smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1nc([N-]C(=O)c2n[nH]cc2[N+](=O)[O-])n[n-]1	ZINC000352684434	286555328	/nfs/dbraw/zinc/55/53/28/286555328.db2.gz	LXSPSSRKXPRIHL-UHFFFAOYSA-N	-2	3	253.178	-0.303	20	5		CBBDHL
O=C([N-]N1CN=NC1=O)c1ccc([N+](=O)[O-])c([O-])c1	ZINC000782128867	582367706	/nfs/dbraw/zinc/36/77/06/582367706.db2.gz	KPNJHSVHSUHRSX-UHFFFAOYSA-N	-2	3	265.185	-0.019	20	5		CBBDHL
Cc1[n-]c(=O)cc(OC(=O)[C@H](O)CC(=O)[O-])c1[N+](=O)[O-]	ZINC001228685348	825322007	/nfs/dbraw/zinc/32/20/07/825322007.db2.gz	GFRJCVKUKKMGOR-RXMQYKEDSA-N	-2	3	286.196	-0.255	20	5		CBBDHL
O=C(Nc1nnn[n-]1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000444844204	354280178	/nfs/dbraw/zinc/28/01/78/354280178.db2.gz	CDAVCEQRZIAYGE-UHFFFAOYSA-N	-2	3	251.162	-0.539	20	5		CBBDHL
O=C(Nc1nn[n-]n1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000444844204	354280183	/nfs/dbraw/zinc/28/01/83/354280183.db2.gz	CDAVCEQRZIAYGE-UHFFFAOYSA-N	-2	3	251.162	-0.539	20	5		CBBDHL
O=C([N-]N1CN=NC1=O)c1cc([O-])cc([N+](=O)[O-])c1	ZINC000782123859	582367576	/nfs/dbraw/zinc/36/75/76/582367576.db2.gz	HHVVPVDZXKMYDB-UHFFFAOYSA-N	-2	3	265.185	-0.019	20	5		CBBDHL
O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1ccc([O-])c([N+](=O)[O-])c1	ZINC000361657017	373322505	/nfs/dbraw/zinc/32/25/05/373322505.db2.gz	VFFTVJWBRBMJDH-LURJTMIESA-N	-2	3	294.223	-0.163	20	5		CBBDHL
O=C([O-])[C@@H](O)C[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000776536855	582355208	/nfs/dbraw/zinc/35/52/08/582355208.db2.gz	CLFUWXVEHOCHMO-YFKPBYRVSA-N	-2	3	296.282	-0.620	20	5		CBBDHL
Cc1[n-]c(=O)cc(OC(=O)[C@@H](O)CC(=O)[O-])c1[N+](=O)[O-]	ZINC001228685353	825321895	/nfs/dbraw/zinc/32/18/95/825321895.db2.gz	GFRJCVKUKKMGOR-YFKPBYRVSA-N	-2	3	286.196	-0.255	20	5		CBBDHL
O=C(C[C@H]1NC(=O)[N-]C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000358673745	419912723	/nfs/dbraw/zinc/91/27/23/419912723.db2.gz	BCCDDGJCBLWTBW-SSDOTTSWSA-N	-2	3	294.223	-0.163	20	5		CBBDHL
Cc1ncc([N+](=O)[O-])cc1C(=O)[N-]n1c(=O)[n-][nH]c1=O	ZINC000816732908	582482402	/nfs/dbraw/zinc/48/24/02/582482402.db2.gz	ATHDSKBYBIPKMK-UHFFFAOYSA-N	-2	3	280.200	-0.315	20	5		CBBDHL
COc1nc([N-]C(=O)c2c([N+](=O)[O-])cnn2C)n[n-]1	ZINC000352646883	353499026	/nfs/dbraw/zinc/49/90/26/353499026.db2.gz	NLPAIQFOUJOGIP-UHFFFAOYSA-N	-2	3	267.205	-0.293	20	5		CBBDHL
O=C(NCc1nn[n-]n1)c1cc([O-])cc([N+](=O)[O-])c1	ZINC000613950740	355924316	/nfs/dbraw/zinc/92/43/16/355924316.db2.gz	LLSKYGZTVHTSJP-UHFFFAOYSA-N	-2	3	264.201	-0.257	20	5		CBBDHL
O=C([O-])[C@@H](CO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000022222457	171378713	/nfs/dbraw/zinc/37/87/13/171378713.db2.gz	MUBAAHWCWSQLES-ZCFIWIBFSA-N	-2	3	290.253	-0.681	20	5		CBBDHL
O=C([O-])C[C@@H](O)C(=O)Oc1[n-]cc([N+](=O)[O-])c2ncnc1-2	ZINC001227692596	825308026	/nfs/dbraw/zinc/30/80/26/825308026.db2.gz	AEWAPFSCCVOPKK-RXMQYKEDSA-N	-2	3	296.195	-0.393	20	5		CBBDHL
