smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000062823952	395973539	/nfs/dbraw/zinc/97/35/39/395973539.db2.gz	ZCHJSKBFFXFFQQ-UHFFFAOYSA-N	-2	0	304.280	0.681	10	5		DCBERL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000016905497	182064690	/nfs/dbraw/zinc/06/46/90/182064690.db2.gz	GMQADRIGKDXWER-MRVPVSSYSA-N	-2	0	311.275	0.981	10	5		DCBERL
O=C([O-])c1cc(=O)c2c(ccc3[nH]c(C(=O)[O-])cc(=O)c32)[nH]1	ZINC000039221231	183015764	/nfs/dbraw/zinc/01/57/64/183015764.db2.gz	SMQWUBPKKHMGCW-UHFFFAOYSA-N	-2	0	300.226	0.766	10	5		DCBERL
O=C([O-])Cc1c[n-]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O	ZINC000536955130	416550959	/nfs/dbraw/zinc/55/09/59/416550959.db2.gz	UJLHGXYDSLQLOC-UHFFFAOYSA-N	-2	0	308.206	0.609	10	5		DCBERL
C[N+](C)(Cc1ccccc1)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000020293461	182203091	/nfs/dbraw/zinc/20/30/91/182203091.db2.gz	FCUYGSXXUOJTEF-UHFFFAOYSA-O	-3	0	310.203	0.902	10	5		DCBERL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000016905496	182064577	/nfs/dbraw/zinc/06/45/77/182064577.db2.gz	GMQADRIGKDXWER-QMMMGPOBSA-N	-2	0	311.275	0.981	10	5		DCBERL
O=C([O-])CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-]	ZINC000037387753	182886212	/nfs/dbraw/zinc/88/62/12/182886212.db2.gz	FCLPUXDQNWIJKO-RXMQYKEDSA-N	-2	0	302.264	0.704	10	5		DCBERL
[NH3+]C(c1ccc([N+](=O)[O-])cc1)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000225744511	395863110	/nfs/dbraw/zinc/86/31/10/395863110.db2.gz	MAYOBGHANWYKSQ-UHFFFAOYSA-N	-3	0	312.111	0.019	10	5		DCBERL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000016905492	182064395	/nfs/dbraw/zinc/06/43/95/182064395.db2.gz	OFOUPLOWCDUAPI-QMMMGPOBSA-N	-2	0	311.275	0.981	10	5		DCBERL
CCN(CC(=O)[O-])S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000038017206	182965461	/nfs/dbraw/zinc/96/54/61/182965461.db2.gz	KGTOMPKPZOUMQB-UHFFFAOYSA-N	-2	0	304.280	0.396	10	5		DCBERL
Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(CC(=O)[O-])c2cc1C	ZINC000003650711	415129036	/nfs/dbraw/zinc/12/90/36/415129036.db2.gz	KDXDAXTZMKMJOW-UHFFFAOYSA-N	-2	0	300.274	0.286	10	5		DCBERL
O=C([O-])c1cc(=O)c2c(ccc3c(=O)cc(C(=O)[O-])[nH]c32)[nH]1	ZINC000039221266	183015791	/nfs/dbraw/zinc/01/57/91/183015791.db2.gz	RAEIRHYFVKEMOH-UHFFFAOYSA-N	-2	0	300.226	0.766	10	5		DCBERL
O=C([O-])/C=C\C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-]	ZINC000313567761	659302527	/nfs/dbraw/zinc/30/25/27/659302527.db2.gz	VLELXRBVTFNDRD-DJWKRKHSSA-N	-2	0	304.255	0.653	10	5		DCBERL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c1CC(=O)[O-]	ZINC000536953891	416549635	/nfs/dbraw/zinc/54/96/35/416549635.db2.gz	KYPHSXXAZZFVIG-UHFFFAOYSA-N	-2	0	322.233	0.918	10	5		DCBERL
O=C([O-])/C=C/C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-]	ZINC000313567762	659302615	/nfs/dbraw/zinc/30/26/15/659302615.db2.gz	VLELXRBVTFNDRD-GORDUTHDSA-N	-2	0	304.255	0.653	10	5		DCBERL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000016905494	182064585	/nfs/dbraw/zinc/06/45/85/182064585.db2.gz	OFOUPLOWCDUAPI-MRVPVSSYSA-N	-2	0	311.275	0.981	10	5		DCBERL