smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(N[C@@H](CS(=O)(=O)Cc2ccc(F)cc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805527	526379859	/nfs/dbraw/zinc/37/98/59/526379859.db2.gz	AVFPLEGYXMIJMV-AWEZNQCLSA-N	-2	0	426.378	1.912	50	5		IDBARL
O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1[O-]	ZINC000033354231	557127410	/nfs/dbraw/zinc/12/74/10/557127410.db2.gz	NYUQRXIIWRWVSM-UHFFFAOYSA-N	-2	0	430.263	1.563	50	5		IDBARL
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCC(=O)[O-]	ZINC000009171546	569294078	/nfs/dbraw/zinc/29/40/78/569294078.db2.gz	YIGAIWYPNZEBRQ-NSCUHMNNSA-N	-2	0	442.178	1.376	50	5		IDBARL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)N1CCOCC1	ZINC000009295546	569520379	/nfs/dbraw/zinc/52/03/79/569520379.db2.gz	VLBUTXDEDNDDGR-GQCTYLIASA-N	-2	0	446.416	1.190	50	5		IDBARL
O=C([O-])[C@H]1CCCN1c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1[N+](=O)[O-]	ZINC000008857437	569291581	/nfs/dbraw/zinc/29/15/81/569291581.db2.gz	TUGJYMVTVLKNPH-CQSZACIVSA-N	-2	0	427.435	1.134	50	5		IDBARL
O=C([O-])C1CCN(c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[N+](=O)[O-])CC1	ZINC000008855468	132296168	/nfs/dbraw/zinc/29/61/68/132296168.db2.gz	AJUVQRROUJUTNM-UHFFFAOYSA-N	-2	0	441.462	1.381	50	5		IDBARL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000006089035	568821792	/nfs/dbraw/zinc/82/17/92/568821792.db2.gz	QKDJIWFOEATBPK-UHFFFAOYSA-N	-2	0	435.443	1.986	50	5		IDBARL
O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000001669766	568877445	/nfs/dbraw/zinc/87/74/45/568877445.db2.gz	HIWGPUSFNWIYHO-UHFFFAOYSA-N	-2	0	432.388	1.782	50	5		IDBARL
O=C([O-])c1ccc(N[C@H](CS(=O)(=O)Cc2ccc(F)cc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805523	526379473	/nfs/dbraw/zinc/37/94/73/526379473.db2.gz	AVFPLEGYXMIJMV-CQSZACIVSA-N	-2	0	426.378	1.912	50	5		IDBARL
O=C([O-])c1cc2ncc(-c3n[nH]c(-c4cnc5cc(C(=O)[O-])nn5c4)c3[N+](=O)[O-])cn2n1	ZINC000004343609	556405120	/nfs/dbraw/zinc/40/51/20/556405120.db2.gz	IIEGMAYUNUQEQP-UHFFFAOYSA-N	-2	0	435.316	1.134	50	5		IDBARL
O=C1c2cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)[O-])cc2[N+](=O)[O-]	ZINC000004178942	569460653	/nfs/dbraw/zinc/46/06/53/569460653.db2.gz	GKFYPGRKDMWYNR-UHFFFAOYSA-N	-2	0	430.328	1.208	50	5		IDBARL
O=C([O-])c1ccc(N[C@H](CS(=O)(=O)Cc2ccccc2F)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020677350	526379608	/nfs/dbraw/zinc/37/96/08/526379608.db2.gz	YICOFKLWOVCIAL-CQSZACIVSA-N	-2	0	426.378	1.912	50	5		IDBARL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)N1CCCC1	ZINC000016688904	520620970	/nfs/dbraw/zinc/62/09/70/520620970.db2.gz	HESCEDCXXDIULS-SOFGYWHQSA-N	-2	0	430.417	1.954	50	5		IDBARL
O=C([O-])c1ccc(N[C@@H](CS(=O)(=O)Cc2ccccc2F)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020677355	526379773	/nfs/dbraw/zinc/37/97/73/526379773.db2.gz	YICOFKLWOVCIAL-AWEZNQCLSA-N	-2	0	426.378	1.912	50	5		IDBARL
O=C([O-])[C@@H]1CCCN1c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1[N+](=O)[O-]	ZINC000008857438	569291532	/nfs/dbraw/zinc/29/15/32/569291532.db2.gz	TUGJYMVTVLKNPH-AWEZNQCLSA-N	-2	0	427.435	1.134	50	5		IDBARL
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000002749179	569419922	/nfs/dbraw/zinc/41/99/22/569419922.db2.gz	SQJJWHIEDQQDBR-UHFFFAOYSA-N	-2	0	435.443	1.986	50	5		IDBARL