O=C([O-])C[C@@H](O)C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21	ZINC001227692596	825308031	/nfs/dbraw/zinc/30/80/31/825308031.db2.gz	AEWAPFSCCVOPKK-RXMQYKEDSA-N	-2	3	296.195	-0.393	20	5		CBBDHL
O=C([O-])C[C@@H](O)C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21	ZINC001227692596	825308037	/nfs/dbraw/zinc/30/80/37/825308037.db2.gz	AEWAPFSCCVOPKK-RXMQYKEDSA-N	-2	3	296.195	-0.393	20	5		CBBDHL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC(=O)[O-]	ZINC000020002222	351353864	/nfs/dbraw/zinc/35/38/64/351353864.db2.gz	VEHKQCVMEXBTSJ-UHFFFAOYSA-N	-2	3	290.253	-0.034	20	5		CBBDHL
COc1nc([N-]C(=O)c2nn(C)cc2[N+](=O)[O-])n[n-]1	ZINC000352687826	419832983	/nfs/dbraw/zinc/83/29/83/419832983.db2.gz	SYCCQCHJWUAHTK-UHFFFAOYSA-N	-2	3	267.205	-0.293	20	5		CBBDHL
O=C([O-])C[C@H](O)C(=O)Oc1[n-]cc([N+](=O)[O-])c2ncnc1-2	ZINC001227692597	825308403	/nfs/dbraw/zinc/30/84/03/825308403.db2.gz	AEWAPFSCCVOPKK-YFKPBYRVSA-N	-2	3	296.195	-0.393	20	5		CBBDHL
O=C([O-])C[C@H](O)C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21	ZINC001227692597	825308414	/nfs/dbraw/zinc/30/84/14/825308414.db2.gz	AEWAPFSCCVOPKK-YFKPBYRVSA-N	-2	3	296.195	-0.393	20	5		CBBDHL
O=C([O-])C[C@H](O)C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21	ZINC001227692597	825308423	/nfs/dbraw/zinc/30/84/23/825308423.db2.gz	AEWAPFSCCVOPKK-YFKPBYRVSA-N	-2	3	296.195	-0.393	20	5		CBBDHL
O=c1nc(O[C@@H]2COc3nc([N+](=O)[O-])cn3C2)[n-]c(=O)[n-]1	ZINC001227571800	825303934	/nfs/dbraw/zinc/30/39/34/825303934.db2.gz	YUBJIILDCRATMJ-BYPYZUCNSA-N	-2	3	296.199	-0.773	20	5		CBBDHL
O=C(NC1(c2nnn[n-]2)CC1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000430336379	208155594	/nfs/dbraw/zinc/15/55/94/208155594.db2.gz	YMZKCNGCZBJEAD-UHFFFAOYSA-N	-2	3	291.227	-0.372	20	5		CBBDHL
O=C(NC1(c2nn[n-]n2)CC1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000430336379	208155600	/nfs/dbraw/zinc/15/56/00/208155600.db2.gz	YMZKCNGCZBJEAD-UHFFFAOYSA-N	-2	3	291.227	-0.372	20	5		CBBDHL
COc1ccc(S(=O)(=O)[N-]CC(=O)[O-])c([N+](=O)[O-])c1	ZINC000021517959	171314255	/nfs/dbraw/zinc/31/42/55/171314255.db2.gz	IQUPBBLVUPQIIG-UHFFFAOYSA-N	-2	3	290.253	-0.034	20	5		CBBDHL
O=C([O-])[C@H](CO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000022222459	171378901	/nfs/dbraw/zinc/37/89/01/171378901.db2.gz	MUBAAHWCWSQLES-LURJTMIESA-N	-2	3	290.253	-0.681	20	5		CBBDHL
O=C(Nn1c(=O)[n-][nH]c1=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816734399	582482834	/nfs/dbraw/zinc/48/28/34/582482834.db2.gz	MVFOMPJLZQYTLZ-UHFFFAOYSA-N	-2	3	282.172	-0.918	20	5		CBBDHL
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCP(=O)([O-])[O-])C2	ZINC001224601472	825243745	/nfs/dbraw/zinc/24/37/45/825243745.db2.gz	HOUHDMGOQCYQPR-LURJTMIESA-N	-2	3	293.172	-0.253	20	5		CBBDHL
O=C([N-]n1c(=O)[n-][nH]c1=O)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000816731808	582481878	/nfs/dbraw/zinc/48/18/78/582481878.db2.gz	GEQLHYIEUJBYEJ-UHFFFAOYSA-N	-3	3	281.184	-0.313	20	5		CBBDHL
