDSACASA-N	-1	3	450.411	2.495	40	5		JEBBHM
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408660774	570000538	/nfs/dbraw/zinc/00/05/38/570000538.db2.gz	VGYFVHWMAPCHRQ-AWEZNQCLSA-N	-1	3	474.857	2.232	40	5		JEBBHM
O=C([O-])[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000071980572	569699363	/nfs/dbraw/zinc/69/93/63/569699363.db2.gz	LTXWONIAOVEBLT-IBGZPJMESA-N	-1	3	470.438	2.421	40	5		JEBBHM
O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21	ZINC000040390683	569825055	/nfs/dbraw/zinc/82/50/55/569825055.db2.gz	SKASNMVSNHXHHE-KRWDZBQOSA-N	-1	3	460.450	2.305	40	5		JEBBHM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000040400114	569827163	/nfs/dbraw/zinc/82/71/63/569827163.db2.gz	FNNFJYRLHNBPRT-CYBMUJFWSA-N	-1	3	450.411	2.495	40	5		JEBBHM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000040400112	569827252	/nfs/dbraw/zinc/82/72/52/569827252.db2.gz	FNNFJYRLHNBPRT-ZDUSSCGKSA-N	-1	3	450.411	2.495	40	5		JEBBHM
O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1	ZINC000001335016	194093708	/nfs/dbraw/zinc/09/37/08/194093708.db2.gz	KTFFMAZUZSIMGM-INIZCTEOSA-N	-1	3	459.466	2.491	40	5		JEBBHM
COc1ccc([N-]C(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c([N+](=O)[O-])c1	ZINC000022568955	555936839	/nfs/dbraw/zinc/93/68/39/555936839.db2.gz	VMHVXAYKEPYBRI-UHFFFAOYSA-N	-1	3	461.456	2.475	40	5		JEBBHM
O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)nc2c1nnn2Cc1ccccc1	ZINC000013083692	556280858	/nfs/dbraw/zinc/28/08/58/556280858.db2.gz	WVIBWNRRVUMUOB-INIZCTEOSA-N	-1	3	495.521	2.452	40	5		JEBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000040399230	569826347	/nfs/dbraw/zinc/82/63/47/569826347.db2.gz	CQUREPPTSZATFX-ZDUSSCGKSA-N	-1	3	450.411	2.495	40	5		JEBBHM
Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1Cl	ZINC000138514995	569865840	/nfs/dbraw/zinc/86/58/40/569865840.db2.gz	RFBQNMRBBRCLJN-AWEZNQCLSA-N	-1	3	474.857	2.232	40	5		JEBBHM
Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)cc1[N+](=O)[O-]	ZINC000139115019	569867227	/nfs/dbraw/zinc/86/72/27/569867227.db2.gz	JYGNTQWFQPYBAC-ZDUSSCGKSA-N	-1	3	474.857	2.232	40	5		JEBBHM
Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408655692	569997007	/nfs/dbraw/zinc/99/70/07/569997007.db2.gz	LTNFTFODMWADDX-CQSZACIVSA-N	-1	3	474.857	2.232	40	5		JEBBHM
Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408655689	569997051	/nfs/dbraw/zinc/99/70/51/569997051.db2.gz	LTNFTFODMWADDX-AWEZNQCLSA-N	-1	3	474.857	2.232	40	5		JEBBHM
O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1	ZINC000001335021	194093800	/nfs/dbraw/zinc/09/38/00/194093800.db2.gz	RJMPPYYFYWYGEY-KRWDZBQOSA-N	-1	3	459.466	2.491	40	5		JEBBHM
O=C([O-])[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000071980573	569699397	/nfs/dbraw/zinc/69/93/97/569699397.db2.gz	LTXWONIAOVEBLT-LJQANCHMSA-N	-1	3	470.438	2.421	40	5		JEBBHM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)cc1	ZINC000040399924	569826965	/nfs/dbraw/zinc/82/69/65/569826965.db2.gz	SOXWSLYWPAZAQP-OAHLLOKOSA-N	-1	3	450.411	2.495	40	5		JEBBHM
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1	ZINC000001335027	194093721	/nfs/dbraw/zinc/09/37/21/194093721.db2.gz	NBVYMHQHDCYCRK-KRWDZBQOSA-N	-1	3	459.466	2.491	40	5		JEBBHM
