smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(/C(N)=[NH+]/O)CC1	ZINC000013436228	562962420	/nfs/dbraw/zinc/96/24/20/562962420.db2.gz	HXMWDYDZLGDEEK-MOPGFXCFSA-N	1	1	494.618	-0.330	1	30		JBEFMO
NC(=[NH2+])NCCCNCC(=O)N(CC(=O)N(CC(N)=O)Cc1ccccc1)Cc1ccccc1	ZINC000013489138	562968478	/nfs/dbraw/zinc/96/84/78/562968478.db2.gz	CPLYQQUDNVOLLE-UHFFFAOYSA-N	1	1	467.574	-0.218	1	30		JBEFMO
N/C(=[NH+]\O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1	ZINC000015627006	563011549	/nfs/dbraw/zinc/01/15/49/563011549.db2.gz	DHTSUHWLPAEEQB-OALUTQOASA-N	1	1	492.602	-0.276	1	30	in-vivo	JBEFMO
NS(=O)(=O)c1ccc(CCNC(=S)NNCCCN2CCN(CCC[NH3+])CC2)cc1	ZINC000028332039	563059633	/nfs/dbraw/zinc/05/96/33/563059633.db2.gz	GMADAIONXCOQMH-UHFFFAOYSA-N	1	1	457.670	-0.387	1	30	in-vivo	JBEFMO
COC(=O)N1c2c(ccc(OC)c2O)[C@@]23CC[N@H+]4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000029042209	563091857	/nfs/dbraw/zinc/09/18/57/563091857.db2.gz	GXDHEFQHGXMJAL-JXFMMCSMSA-N	1	1	488.493	-0.122	1	30		JBEFMO
COC(=O)N1c2c(cccc2O)[C@@]23CC[N@H+]4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000029042213	563091878	/nfs/dbraw/zinc/09/18/78/563091878.db2.gz	SNYWZYAYAZZSTH-XOVVLEAVSA-N	1	1	458.467	-0.131	1	30		JBEFMO
COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CC[N@H+]4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000029042215	563091863	/nfs/dbraw/zinc/09/18/63/563091863.db2.gz	QWMLWRHZSYYKIR-JXFMMCSMSA-N	1	1	486.477	-0.108	1	30		JBEFMO
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000038337058	563133973	/nfs/dbraw/zinc/13/39/73/563133973.db2.gz	ULOYBKRRQJKCRZ-MRXNPFEDSA-N	1	1	481.604	-0.662	1	30		JBEFMO
C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCC[N@@H+]3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1	ZINC000045337622	563190629	/nfs/dbraw/zinc/19/06/29/563190629.db2.gz	ISWDTKRAKJESLP-PEISPCAHSA-N	1	1	482.533	-0.191	1	30	in-vivo	JBEFMO