smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c21	ZINC000020105619	553689734	/nfs/dbraw/zinc/68/97/34/553689734.db2.gz	SRBLIQCJKIXTRP-UHFFFAOYSA-N	0	0	509.382	2.777	10	5		KFBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OC	ZINC000020609314	553678188	/nfs/dbraw/zinc/67/81/88/553678188.db2.gz	UNWQNSXSWOELSH-CNSVBDKNSA-N	0	0	509.540	2.724	10	5		KFBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccc(OC)c1OC	ZINC000020609315	553678176	/nfs/dbraw/zinc/67/81/76/553678176.db2.gz	UNWQNSXSWOELSH-FNGUVFISSA-N	0	0	509.540	2.724	10	5		KFBERN
COc1cc(-c2nc3ccccc3c(=O)n2NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(OC)c1OC	ZINC000027527815	553830981	/nfs/dbraw/zinc/83/09/81/553830981.db2.gz	ZTIDDAPAJMRFLE-UHFFFAOYSA-N	0	0	508.491	2.581	10	5		KFBERN
COc1cccc2c3c4c(cc5c3c(c(Nc3ncnc6c3ncn6[C@H]3C[C@H](O)[C@@H](CO)O3)c12)NC5=O)OCO4	ZINC000066066361	554527648	/nfs/dbraw/zinc/52/76/48/554527648.db2.gz	XHHBEDPFSNICRL-IAOVAPTHSA-N	0	0	542.508	2.820	10	5	biogenic	KFBERN
CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000077311737	553663025	/nfs/dbraw/zinc/66/30/25/553663025.db2.gz	PGMLFNAQJLVCQA-JWJHGQTKSA-N	0	0	550.520	2.647	10	5	in-vitro	KFBERN
CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000100053096	554195163	/nfs/dbraw/zinc/19/51/63/554195163.db2.gz	PGMLFNAQJLVCQA-ZJNQJMOLSA-N	0	0	550.520	2.647	10	5		KFBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccc(OC)c1OC	ZINC000103532292	555432518	/nfs/dbraw/zinc/43/25/18/555432518.db2.gz	ZNAKRIJXVFOUNH-VVOOWDFBSA-N	0	0	569.592	2.741	10	5		KFBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccc(OC)c1OC	ZINC000103532295	555432591	/nfs/dbraw/zinc/43/25/91/555432591.db2.gz	ZNAKRIJXVFOUNH-JUTHHCEFSA-N	0	0	569.592	2.741	10	5		KFBERN
CCOC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@@H](c1cccc([N+](=O)[O-])c1)SC=2C(=O)OCC	ZINC000103977537	571370724	/nfs/dbraw/zinc/37/07/24/571370724.db2.gz	XIZLEBJEJDJBBF-YGYUYSJASA-N	0	0	566.548	2.692	10	5		KFBERN
CCOC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@H](c1cccc([N+](=O)[O-])c1)SC=2C(=O)OCC	ZINC000103977542	571370771	/nfs/dbraw/zinc/37/07/71/571370771.db2.gz	XIZLEBJEJDJBBF-JMOSNPTESA-N	0	0	566.548	2.692	10	5		KFBERN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCC[N+](C)(CCCS(=O)(=O)[O-])C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000105454070	717147573	/nfs/dbraw/zinc/14/75/73/717147573.db2.gz	VEEAITJZMHSWFI-ZORXERLGSA-O	0	0	566.653	2.823	10	5		KFBERN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCC[N+](C)(CCCS(=O)(=O)[O-])C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000105454073	717147635	/nfs/dbraw/zinc/14/76/35/717147635.db2.gz	VEEAITJZMHSWFI-HFCNIHPUSA-O	0	0	566.653	2.823	10	5		KFBERN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCC[N+](C)(CCCS(=O)(=O)[O-])C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000105454076	717147710	/nfs/dbraw/zinc/14/77/10/717147710.db2.gz	VEEAITJZMHSWFI-BJBKFIPRSA-O	0	0	566.653	2.823	10	5		KFBERN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCC[N+](C)(CCCS(=O)(=O)[O-])C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000105454080	717147625	/nfs/dbraw/zinc/14/76/25/717147625.db2.gz	VEEAITJZMHSWFI-NSEAAVTDSA-O	0	0	566.653	2.823	10	5		KFBERN
O=C([O-])[C@@H]1O[C@H]([N+]2(C/C=C/c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000605693402	717185343	/nfs/dbraw/zinc/18/53/43/717185343.db2.gz	CGNAENKQSPCLPB-IEODNUKCSA-O	0	0	545.656	2.514	10	5		KFBERN
O=C([O-])[C@@H]1O[C@H]([N+]2(C/C=C/c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H](O)[C@H](O)[C@H]1O	ZINC000605693403	717185492	/nfs/dbraw/zinc/18/54/92/717185492.db2.gz	CGNAENKQSPCLPB-QPMIQJAISA-O	0	0	545.656	2.514	10	5		KFBERN
O=C([O-])[C@@H]1O[C@H]([N+]2(C/C=C/c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000605693404	717185544	/nfs/dbraw/zinc/18/55/44/717185544.db2.gz	CGNAENKQSPCLPB-YTRSGRSQSA-O	0	0	545.656	2.514	10	5		KFBERN
O=C([O-])[C@@H]1O[C@H]([N+]2(C/C=C/c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000605693405	717185328	/nfs/dbraw/zinc/18/53/28/717185328.db2.gz	CGNAENKQSPCLPB-ZNUSYMRESA-O	0	0	545.656	2.514	10	5		KFBERN