O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1	ZINC000001335024	194093758	/nfs/dbraw/zinc/09/37/58/194093758.db2.gz	RJMPPYYFYWYGEY-QGZVFWFLSA-N	-1	3	459.466	2.491	40	5		JEBBHM
O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1	ZINC000001335018	194093767	/nfs/dbraw/zinc/09/37/67/194093767.db2.gz	KTFFMAZUZSIMGM-MRXNPFEDSA-N	-1	3	459.466	2.491	40	5		JEBBHM
COc1ccc([N-]C(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000009064698	554883355	/nfs/dbraw/zinc/88/33/55/554883355.db2.gz	RLFMOJADOIROGV-UHFFFAOYSA-N	-1	3	461.456	2.475	40	5		JEBBHM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000040400110	569827142	/nfs/dbraw/zinc/82/71/42/569827142.db2.gz	MACQCCOFLKJQBO-LLVKDONJSA-N	-1	3	450.411	2.495	40	5		JEBBHM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000040400118	569827232	/nfs/dbraw/zinc/82/72/32/569827232.db2.gz	UISHSDBTRIRZNI-CYBMUJFWSA-N	-1	3	450.411	2.495	40	5		JEBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H](C(=O)[O-])N1CCN(c2ccccc2OC)CC1	ZINC000016778876	522979541	/nfs/dbraw/zinc/97/95/41/522979541.db2.gz	YDEVGSYYOCMRQP-SFHVURJKSA-N	-1	3	458.471	2.216	40	5		JEBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000040399229	569826398	/nfs/dbraw/zinc/82/63/98/569826398.db2.gz	CQUREPPTSZATFX-CYBMUJFWSA-N	-1	3	450.411	2.495	40	5		JEBBHM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)cc1	ZINC000040399918	569826960	/nfs/dbraw/zinc/82/69/60/569826960.db2.gz	OVVAXRYWLXDZMJ-HNNXBMFYSA-N	-1	3	450.411	2.495	40	5		JEBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(C(F)(F)F)c1	ZINC000408653093	569995309	/nfs/dbraw/zinc/99/53/09/569995309.db2.gz	HWCSIQXLKDMDBN-CYBMUJFWSA-N	-1	3	494.382	2.289	40	5		JEBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc2ccccc21	ZINC000138696203	569866235	/nfs/dbraw/zinc/86/62/35/569866235.db2.gz	LNZWNAGQZVFLHI-KRWDZBQOSA-N	-1	3	476.445	2.423	40	5		JEBBHM
Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)cc1[N+](=O)[O-]	ZINC000139114882	569867234	/nfs/dbraw/zinc/86/72/34/569867234.db2.gz	JYGNTQWFQPYBAC-CYBMUJFWSA-N	-1	3	474.857	2.232	40	5		JEBBHM
O=C(Nc1ccccc1[N+](=O)[O-])C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21	ZINC000040390709	569825062	/nfs/dbraw/zinc/82/50/62/569825062.db2.gz	JKBSSRDTQQIHTH-OAHLLOKOSA-N	-1	3	460.450	2.305	40	5		JEBBHM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)cc1	ZINC000040399916	569826922	/nfs/dbraw/zinc/82/69/22/569826922.db2.gz	LXRYCLDJRBGLPW-CYBMUJFWSA-N	-1	3	450.411	2.495	40	5		JEBBHM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)cc1	ZINC000040399914	569826971	/nfs/dbraw/zinc/82/69/71/569826971.db2.gz	LXRYCLDJRBGLPW-ZDUSSCGKSA-N	-1	3	450.411	2.495	40	5		JEBBHM
O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2c1nnn2Cc1ccccc1	ZINC000013083242	556279388	/nfs/dbraw/zinc/27/93/88/556279388.db2.gz	FSZVYSSQGOAYGV-UHFFFAOYSA-N	-1	3	495.521	2.452	40	5		JEBBHM
O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)nc2c1nnn2Cc1ccccc1	ZINC000013083690	556280852	/nfs/dbraw/zinc/28/08/52/556280852.db2.gz	WVIBWNRRVUMUOB-MRXNPFEDSA-N	-1	3	495.521	2.452	40	5		JEBBHM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)cc1	ZINC000040399922	569826902	/nfs/dbraw/zinc/82/69/02/569826902.db2.gz	SOXWSLYWPAZAQP-HNNXBMFYSA-N	-1	3	450.411	2.495	40	5		JEBBHM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000040400116	569827080	/nfs/dbraw/zinc/82/70/80/569827080.db2.gz	UISHSDBTRIRZNI-ZDUSSCGKSA-N	-1	3	450.411	2.495	40	5		JEBBHM
Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1Cl	ZINC000138514868	569865847	/nfs/dbraw/zinc/86/58/47/569865847.db2.gz	RFBQNMRBBRCLJN-CQSZACIVSA-N	-1	3	474.857	2.232	40	5		JEBBHM
COc1ccc(S(=O)(=O)[N-]CC(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000016215658	525054982	/nfs/dbraw/zinc/05/49/82/525054982.db2.gz	NXMSQOXATBNIKL-UHFFFAOYSA-N	-1	3	459.274	2.388	40	5		JEBBHM
O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)nc2c1nnn2Cc1ccccc1	ZINC000013083688	556280760	/nfs/dbraw/zinc/28/07/60/556280760.db2.gz	RVGGGXSWGCJTKY-INIZCTEOSA-N	-1	3	495.521	2.452	40	5		JEBBHM
O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21	ZINC000040390675	569825105	/nfs/dbraw/zinc/82/51/05/569825105.db2.gz	YEUODQXSACZNHW-KRWDZBQOSA-N	-1	3	460.450	2.305	40	5		JEBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(Nc2nc3c(c(=O)[n-]2)CCCC3)CC1	ZINC000013564760	555499732	/nfs/dbraw/zinc/49/97/32/555499732.db2.gz	NWPNZZWTMRVCML-UHFFFAOYSA-N	-1	3	456.503	2.081	40	5		JEBBHM
O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)nc2c1nnn2Cc1ccccc1	ZINC000013083686	556280683	/nfs/dbraw/zinc/28/06/83/556280683.db2.gz	RVGGGXSWGCJTKY-MRXNPFEDSA-N	-1	3	495.521	2.452	40	5		JEBBHM
O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21	ZINC000040390685	569825078	/nfs/dbraw/zinc/82/50/78/569825078.db2.gz	SKASNMVSNHXHHE-QGZVFWFLSA-N	-1	3	460.450	2.305	40	5		JEBBHM
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1	ZINC000001325130	194086238	/nfs/dbraw/zinc/08/62/38/194086238.db2.gz	ZYYSESGIAOEQGX-UHFFFAOYSA-N	-1	3	459.466	2.491	40	5		JEBBHM
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408660776	570000519	/nfs/dbraw/zinc/00/05/19/570000519.db2.gz	VGYFVHWMAPCHRQ-CQSZACIVSA-N	-1	3	474.857	2.232	40	5		JEBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H](C(=O)[O-])N1CCN(c2ccccc2OC)CC1	ZINC000016778874	522978090	/nfs/dbraw/zinc/97/80/90/522978090.db2.gz	YDEVGSYYOCMRQP-GOSISDBHSA-N	-1	3	458.471	2.216	40	5		JEBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1C(F)(F)F	ZINC000408658333	569998895	/nfs/dbraw/zinc/99/88/95/569998895.db2.gz	QYHYDXRTFCGOAY-CYBMUJFWSA-N	-1	3	494.382	2.289	40	5		JEBBHM
O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1	ZINC000001325128	194086162	/nfs/dbraw/zinc/08/61/62/194086162.db2.gz	RAZAVJHCZZZHSW-UHFFFAOYSA-N	-1	3	459.466	2.491	40	5		JEBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(Nc2nc(C(F)(F)F)cc(=O)[n-]2)CC1	ZINC000013564892	555500127	/nfs/dbraw/zinc/50/01/27/555500127.db2.gz	CLWWLAUWZAUTSE-UHFFFAOYSA-N	-1	3	470.408	2.221	40	5		JEBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000224378316	569942574	/nfs/dbraw/zinc/94/25/74/569942574.db2.gz	JIGMONWALPALFQ-UHFFFAOYSA-N	-1	3	469.541	2.127	40	5		JEBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(C(F)(F)F)c1	ZINC000408653094	569995354	/nfs/dbraw/zinc/99/53/54/569995354.db2.gz	HWCSIQXLKDMDBN-ZDUSSCGKSA-N	-1	3	494.382	2.289	40	5		JEBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1C(F)(F)F	ZINC000408658334	569998889	/nfs/dbraw/zinc/99/88/89/569998889.db2.gz	QYHYDXRTFCGOAY-ZDUSSCGKSA-N	-1	3	494.382	2.289	40	5		JEBBHM