smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000022064689	519701522	/nfs/dbraw/zinc/70/15/22/519701522.db2.gz	JUHIIFBVHGQNAI-CWQOZTLDSA-N	0	0	426.378	0.059	10	5		ICBERN
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031495147	717119857	/nfs/dbraw/zinc/11/98/57/717119857.db2.gz	OAIGZXXQYIJBLR-WJJPVSRMSA-O	0	0	432.493	0.761	10	5	world	ICBERN
CC(=O)O[C@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044170298	557365263	/nfs/dbraw/zinc/36/52/63/557365263.db2.gz	NXFUGQMYDWVNCD-DISONHOPSA-N	0	0	427.362	0.486	10	5	in-vitro	ICBERN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000044170451	557373111	/nfs/dbraw/zinc/37/31/11/557373111.db2.gz	OIIXOWIQJYONGM-UYTYNIKBSA-N	0	0	427.362	0.486	10	5	in-vitro	ICBERN
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000044963912	557541446	/nfs/dbraw/zinc/54/14/46/557541446.db2.gz	JUHIIFBVHGQNAI-DUQPFJRNSA-N	0	0	426.378	0.059	10	5	in-vitro	ICBERN
CC(=O)O[C@@H]1[C@@H](CO)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077311839	569293548	/nfs/dbraw/zinc/29/35/48/569293548.db2.gz	XIQABBCQOWAXRN-SFFUCWETSA-N	0	0	427.362	0.486	10	5	in-vitro	ICBERN
CC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1-c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(C)=O	ZINC000103616037	557440046	/nfs/dbraw/zinc/44/00/46/557440046.db2.gz	IPCBIWZEXYLENL-UHFFFAOYSA-N	0	0	426.258	0.557	10	5		ICBERN
CC(=O)O[C@H]1[C@H](OC(C)=O)O[C@@H]2CO[C@H](c3ccc([N+](=O)[O-])o3)O[C@@H]2[C@@H]1OC(C)=O	ZINC000204099525	568821244	/nfs/dbraw/zinc/82/12/44/568821244.db2.gz	ZLNCLDDSENNUFD-SYHNYVLZSA-N	0	0	429.334	0.753	10	5	biogenic	ICBERN
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)O[C@@H]2CO[C@H](c3ccc([N+](=O)[O-])o3)O[C@@H]21	ZINC000242750324	569462144	/nfs/dbraw/zinc/46/21/44/569462144.db2.gz	ZLNCLDDSENNUFD-JGRLHWRLSA-N	0	0	429.334	0.753	10	5	biogenic	ICBERN
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2O[C@@H](c3ccc([N+](=O)[O-])o3)OC[C@H]2O[C@H]1OC(C)=O	ZINC000242750325	569462137	/nfs/dbraw/zinc/46/21/37/569462137.db2.gz	ZLNCLDDSENNUFD-JRIGQVHBSA-N	0	0	429.334	0.753	10	5	biogenic	ICBERN
CC(=O)O[C@@H]1O[C@@H]2CO[C@H](c3ccc([N+](=O)[O-])o3)O[C@@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000242750326	519757474	/nfs/dbraw/zinc/75/74/74/519757474.db2.gz	ZLNCLDDSENNUFD-ORAJLSJDSA-N	0	0	429.334	0.753	10	5	biogenic	ICBERN
C/C=C(\C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@@H]12	ZINC000256069915	717175406	/nfs/dbraw/zinc/17/54/06/717175406.db2.gz	AABILZKQMVKFHP-HHMSWBNPSA-N	0	0	427.494	0.971	10	5		ICBERN
C/C=C(\C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@@H]12	ZINC000256069916	717175458	/nfs/dbraw/zinc/17/54/58/717175458.db2.gz	AABILZKQMVKFHP-MMDISEQMSA-N	0	0	427.494	0.971	10	5		ICBERN
C/C=C(\C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12	ZINC000256069917	717175347	/nfs/dbraw/zinc/17/53/47/717175347.db2.gz	AABILZKQMVKFHP-RDGJJSIUSA-N	0	0	427.494	0.971	10	5		ICBERN
C/C=C(\C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	ZINC000256069918	717175388	/nfs/dbraw/zinc/17/53/88/717175388.db2.gz	AABILZKQMVKFHP-UYGGNSGSSA-N	0	0	427.494	0.971	10	5		ICBERN
C[C@](OCC[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccn1	ZINC000504301545	717183491	/nfs/dbraw/zinc/18/34/91/717183491.db2.gz	WWKJPSSUVBOOLN-CTAFWJRSSA-O	0	0	447.508	0.330	10	5		ICBERN
C[C@](OCC[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccn1	ZINC000504301546	717183417	/nfs/dbraw/zinc/18/34/17/717183417.db2.gz	WWKJPSSUVBOOLN-FSUSFNIDSA-O	0	0	447.508	0.330	10	5		ICBERN
C[C@](OCC[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccn1	ZINC000504301547	717183281	/nfs/dbraw/zinc/18/32/81/717183281.db2.gz	WWKJPSSUVBOOLN-OCDHKPLMSA-O	0	0	447.508	0.330	10	5		ICBERN
C[C@](OCC[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccn1	ZINC000504301548	717183513	/nfs/dbraw/zinc/18/35/13/717183513.db2.gz	WWKJPSSUVBOOLN-UVPVTUNBSA-O	0	0	447.508	0.330	10	5		ICBERN
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000604970622	717185381	/nfs/dbraw/zinc/18/53/81/717185381.db2.gz	OAIGZXXQYIJBLR-BZEYQNPTSA-O	0	0	432.493	0.761	10	5		ICBERN
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000604970623	717185637	/nfs/dbraw/zinc/18/56/37/717185637.db2.gz	OAIGZXXQYIJBLR-MJCUUPPCSA-O	0	0	432.493	0.761	10	5		ICBERN
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000604970624	717185666	/nfs/dbraw/zinc/18/56/66/717185666.db2.gz	OAIGZXXQYIJBLR-YOWRRBNZSA-O	0	0	432.493	0.761	10	5		ICBERN