smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc([O-])cc1	ZINC000043511977	183369221	/nfs/dbraw/zinc/36/92/21/183369221.db2.gz	JXXKJSLQOVCHMA-UHFFFAOYSA-N	-2	3	308.315	2.410	10	5		DEBEHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1	ZINC000161290221	402380755	/nfs/dbraw/zinc/38/07/55/402380755.db2.gz	AUZHJXBMSKJFQM-UHFFFAOYSA-N	-2	3	312.278	2.240	10	5		DEBEHL
Cc1cc([N-]S(=O)(=O)c2ccc([O-])cc2)ccc1[N+](=O)[O-]	ZINC000043570302	183372615	/nfs/dbraw/zinc/37/26/15/183372615.db2.gz	PKCFHNWPXVLKJN-UHFFFAOYSA-N	-2	3	308.315	2.410	10	5		DEBEHL
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000131384978	196164229	/nfs/dbraw/zinc/16/42/29/196164229.db2.gz	HCNTZWPHSYJHHL-UHFFFAOYSA-N	-2	3	312.278	2.240	10	5		DEBEHL
O=C([O-])CSc1n[n-]c(-c2c(Cl)cccc2[N+](=O)[O-])n1	ZINC000111009524	194381599	/nfs/dbraw/zinc/38/15/99/194381599.db2.gz	RFYJPBTYGRJBDQ-UHFFFAOYSA-N	-2	3	314.710	2.210	10	5		DEBEHL
COc1cc(=O)c2c([O-])c3c([O-])c(OC)c([O-])cc3oc-2c1	ZINC000014648904	401812554	/nfs/dbraw/zinc/81/25/54/401812554.db2.gz	WWLABYIROBORPO-UHFFFAOYSA-N	-3	3	304.254	2.080	10	5		DEBEHL
COc1cc(=O)c2c([O-])c3c(O)c(OC)c([O-])cc3oc-2c1	ZINC000014648904	401812556	/nfs/dbraw/zinc/81/25/56/401812556.db2.gz	WWLABYIROBORPO-UHFFFAOYSA-N	-2	3	304.254	2.080	10	5		DEBEHL
COc1ccc([N+](=O)[O-])c([N-][C@@](C)(C(=O)[O-])C(F)(F)F)c1	ZINC000133742854	196332878	/nfs/dbraw/zinc/33/28/78/196332878.db2.gz	IHMKKVHXZNDGQW-JTQLQIEISA-N	-2	3	308.212	2.421	10	5		DEBEHL
COc1ccc(=O)c2c([O-])c3c([O-])c(OC)c(OC)cc3oc1-2	ZINC000105640348	286339125	/nfs/dbraw/zinc/33/91/25/286339125.db2.gz	YHSSNUSRPSUDRS-UHFFFAOYSA-N	-2	3	318.281	2.383	10	5		DEBEHL
COc1ccc([O-])c2c([O-])c3c(=O)c(OC)c(OC)cc-3oc12	ZINC000105640348	286339126	/nfs/dbraw/zinc/33/91/26/286339126.db2.gz	YHSSNUSRPSUDRS-UHFFFAOYSA-N	-2	3	318.281	2.383	10	5		DEBEHL
COc1c(=O)cc2oc3c(OC)c([O-])cc(C)c3c([O-])c-2c1[O-]	ZINC000096023815	294905495	/nfs/dbraw/zinc/90/54/95/294905495.db2.gz	PWBCXOKCVLBBMI-UHFFFAOYSA-N	-3	3	318.281	2.389	10	5	biogenic	DEBEHL
C[C@@]([N-]c1ncc(Cl)cc1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F	ZINC000148400863	186044367	/nfs/dbraw/zinc/04/43/67/186044367.db2.gz	GIFMNHXBTGPZML-MRVPVSSYSA-N	-2	3	313.619	2.461	10	5		DEBEHL
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc([O-])cc2)cc1F	ZINC000149021102	186046990	/nfs/dbraw/zinc/04/69/90/186046990.db2.gz	BWSDASGGSOINBI-UHFFFAOYSA-N	-2	3	312.278	2.240	10	5		DEBEHL
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2cccc([O-])c2)cc1F	ZINC000149021553	186047372	/nfs/dbraw/zinc/04/73/72/186047372.db2.gz	DTLGNOHQRJVILR-UHFFFAOYSA-N	-2	3	312.278	2.240	10	5		DEBEHL
O=C([O-])c1ccc([O-])cc1NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000059487280	184139088	/nfs/dbraw/zinc/13/90/88/184139088.db2.gz	JBHAUDYWEZEEFT-UHFFFAOYSA-N	-2	3	302.242	2.251	10	5		DEBEHL
C[C@]([N-]c1ncc(Cl)cc1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F	ZINC000148401094	186044410	/nfs/dbraw/zinc/04/44/10/186044410.db2.gz	GIFMNHXBTGPZML-QMMMGPOBSA-N	-2	3	313.619	2.461	10	5		DEBEHL
O=C([O-])c1cc2oc3cccc([O-])c3c(=O)c2c(C(=O)[O-])c1	ZINC000014502170	401811805	/nfs/dbraw/zinc/81/18/05/401811805.db2.gz	KSDHRLBMSUYFBZ-UHFFFAOYSA-N	-3	3	300.222	2.048	10	5		DEBEHL
Cc1sc(C(=O)[N-]c2n[n-]c(C(F)(F)F)n2)cc1[N+](=O)[O-]	ZINC000026251351	401839778	/nfs/dbraw/zinc/83/97/78/401839778.db2.gz	WJCYYHLGTPCWFM-UHFFFAOYSA-N	-2	3	321.240	2.354	10	5		DEBEHL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc([O-])c2)ccc1F	ZINC000021500736	182274668	/nfs/dbraw/zinc/27/46/68/182274668.db2.gz	ZQBDYICEGNVUKO-UHFFFAOYSA-N	-2	3	312.278	2.240	10	5		DEBEHL
COc1cccc([N-][C@](C)(C(=O)[O-])C(F)(F)F)c1[N+](=O)[O-]	ZINC000134889037	196426859	/nfs/dbraw/zinc/42/68/59/196426859.db2.gz	IFGUKYMYCQJLRV-SNVBAGLBSA-N	-2	3	308.212	2.421	10	5		DEBEHL
COc1cc2c(cc1[O-])oc1cc([O-])c(OC)c(OC)c1c2=O	ZINC000014648880	401812955	/nfs/dbraw/zinc/81/29/55/401812955.db2.gz	CAFZLSJOANEDGR-UHFFFAOYSA-N	-2	3	318.281	2.383	10	5		DEBEHL
COc1ccc([N+](=O)[O-])c([N-][C@](C)(C(=O)[O-])C(F)(F)F)c1	ZINC000133742643	196332825	/nfs/dbraw/zinc/33/28/25/196332825.db2.gz	IHMKKVHXZNDGQW-SNVBAGLBSA-N	-2	3	308.212	2.421	10	5		DEBEHL
O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-]c1ccccc1[O-]	ZINC000006352490	181333832	/nfs/dbraw/zinc/33/38/32/181333832.db2.gz	SPTKTGYVYWLAAL-UHFFFAOYSA-N	-2	3	308.315	2.242	10	5		DEBEHL