smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)NCC(=O)Nc2cc(Br)ccc2[N+](=O)[O-])cc1	ZINC000583653000	557240026	/nfs/dbraw/zinc/24/00/26/557240026.db2.gz	RXAMXDULKLOELP-UHFFFAOYSA-N	0	0	428.264	2.583	10	5		IFBERN
CCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC	ZINC000033822389	717122198	/nfs/dbraw/zinc/12/21/98/717122198.db2.gz	YCBVRDMSFWAKDH-INIZCTEOSA-O	0	0	426.467	2.662	10	5		IFBERN
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@+]1(C)[O-]	ZINC000247936198	717164192	/nfs/dbraw/zinc/16/41/92/717164192.db2.gz	HFGDOEGDRDVXPX-YZZKKUAISA-N	0	0	429.425	2.894	10	5		IFBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000616463767	717187742	/nfs/dbraw/zinc/18/77/42/717187742.db2.gz	RNSGHTDZALXMSX-DXPJPUQTSA-O	0	0	438.907	2.995	10	5		IFBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000616463769	717187755	/nfs/dbraw/zinc/18/77/55/717187755.db2.gz	RNSGHTDZALXMSX-YHAMSUFESA-O	0	0	438.907	2.995	10	5		IFBERN
CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1cc(OC(C)=O)c(OC(C)=O)cc1c2=O	ZINC000040403170	563101037	/nfs/dbraw/zinc/10/10/37/563101037.db2.gz	TWKVIVQREBQLIB-UHFFFAOYSA-N	0	0	428.349	2.647	10	5		IFBERN
CC[C@@H](C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000034721359	568734081	/nfs/dbraw/zinc/73/40/81/568734081.db2.gz	GKWZFJNLCJLUDM-QGZVFWFLSA-N	0	0	430.505	2.849	10	5		IFBERN
CS(=O)(=O)c1ccc2c(c1)[C@@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1S2	ZINC000725433408	717188851	/nfs/dbraw/zinc/18/88/51/717188851.db2.gz	ZPQDZQPKFSQQAW-FQEVSTJZSA-N	0	0	449.618	2.743	10	5		IFBERN
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@+]1(C)[O-]	ZINC000575418355	717184184	/nfs/dbraw/zinc/18/41/84/717184184.db2.gz	KSHSNGRPUQQCMP-YZZKKUAISA-N	0	0	430.433	2.786	10	5		IFBERN
COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(O)c4c(=O)c31)O[C@H]1OC=C[C@@]21O	ZINC000013374575	291345171	/nfs/dbraw/zinc/34/51/71/291345171.db2.gz	ICLRNDIRYAEKCT-FYYLOGMGSA-N	0	0	426.421	2.814	10	5		IFBERN
COc1ccc(-c2nn3c(nnc3SCC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1	ZINC000022720519	523249764	/nfs/dbraw/zinc/24/97/64/523249764.db2.gz	SSSHGLVYJAKULY-UHFFFAOYSA-N	0	0	438.425	2.784	10	5		IFBERN
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@+]1(C)[O-]	ZINC000247936195	717164188	/nfs/dbraw/zinc/16/41/88/717164188.db2.gz	HFGDOEGDRDVXPX-IXFSTUDKSA-N	0	0	429.425	2.894	10	5		IFBERN
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@+]1(C)[O-]	ZINC000575418354	717184355	/nfs/dbraw/zinc/18/43/55/717184355.db2.gz	KSHSNGRPUQQCMP-IXFSTUDKSA-N	0	0	430.433	2.786	10	5		IFBERN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)OC(C)=O)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000022047026	522878642	/nfs/dbraw/zinc/87/86/42/522878642.db2.gz	IVTRFZZAHBRCGQ-IBGZPJMESA-N	0	0	446.456	2.888	10	5	in-vitro	IFBERN
COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(O)c4c(=O)c31)O[C@@H]1OC=C[C@]21O	ZINC000013374582	291345186	/nfs/dbraw/zinc/34/51/86/291345186.db2.gz	ICLRNDIRYAEKCT-GMAHTHKFSA-N	0	0	426.421	2.814	10	5		IFBERN
CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn21	ZINC000013641276	562998438	/nfs/dbraw/zinc/99/84/38/562998438.db2.gz	KVEWIDVUDOCYLN-UHFFFAOYSA-N	0	0	438.535	2.674	10	5		IFBERN
COc1cc(CNC(C)=O)ccc1OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000015778827	563018151	/nfs/dbraw/zinc/01/81/51/563018151.db2.gz	MRMOEUNMPNSOMW-UHFFFAOYSA-N	0	0	434.401	2.972	10	5		IFBERN
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCC[N+]1([O-])CCOCC1)C(=O)OC2	ZINC000022064268	521784661	/nfs/dbraw/zinc/78/46/61/521784661.db2.gz	MNDAMCFHWPXNAW-SYZQJQIISA-N	0	0	449.500	2.537	10	5	in-vitro	IFBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000616463766	717187703	/nfs/dbraw/zinc/18/77/03/717187703.db2.gz	RNSGHTDZALXMSX-AKJBCIBTSA-O	0	0	438.907	2.995	10	5		IFBERN
COc1cc(/C=C2\SC(=N)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003977182	569457367	/nfs/dbraw/zinc/45/73/67/569457367.db2.gz	XCFXGKFCUHHNBY-NTEUORMPSA-N	0	0	435.439	2.510	10	5		IFBERN
COc1c(C)c2c(c(O)c1C/C=C(/C)CCC(=O)OCC[N+]1([O-])CCOCC1)C(=O)OC2	ZINC000208701330	717160807	/nfs/dbraw/zinc/16/08/07/717160807.db2.gz	MNDAMCFHWPXNAW-TVPGTPATSA-N	0	0	449.500	2.537	10	5		IFBERN
CCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC	ZINC000033822387	717122176	/nfs/dbraw/zinc/12/21/76/717122176.db2.gz	YCBVRDMSFWAKDH-MRXNPFEDSA-O	0	0	426.467	2.662	10	5		IFBERN
CS(=O)(=O)c1ccc2c(c1)[C@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1S2	ZINC000725433409	717188639	/nfs/dbraw/zinc/18/86/39/717188639.db2.gz	ZPQDZQPKFSQQAW-HXUWFJFHSA-N	0	0	449.618	2.743	10	5		IFBERN
Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc12	ZINC000012545761	525609976	/nfs/dbraw/zinc/60/99/76/525609976.db2.gz	XVPXIAZQYANUPM-UHFFFAOYSA-N	0	0	434.521	2.667	10	5		IFBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000616463768	717187725	/nfs/dbraw/zinc/18/77/25/717187725.db2.gz	RNSGHTDZALXMSX-QMTYFTJSSA-O	0	0	438.907	2.995	10	5		IFBERN
CC(=O)Oc1ccc2c(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3oc2c1OC(C)=O	ZINC000014764604	563014980	/nfs/dbraw/zinc/01/49/80/563014980.db2.gz	GTOUZRBAQUHKJV-UHFFFAOYSA-N	0	0	428.349	2.647	10	5		IFBERN
COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(O)c4c(=O)c31)O[C@@H]1OC=C[C@@]21O	ZINC000013374580	291345194	/nfs/dbraw/zinc/34/51/94/291345194.db2.gz	ICLRNDIRYAEKCT-JTHBVZDNSA-N	0	0	426.421	2.814	10	5		IFBERN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)OC(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000022047021	522878740	/nfs/dbraw/zinc/87/87/40/522878740.db2.gz	IVTRFZZAHBRCGQ-LJQANCHMSA-N	0	0	446.456	2.888	10	5	in-vitro	IFBERN
CC[C@H](C)N(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000034721360	568734073	/nfs/dbraw/zinc/73/40/73/568734073.db2.gz	GKWZFJNLCJLUDM-KRWDZBQOSA-N	0	0	430.505	2.849	10	5		IFBERN
COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(O)c4c(=O)c31)O[C@H]1OC=C[C@]21O	ZINC000013374578	291345157	/nfs/dbraw/zinc/34/51/57/291345157.db2.gz	ICLRNDIRYAEKCT-GGAORHGYSA-N	0	0	426.421	2.814	10	5		IFBERN
CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccncc1	ZINC000013030563	562984286	/nfs/dbraw/zinc/98/42/86/562984286.db2.gz	BTRQDYNOMBIQHH-SZXQPVLSSA-N	0	0	445.479	2.680	10	5		IFBERN