Nc1c(C(=O)[N-]n2c(=O)[n-][nH]c2=O)cc(F)cc1[N+](=O)[O-]	ZINC000820292070	582562889	/nfs/dbraw/zinc/56/28/89/582562889.db2.gz	ONNSEBXASKCFKF-UHFFFAOYSA-N	-2	3	298.190	-0.297	20	5		CBBDHL
CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2n[n-]c(OC)n2)n1	ZINC000427720886	420267768	/nfs/dbraw/zinc/26/77/68/420267768.db2.gz	VFQFKDPFXWDDKI-UHFFFAOYSA-N	-2	3	281.232	0.190	20	5		CBBDHL
O=C(CN1CC(=O)[N-]C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000340548666	353176009	/nfs/dbraw/zinc/17/60/09/353176009.db2.gz	DJZANVVWTABGDT-UHFFFAOYSA-N	-2	3	294.223	-0.209	20	5		CBBDHL
CN1C(=O)CN([N-]C(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1=O	ZINC000776247753	582354684	/nfs/dbraw/zinc/35/46/84/582354684.db2.gz	ZFMHWKQONKYFMW-UHFFFAOYSA-N	-2	3	294.223	-0.161	20	5		CBBDHL
O=C([O-])[C@H](CO)[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000776445124	582355042	/nfs/dbraw/zinc/35/50/42/582355042.db2.gz	RALQVKYBUPVTOD-YFKPBYRVSA-N	-2	3	296.282	-0.620	20	5		CBBDHL
CN1C(=O)CN([N-]C(=O)c2cc([O-])cc([N+](=O)[O-])c2)C1=O	ZINC000780698368	582364496	/nfs/dbraw/zinc/36/44/96/582364496.db2.gz	ZODOFJKKQXKTAG-UHFFFAOYSA-N	-2	3	294.223	-0.161	20	5		CBBDHL
O=C(CN1CC(=O)[N-]C1=O)Nc1ccc([O-])c([N+](=O)[O-])c1	ZINC000346891386	218050299	/nfs/dbraw/zinc/05/02/99/218050299.db2.gz	RZOGHLPTBOIXAJ-UHFFFAOYSA-N	-2	3	294.223	-0.209	20	5		CBBDHL
O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000358673750	419912187	/nfs/dbraw/zinc/91/21/87/419912187.db2.gz	BCCDDGJCBLWTBW-ZETCQYMHSA-N	-2	3	294.223	-0.163	20	5		CBBDHL
O=C(C[C@H]1NC(=O)[N-]C1=O)Nc1ccc([O-])c([N+](=O)[O-])c1	ZINC000361657018	373323486	/nfs/dbraw/zinc/32/34/86/373323486.db2.gz	VFFTVJWBRBMJDH-ZCFIWIBFSA-N	-2	3	294.223	-0.163	20	5		CBBDHL
O=C(NN1CC(=O)[N-]C1=O)c1cc([O-])cc([N+](=O)[O-])c1	ZINC000780321206	582363836	/nfs/dbraw/zinc/36/38/36/582363836.db2.gz	BCFIDBWLWLIGIA-UHFFFAOYSA-N	-2	3	280.196	-0.503	20	5		CBBDHL
CO[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000798157605	582414275	/nfs/dbraw/zinc/41/42/75/582414275.db2.gz	NWBAHBHYUVRWAK-UHFFFAOYSA-N	-2	3	289.269	-0.449	20	5		CBBDHL
COc1ccc([N+](=O)[O-])cc1C(=O)[N-]n1c(=O)[n-][nH]c1=O	ZINC000816732324	582482141	/nfs/dbraw/zinc/48/21/41/582482141.db2.gz	BQWIYXHPZWOSIJ-UHFFFAOYSA-N	-2	3	295.211	-0.010	20	5		CBBDHL
O=C([O-])[C@H](O)C[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000849220299	583474540	/nfs/dbraw/zinc/47/45/40/583474540.db2.gz	CLFUWXVEHOCHMO-RXMQYKEDSA-N	-2	3	296.282	-0.620	20	5		CBBDHL
O=C([O-])[C@@H](O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000090262651	326912799	/nfs/dbraw/zinc/91/27/99/326912799.db2.gz	HVNHTKZOLAOJHV-ZETCQYMHSA-N	-2	3	290.253	-0.681	20	5		CBBDHL
O=C([O-])[C@@H](CO)[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000776445123	582355012	/nfs/dbraw/zinc/35/50/12/582355012.db2.gz	RALQVKYBUPVTOD-RXMQYKEDSA-N	-2	3	296.282	-0.620	20	5		CBBDHL