smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCC	ZINC000027719190	563050116	/nfs/dbraw/zinc/05/01/16/563050116.db2.gz	MPRLGTHUYCMEDQ-SSRRSSPNSA-N	2	2	454.483	4.063	1	5		JIBFLP
C=C1[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC	ZINC000027731296	563050678	/nfs/dbraw/zinc/05/06/78/563050678.db2.gz	HXENAAPIKVNMIC-SSRRSSPNSA-N	2	2	454.483	4.063	1	5		JIBFLP
O=C(NCC[NH+]1CCCCC1)c1ccc2c3c([nH]n2CC[NH+]2CCCCC2)c2ccccc2[nH+]c31	ZINC000026983550	563038629	/nfs/dbraw/zinc/03/86/29/563038629.db2.gz	KVHCRILFYPKXOQ-UHFFFAOYSA-N	3	2	472.637	4.372	1	5		JIBFLP
C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccncc3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1	ZINC000073164242	717134303	/nfs/dbraw/zinc/13/43/03/717134303.db2.gz	FJOACQNMBCLIDI-PCUONRJLSA-N	2	2	464.630	4.014	1	5		JIBFLP
C=C1[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCC	ZINC000027719185	563050136	/nfs/dbraw/zinc/05/01/36/563050136.db2.gz	MPRLGTHUYCMEDQ-VLMSHNLISA-N	2	2	454.483	4.063	1	5		JIBFLP
O=c1c2ccccc2n(C[C@H](O)C[NH+]2CCC([NH+]3CCCCC3)CC2)c2c(Cl)cccc12	ZINC000049816731	563204377	/nfs/dbraw/zinc/20/43/77/563204377.db2.gz	KLZARWZGTAVTKX-HXUWFJFHSA-N	2	2	454.014	4.119	1	5		JIBFLP
C=C1[NH2+]C(=CCn2cc[nH+]c2)C(C(=O)OCC)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC	ZINC000027731289	563050706	/nfs/dbraw/zinc/05/07/06/563050706.db2.gz	HXENAAPIKVNMIC-VLMSHNLISA-N	2	2	454.483	4.063	1	5		JIBFLP
CC[NH+](CC)CCNc1ccc([N+](=O)[O-])c2[nH+]c3ccc(OC)cc3c(NCC[NH+](CC)CC)c12	ZINC000031852782	563108660	/nfs/dbraw/zinc/10/86/60/563108660.db2.gz	XVFFUYLEENFENO-UHFFFAOYSA-N	3	2	482.629	4.234	1	5		JIBFLP
COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC	ZINC000044674961	563172881	/nfs/dbraw/zinc/17/28/81/563172881.db2.gz	XNXUJUXYVTYIGP-IBGZPJMESA-N	2	2	481.556	4.393	1	5	in-vitro	JIBFLP
O=c1c2ccccc2n(C[C@@H](O)C[NH+]2CCC([NH+]3CCCCC3)CC2)c2c(Cl)cccc12	ZINC000049816732	563204383	/nfs/dbraw/zinc/20/43/83/563204383.db2.gz	KLZARWZGTAVTKX-FQEVSTJZSA-N	2	2	454.014	4.119	1	5		JIBFLP
COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC	ZINC000044675807	563172949	/nfs/dbraw/zinc/17/29/49/563172949.db2.gz	XNXUJUXYVTYIGP-LJQANCHMSA-N	2	2	481.556	4.393	1	5	in-vitro	JIBFLP