smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@H](c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[n-]1)c1ccccc1	ZINC000095533482	279685505	/nfs/dbraw/zinc/68/55/05/279685505.db2.gz	DKBLNNCGNBUODK-ZDUSSCGKSA-N	-2	3	311.301	2.134	40	5		DEBBHL
O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccccc1[O-]	ZINC000003150090	401721794	/nfs/dbraw/zinc/72/17/94/401721794.db2.gz	IOHBZQBTJUJENP-UHFFFAOYSA-N	-2	3	302.242	2.251	40	5		DEBBHL
CCc1nc(SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[n-]1	ZINC000213398439	356270777	/nfs/dbraw/zinc/27/07/77/356270777.db2.gz	ZFACCMUNTVDEKW-YFHOEESVSA-N	-2	3	320.330	2.493	40	5		DEBBHL
O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)Nc1ccccc1[O-]	ZINC000003150091	401722067	/nfs/dbraw/zinc/72/20/67/401722067.db2.gz	UPSFZAZNVVQFKH-UHFFFAOYSA-N	-2	3	302.242	2.251	40	5		DEBBHL
COc1ccc(=O)c2c([O-])c3c([O-])cc([O-])c(OC)c3oc1-2	ZINC000014648985	401812371	/nfs/dbraw/zinc/81/23/71/401812371.db2.gz	MXKGQHAVANZONW-UHFFFAOYSA-N	-3	3	304.254	2.080	40	5	biogenic,in-vitro	DEBBHL
COc1ccc(=O)c2c([O-])c3c(O)cc([O-])c(OC)c3oc1-2	ZINC000014648985	401812375	/nfs/dbraw/zinc/81/23/75/401812375.db2.gz	MXKGQHAVANZONW-UHFFFAOYSA-N	-2	3	304.254	2.080	40	5	biogenic,in-vitro	DEBBHL
N[C@@H](c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[n-]1)c1ccccc1	ZINC000095533483	402033596	/nfs/dbraw/zinc/03/35/96/402033596.db2.gz	DKBLNNCGNBUODK-CYBMUJFWSA-N	-2	3	311.301	2.134	40	5		DEBBHL
O=C([O-])c1ccc(Sc2nnc(C(F)F)[n-]2)c([N+](=O)[O-])c1	ZINC000216904167	402289919	/nfs/dbraw/zinc/28/99/19/402289919.db2.gz	JEVYPSMPAJEKQL-UHFFFAOYSA-N	-2	3	316.245	2.500	40	5		DEBBHL
O=C([O-])c1ccc(Sc2nc(C(F)F)n[n-]2)c([N+](=O)[O-])c1	ZINC000216904167	402289920	/nfs/dbraw/zinc/28/99/20/402289920.db2.gz	JEVYPSMPAJEKQL-UHFFFAOYSA-N	-2	3	316.245	2.500	40	5		DEBBHL
O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)[n-]1	ZINC000216904613	402289907	/nfs/dbraw/zinc/28/99/07/402289907.db2.gz	KQVFKNLKJFUJQE-UHFFFAOYSA-N	-2	3	316.245	2.500	40	5		DEBBHL
O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1nc(C(F)F)n[n-]1	ZINC000216904613	402289908	/nfs/dbraw/zinc/28/99/08/402289908.db2.gz	KQVFKNLKJFUJQE-UHFFFAOYSA-N	-2	3	316.245	2.500	40	5		DEBBHL
O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(C(F)F)n1	ZINC000216904613	402289910	/nfs/dbraw/zinc/28/99/10/402289910.db2.gz	KQVFKNLKJFUJQE-UHFFFAOYSA-N	-2	3	316.245	2.500	40	5		DEBBHL