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)Nc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1	ZINC000009562880	519708934	/nfs/dbraw/zinc/70/89/34/519708934.db2.gz	QKYGWQMIXYDLSD-YDZHTSKRSA-N	-2	0	497.489	3.498	10	30		JGEERL
C=CCSC(=S)[N-]N(C)c1cc(C)nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)n1	ZINC000020353404	555781159	/nfs/dbraw/zinc/78/11/59/555781159.db2.gz	SAZMXHMGZQSHFZ-UHFFFAOYSA-N	-2	0	487.032	3.298	10	30		JGEERL
CC1=C2[C@@H](C[C@H]1c1ccoc1)O[C@@H]1[C@H](O)[C@H]3[C@](C)(C(=O)[O-])C=CC(=O)[C@]3(C)[C@@H](CC(=O)[O-])[C@]21C	ZINC000077311553	520850675	/nfs/dbraw/zinc/85/06/75/520850675.db2.gz	HJTQADUXZXDMJC-RSARTRMLSA-N	-2	0	470.518	3.175	10	30	in-vitro	JGEERL
COC(=O)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1	ZINC000009335159	521936276	/nfs/dbraw/zinc/93/62/76/521936276.db2.gz	DGLCMLDWXOZDEA-YDZHTSKRSA-N	-2	0	498.473	3.326	10	30		JGEERL
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1O	ZINC000009714805	523447042	/nfs/dbraw/zinc/44/70/42/523447042.db2.gz	DKPSDWWBGOEGQI-WSDLNYQXSA-N	-2	0	486.462	3.254	10	30		JGEERL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(O)c2)c([N+](=O)[O-])c1	ZINC000009140167	526397631	/nfs/dbraw/zinc/39/76/31/526397631.db2.gz	BMRYCJWCRFZAOH-CIAFOILYSA-N	-2	0	456.436	3.245	10	30		JGEERL
N#Cc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000009716582	526585227	/nfs/dbraw/zinc/58/52/27/526585227.db2.gz	MNJZVVCUGYRXMM-YDZHTSKRSA-N	-2	0	465.447	3.411	10	30		JGEERL
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000009140164	562955650	/nfs/dbraw/zinc/95/56/50/562955650.db2.gz	LZJWACDYXIPMKB-WSDLNYQXSA-N	-2	0	486.462	3.254	10	30		JGEERL