smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2nc(NCc3ccco3)n(C[C@H](O)Cc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008892059	556230672	/nfs/dbraw/zinc/23/06/72/556230672.db2.gz	LWVPRCHKNAQPDI-CQSZACIVSA-N	0	0	440.416	1.140	10	5		IDBERN
Cn1c2nc(NCc3ccco3)n(C[C@@H](O)Cc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008892060	556230616	/nfs/dbraw/zinc/23/06/16/556230616.db2.gz	LWVPRCHKNAQPDI-AWEZNQCLSA-N	0	0	440.416	1.140	10	5		IDBERN
O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC3CC3)[C@@H]2C1)N1CCCC1	ZINC000035870185	526785394	/nfs/dbraw/zinc/78/53/94/526785394.db2.gz	BXXCDXMOLMERGJ-FPOVZHCZSA-N	0	0	441.532	1.406	10	5		IDBERN
O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC3CC3)[C@@H]2C1)N1CCCC1	ZINC000035870186	526785438	/nfs/dbraw/zinc/78/54/38/526785438.db2.gz	BXXCDXMOLMERGJ-CTNGQTDRSA-N	0	0	441.532	1.406	10	5		IDBERN
CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]	ZINC000024685135	563027322	/nfs/dbraw/zinc/02/73/22/563027322.db2.gz	JBUZLDYSYQBABM-UHFFFAOYSA-N	0	0	447.517	1.288	10	5		IDBERN
O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC3CC3)[C@H]2C1)N1CCCC1	ZINC000035870183	526785191	/nfs/dbraw/zinc/78/51/91/526785191.db2.gz	BXXCDXMOLMERGJ-PZJWPPBQSA-N	0	0	441.532	1.406	10	5		IDBERN
O=C(COc1ccc([N+](=O)[O-])cc1)NCCCNC(=O)COc1ccc([N+](=O)[O-])cc1	ZINC000012403389	526966974	/nfs/dbraw/zinc/96/69/74/526966974.db2.gz	CYUKCNZBDIRMAO-UHFFFAOYSA-N	0	0	432.389	1.583	10	5		IDBERN
CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000036410159	569104830	/nfs/dbraw/zinc/10/48/30/569104830.db2.gz	VEGMOSQBSHTMJS-OWQNAKTJSA-N	0	0	430.413	1.678	10	5	in-vitro	IDBERN
CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000036410160	569104841	/nfs/dbraw/zinc/10/48/41/569104841.db2.gz	VEGMOSQBSHTMJS-UCGFNCKJSA-N	0	0	430.413	1.678	10	5	in-vitro	IDBERN
O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC3CC3)[C@H]2C1)N1CCCC1	ZINC000035870184	526785924	/nfs/dbraw/zinc/78/59/24/526785924.db2.gz	BXXCDXMOLMERGJ-TZIWHRDSSA-N	0	0	441.532	1.406	10	5		IDBERN
COCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000035753534	523657428	/nfs/dbraw/zinc/65/74/28/523657428.db2.gz	HYSLRDDAYBFHBQ-UHFFFAOYSA-N	0	0	432.842	1.820	10	5		IDBERN