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([O-])CCCCCNc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000005588989	170116537	/nfs/dbraw/zinc/11/65/37/170116537.db2.gz	PELYFATTXZQNMO-UHFFFAOYSA-N	-2	0	296.279	2.350	50	5		CEBARL
O=C([O-])c1sccc1NC(=O)c1ccc([N+](=O)[O-])o1	ZINC000002149142	361229078	/nfs/dbraw/zinc/22/90/78/361229078.db2.gz	KJCZVOAIBZGWPL-UHFFFAOYSA-N	-2	0	282.233	2.200	50	5		CEBARL
COc1c([O-])c2c(O)c3c(C)cc([O-])cc3oc-2cc1=O	ZINC000014761272	394465218	/nfs/dbraw/zinc/46/52/18/394465218.db2.gz	IMMSZLMLFUYPBT-UHFFFAOYSA-N	-2	0	288.255	2.380	50	5		CEBARL
Cc1cc(Cc2ccc(C(=O)[O-])o2)c([O-])c([N+](=O)[O-])c1	ZINC000013809700	361442681	/nfs/dbraw/zinc/44/26/81/361442681.db2.gz	ZOAOSOSIHBUSBR-UHFFFAOYSA-N	-2	0	277.232	2.491	50	5		CEBARL
CC(=C\C(=O)[O-])/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000013764721	277928357	/nfs/dbraw/zinc/92/83/57/277928357.db2.gz	SPWDAVQQOFLCFV-JMFBPXTISA-N	-2	0	277.232	2.094	50	5		CEBARL
CC[C@H](CCC(=O)Nc1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-]	ZINC000020171713	171041306	/nfs/dbraw/zinc/04/13/06/171041306.db2.gz	HSLWETXTYUFAAR-MRVPVSSYSA-N	-2	0	296.279	2.130	50	5		CEBARL
CC[C@@H](CCC(=O)Nc1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-]	ZINC000020171711	171041383	/nfs/dbraw/zinc/04/13/83/171041383.db2.gz	HSLWETXTYUFAAR-QMMMGPOBSA-N	-2	0	296.279	2.130	50	5		CEBARL
O=C([O-])c1cccc2c([N+](=O)[O-])ccc(C(=O)[O-])c12	ZINC000001592074	304265580	/nfs/dbraw/zinc/26/55/80/304265580.db2.gz	MUXFCBHANADOHV-UHFFFAOYSA-N	-2	0	261.189	2.144	50	5		CEBARL
O=C([O-])c1cccc2nc3c(cccc3C(=O)[O-])nc21	ZINC000004102350	304266514	/nfs/dbraw/zinc/26/65/14/304266514.db2.gz	MJALVONLCNWZHK-UHFFFAOYSA-N	-2	0	268.228	2.179	50	5	in-vitro	CEBARL
O=c1cc([O-])c2ccc3c([O-])cc(=O)c4ccc1c2c34	ZINC000110397754	540198106	/nfs/dbraw/zinc/19/81/06/540198106.db2.gz	WXAPAZYYOVHUBO-UHFFFAOYSA-N	-2	0	264.236	2.153	50	5		CEBARL
O=C([O-])[C@@H]1CC=C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)[O-]	ZINC000044804357	304100109	/nfs/dbraw/zinc/10/01/09/304100109.db2.gz	HNDPIUMJBGBYPY-UTUOFQBUSA-N	-2	0	291.259	2.040	50	5		CEBARL
O=C([O-])[C@@H]1CC[C@@H](c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-]	ZINC000015079796	304123815	/nfs/dbraw/zinc/12/38/15/304123815.db2.gz	DSFVKIUHMVTNOT-JLLWLGSASA-N	-2	0	293.275	2.264	50	5		CEBARL
O=C([O-])[C@@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-]	ZINC000015079802	304127874	/nfs/dbraw/zinc/12/78/74/304127874.db2.gz	DSFVKIUHMVTNOT-WCQGTBRESA-N	-2	0	293.275	2.264	50	5		CEBARL
CCc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000009234766	170367832	/nfs/dbraw/zinc/36/78/32/170367832.db2.gz	YOAOZONJAKGASE-BQYQJAHWSA-N	-2	0	287.275	2.117	50	5		CEBARL
O=C([O-])[C@@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)[O-]	ZINC000012429173	304128025	/nfs/dbraw/zinc/12/80/25/304128025.db2.gz	DSFVKIUHMVTNOT-MVWJERBFSA-N	-2	0	293.275	2.264	50	5		CEBARL
O=[N+]([O-])c1cc(Cl)c(OP(=O)([O-])[O-])c(Cl)c1	ZINC000002508187	361236462	/nfs/dbraw/zinc/23/64/62/361236462.db2.gz	OBFPUWKJCNIVNM-UHFFFAOYSA-N	-2	0	287.979	2.373	50	5		CEBARL
O=C([O-])c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000005159057	304218098	/nfs/dbraw/zinc/21/80/98/304218098.db2.gz	PTMZIRSRGUUSAA-UHFFFAOYSA-N	-2	0	256.213	2.302	50	5		CEBARL
O=C([O-])c1cc(Cl)c(Cl)c([N+](=O)[O-])c1C(=O)[O-]	ZINC000004770999	304224200	/nfs/dbraw/zinc/22/42/00/304224200.db2.gz	CTUAAPLKYWBYSV-UHFFFAOYSA-N	-2	0	280.019	2.298	50	5		CEBARL
O=C([O-])[C@@H]1CC=C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)[O-]	ZINC000044804355	304100201	/nfs/dbraw/zinc/10/02/01/304100201.db2.gz	HNDPIUMJBGBYPY-TUAOUCFPSA-N	-2	0	291.259	2.040	50	5		CEBARL
O=c1[n-]c(C=Cc2c[nH]c3ccccc23)nc([O-])c1[N+](=O)[O-]	ZINC000013479993	361429389	/nfs/dbraw/zinc/42/93/89/361429389.db2.gz	NSTXAEKGRIORNC-WAYWQWQTSA-N	-2	0	298.258	2.035	50	5		CEBARL
O=C([O-])[C@@H]1CC[C@@H](c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)[O-]	ZINC000012429172	304123740	/nfs/dbraw/zinc/12/37/40/304123740.db2.gz	DSFVKIUHMVTNOT-YUSALJHKSA-N	-2	0	293.275	2.264	50	5		CEBARL
O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1	ZINC000005225031	304254335	/nfs/dbraw/zinc/25/43/35/304254335.db2.gz	FXSVCROWUPWXBP-UHFFFAOYSA-N	-2	0	268.228	2.179	50	5		CEBARL