smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(O)cccc3C[C@H]21	ZINC000028949862	563086947	/nfs/dbraw/zinc/08/69/47/563086947.db2.gz	SNEIGEIWPUPYFF-DNVFCKCGSA-N	1	1	450.539	2.684	1	5		JFBFMO
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000026846730	563037114	/nfs/dbraw/zinc/03/71/14/563037114.db2.gz	VSIGMWSIMODNPX-UXWNPHPLSA-N	1	1	489.528	2.794	1	5		JFBFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950368	563086998	/nfs/dbraw/zinc/08/69/98/563086998.db2.gz	JZKDHOALYJMKLS-YOSAUDMPSA-N	1	1	464.566	2.987	1	5		JFBFMO
COc1cccc2c1C[C@@H]1C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@H]1C2	ZINC000028949894	563086929	/nfs/dbraw/zinc/08/69/29/563086929.db2.gz	INULNSAIIZKOQE-SKPFHBQLSA-N	1	1	464.566	2.987	1	5		JFBFMO
CCc1cc2c(nc(SCCC[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)n(N)c2=O)s1	ZINC000026025131	563022068	/nfs/dbraw/zinc/02/20/68/563022068.db2.gz	QBMDPTBIKXTBDX-UHFFFAOYSA-N	1	1	474.612	2.947	1	5		JFBFMO
O=C(CCN1CCOCC1)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCOCC4)cc3nc2c1	ZINC000026495604	563028716	/nfs/dbraw/zinc/02/87/16/563028716.db2.gz	PKCWQSROJQAQMV-UHFFFAOYSA-N	1	1	491.592	2.710	1	5	in-vitro	JFBFMO
COC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12	ZINC000026751406	563035262	/nfs/dbraw/zinc/03/52/62/563035262.db2.gz	DQCXLJGLCKJGIM-OALUTQOASA-N	1	1	499.593	2.762	1	5		JFBFMO
COc1ccc(CC[N@@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2[N+](=O)[O-])cc1OC	ZINC000027997673	563054232	/nfs/dbraw/zinc/05/42/32/563054232.db2.gz	MNWMJUIHZUURJS-UHFFFAOYSA-N	1	1	453.517	2.537	1	5		JFBFMO
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1	ZINC000029126042	563094998	/nfs/dbraw/zinc/09/49/98/563094998.db2.gz	RVJHUKDRTIAIJW-QGZVFWFLSA-N	1	1	450.417	2.734	1	5		JFBFMO
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1	ZINC000029126042	563094999	/nfs/dbraw/zinc/09/49/99/563094999.db2.gz	RVJHUKDRTIAIJW-QGZVFWFLSA-N	1	1	450.417	2.734	1	5		JFBFMO
CC(=O)NC[C@H]1CN(c2ccc(N3CCC[N@H+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000028522372	563066498	/nfs/dbraw/zinc/06/64/98/563066498.db2.gz	OBBYHRJXZPVDSK-SFHVURJKSA-N	1	1	475.477	2.501	1	5		JFBFMO
CC(=O)NC[C@H]1CN(c2ccc(N3CCC[N@@H+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000028522372	563066501	/nfs/dbraw/zinc/06/65/01/563066501.db2.gz	OBBYHRJXZPVDSK-SFHVURJKSA-N	1	1	475.477	2.501	1	5		JFBFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950366	563087038	/nfs/dbraw/zinc/08/70/38/563087038.db2.gz	CFMKYZVCHNZHHU-YOSAUDMPSA-N	1	1	464.566	2.987	1	5		JFBFMO
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cccc([N+](=O)[O-])c1	ZINC000029133516	563097570	/nfs/dbraw/zinc/09/75/70/563097570.db2.gz	NDNMHHFETMBSOL-XGTKUTNFSA-N	1	1	491.544	2.663	1	5		JFBFMO