smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc([O-])c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1	ZINC000013800352	562993996	/nfs/dbraw/zinc/99/39/96/562993996.db2.gz	UPZCVHMIYOGCHJ-AWEZNQCLSA-N	0	1	461.525	1.472	1	10		JDCFMN
Nc1nc2c(cnn2CCN2CCN(c3ccc(OCCO)cc3)CC2)c2nc(-c3ccco3)nn21	ZINC000028891925	563085165	/nfs/dbraw/zinc/08/51/65/563085165.db2.gz	MDXHGHFPTDKASR-UHFFFAOYSA-N	0	1	489.540	1.510	1	10		JDCFMN
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4[O-])C3=O)cc2c1	ZINC000003985467	562931508	/nfs/dbraw/zinc/93/15/08/562931508.db2.gz	WYPLWOJSDQFHPG-FQEVSTJZSA-N	0	1	468.535	1.917	1	10		JDCFMN
C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O	ZINC000085592678	560065629	/nfs/dbraw/zinc/06/56/29/560065629.db2.gz	ZPYBDTXNNRYXCL-LQHFHHBXSA-N	0	1	466.490	1.418	1	10	biogenic,in-vitro	JDCFMN
CC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000040891561	563153013	/nfs/dbraw/zinc/15/30/13/563153013.db2.gz	BVQLNZPNPFMKJF-HHHXNRCGSA-N	0	1	487.560	1.565	1	10		JDCFMN
NC(=[NH2+])c1ccc([O-])c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1	ZINC000003950795	562930754	/nfs/dbraw/zinc/93/07/54/562930754.db2.gz	MKXLWSHXRLAPHM-INIZCTEOSA-N	0	1	471.564	1.879	1	10		JDCFMN
COc1ccc(N2CCN(CCCNC(=O)[C@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1	ZINC000006578051	562937944	/nfs/dbraw/zinc/93/79/44/562937944.db2.gz	LCNIAVSNLNTAEV-IBGZPJMESA-N	0	1	490.630	1.148	3	10	aggregator	JDCFMN
COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1	ZINC000006578050	562937966	/nfs/dbraw/zinc/93/79/66/562937966.db2.gz	LCNIAVSNLNTAEV-LJQANCHMSA-N	0	1	490.630	1.148	3	10	aggregator	JDCFMN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc([O-])c(C[NH2+]CCN(C)C)c2cc1C3	ZINC000022933900	563018688	/nfs/dbraw/zinc/01/86/88/563018688.db2.gz	SWVSYSYMEINUKK-VWLOTQADSA-N	0	1	464.522	1.436	1	10		JDCFMN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CCNCC2)c1=O	ZINC000045287232	563184220	/nfs/dbraw/zinc/18/42/20/563184220.db2.gz	OSWDEXOTYFSVPF-UHFFFAOYSA-N	0	1	481.557	1.132	1	10		JDCFMN
COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4[O-])C3=O)cc2c1	ZINC000001902825	562924083	/nfs/dbraw/zinc/92/40/83/562924083.db2.gz	WYPLWOJSDQFHPG-HXUWFJFHSA-N	0	1	468.535	1.917	1	10		JDCFMN