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(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(O)=C1SC(=S)NC1=O	ZINC000106335989	530847558	/nfs/dbraw/zinc/84/75/58/530847558.db2.gz	LREPBWOOTXWARQ-MRVPVSSYSA-N	0	1	382.404	1.229	10	10		GDCEMN
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C([O-])=C[N+]#N	ZINC000141167607	570792027	/nfs/dbraw/zinc/79/20/27/570792027.db2.gz	QMPATRQNERZOMF-CRAIPNDOSA-N	0	1	394.431	1.899	10	10		GDCEMN
Oc1c(Br)cccc1CN1CCN(c2ccc3nncn3n2)CC1	ZINC000120492653	644671234	/nfs/dbraw/zinc/67/12/34/644671234.db2.gz	XUFLNYWXFBVUPL-UHFFFAOYSA-N	0	1	389.257	1.915	10	10		GDCEMN
COc1cccc2c1C(=O)c1c(O)c3c(O)cc(C(=O)CO)cc3c(O)c1C2=O	ZINC000044136135	570864691	/nfs/dbraw/zinc/86/46/91/570864691.db2.gz	YJPOUVOFIJXPMM-UHFFFAOYSA-N	0	1	394.335	1.916	10	10	in-vitro	GDCEMN
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(O)=C1SC(=S)NC1=O	ZINC000106335992	530847679	/nfs/dbraw/zinc/84/76/79/530847679.db2.gz	LREPBWOOTXWARQ-QMMMGPOBSA-N	0	1	382.404	1.229	10	10		GDCEMN
O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1[O-]	ZINC000180744065	530770918	/nfs/dbraw/zinc/77/09/18/530770918.db2.gz	PMTITVNOSBKBAN-ZDUSSCGKSA-N	0	1	389.861	1.954	10	10		GDCEMN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1[O-]	ZINC000180744065	530770920	/nfs/dbraw/zinc/77/09/20/530770920.db2.gz	PMTITVNOSBKBAN-ZDUSSCGKSA-N	0	1	389.861	1.954	10	10		GDCEMN
CC(=O)CC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1O	ZINC000005159667	560200977	/nfs/dbraw/zinc/20/09/77/560200977.db2.gz	JGXCLZAVTLWCBF-LXGOIASLSA-N	0	1	384.340	1.742	10	10	in-vitro	GDCEMN
O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1[O-]	ZINC000180744086	530770432	/nfs/dbraw/zinc/77/04/32/530770432.db2.gz	PMTITVNOSBKBAN-CYBMUJFWSA-N	0	1	389.861	1.954	10	10		GDCEMN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1[O-]	ZINC000180744086	530770436	/nfs/dbraw/zinc/77/04/36/530770436.db2.gz	PMTITVNOSBKBAN-CYBMUJFWSA-N	0	1	389.861	1.954	10	10		GDCEMN