smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc21	ZINC000015662016	304656475	/nfs/dbraw/zinc/65/64/75/304656475.db2.gz	IYHSONWRZBKXSO-GHXNOFRVSA-N	-2	3	310.265	2.111	50	5		DEBAHL
COc1cccc(C(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)c1[O-]	ZINC000408514174	533419584	/nfs/dbraw/zinc/41/95/84/533419584.db2.gz	IEWWSJKWPLZACU-UHFFFAOYSA-N	-2	3	304.258	2.267	50	5		DEBAHL
Cc1ccc([O-])c(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1	ZINC000048231534	424831090	/nfs/dbraw/zinc/83/10/90/424831090.db2.gz	YBIINCDJUNYQPE-UHFFFAOYSA-N	-2	3	308.315	2.410	50	5		DEBAHL
CCOc1cc([N+](=O)[O-])cc(C=C2SC(=O)[N-]C2=O)c1[O-]	ZINC000013476648	401800149	/nfs/dbraw/zinc/80/01/49/401800149.db2.gz	GFRAJWMPVCLLFW-RUDMXATFSA-N	-2	3	310.287	2.023	50	5		DEBAHL
CCOc1cc(C=C2SC(=O)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000035979371	401901582	/nfs/dbraw/zinc/90/15/82/401901582.db2.gz	KHGSTORHXXLQBR-UITAMQMPSA-N	-2	3	310.287	2.023	50	5		DEBAHL
O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc([O-])cc1	ZINC000000190749	401689668	/nfs/dbraw/zinc/68/96/68/401689668.db2.gz	OFWFWLFUSNWEOC-UHFFFAOYSA-N	-2	3	302.242	2.251	50	5		DEBAHL
COc1ccc(S(=O)(=O)[N-]c2cccc([O-])c2)cc1[N+](=O)[O-]	ZINC000012541726	401787475	/nfs/dbraw/zinc/78/74/75/401787475.db2.gz	IEIHPVWEQMUQTK-UHFFFAOYSA-N	-2	3	324.314	2.110	50	5		DEBAHL
COc1cccc2c(=O)c3c([O-])cc(OCC(=O)[O-])cc3oc12	ZINC000020756887	182246047	/nfs/dbraw/zinc/24/60/47/182246047.db2.gz	OMEIZLQZJMYPKW-UHFFFAOYSA-N	-2	3	316.265	2.124	50	5	biogenic	DEBAHL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc([O-])c1	ZINC000006623412	181362402	/nfs/dbraw/zinc/36/24/02/181362402.db2.gz	JDLRQFBCVPZMCJ-UHFFFAOYSA-N	-2	3	308.315	2.410	50	5		DEBAHL
O=C1[N-]C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc21	ZINC000030058200	401861152	/nfs/dbraw/zinc/86/11/52/401861152.db2.gz	IYHSONWRZBKXSO-KPKJPENVSA-N	-2	3	310.265	2.111	50	5		DEBAHL
CCOc1cc(C=C2SC(=O)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000015011628	401815496	/nfs/dbraw/zinc/81/54/96/401815496.db2.gz	KHGSTORHXXLQBR-WEVVVXLNSA-N	-2	3	310.287	2.023	50	5		DEBAHL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc([O-])c1	ZINC000089466043	401948124	/nfs/dbraw/zinc/94/81/24/401948124.db2.gz	SVXXZERXOBHWCO-UHFFFAOYSA-N	-2	3	324.314	2.110	50	5		DEBAHL
CCc1c([O-])nc(SCc2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000010059014	401767874	/nfs/dbraw/zinc/76/78/74/401767874.db2.gz	ASQKRGAMRDBMAD-UHFFFAOYSA-N	-2	3	307.331	2.238	50	5		DEBAHL
Cc1cccc2c(=O)c3c([O-])cc(OCC(=O)[O-])cc3oc12	ZINC000020756959	182245933	/nfs/dbraw/zinc/24/59/33/182245933.db2.gz	XJDPNXFTYFNUHZ-UHFFFAOYSA-N	-2	3	300.266	2.424	50	5	biogenic	DEBAHL