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)OCCN(CCOS(C)(=O)=O)c1ccc(C=[NH+]Nc2[nH]cnc3ncnc2-3)cc1	ZINC000001684923	553982385	/nfs/dbraw/zinc/98/23/85/553982385.db2.gz	VIOLWSFVSWPFLO-FOKLQQMPSA-N	1	2	497.559	-0.020	40	30		JBEBLO
COc1cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCC[NH+]2CCOCC2)C[C@@H](O)[C@@H]3O)cc(OC)c1	ZINC000020504131	522014047	/nfs/dbraw/zinc/01/40/47/522014047.db2.gz	CBNGROLMQUASSE-LJDSDSDDSA-N	1	2	480.587	-0.045	40	30	biogenic,in-vitro	JBEBLO
C[NH+](C)[C@@H]1CC[C@H](O)[C@@H]2C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]3C[C@H]12	ZINC000071404940	569697031	/nfs/dbraw/zinc/69/70/31/569697031.db2.gz	YAZXSROFAUMUSJ-FJKJMOFZSA-N	1	2	463.531	-0.734	40	30		JBEBLO
C[NH+](C)[C@@H]1CC[C@H](O)[C@@H]2C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]3C[C@@H]12	ZINC000071404942	569697015	/nfs/dbraw/zinc/69/70/15/569697015.db2.gz	YAZXSROFAUMUSJ-UDTITWAZSA-N	1	2	463.531	-0.734	40	30		JBEBLO
C[NH+](C)[C@H]1CC[C@H](O)[C@@H]2C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]3C[C@@H]21	ZINC000071404945	569697081	/nfs/dbraw/zinc/69/70/81/569697081.db2.gz	YAZXSROFAUMUSJ-PWMLJGDZSA-N	1	2	463.531	-0.734	40	30		JBEBLO
C[NH+](C)[C@H]1CC[C@H](O)[C@@H]2C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]3C[C@H]21	ZINC000071404946	569697072	/nfs/dbraw/zinc/69/70/72/569697072.db2.gz	YAZXSROFAUMUSJ-TZVNLHSUSA-N	1	2	463.531	-0.734	40	30		JBEBLO
N#Cc1ccc(C[NH+]2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@@H]2C[C@@H](O)CN23)cc1	ZINC000225393429	560043821	/nfs/dbraw/zinc/04/38/21/560043821.db2.gz	NMVDNKIMXQWGAO-UXHICEINSA-N	1	2	451.527	-0.071	40	30	biogenic,in-vitro	JBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000257346773	570151978	/nfs/dbraw/zinc/15/19/78/570151978.db2.gz	HTVGVXNFAHFXCZ-GEFRFEESSA-N	1	2	486.489	-0.992	40	30		JBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346774	570151975	/nfs/dbraw/zinc/15/19/75/570151975.db2.gz	HTVGVXNFAHFXCZ-KMQJRBPMSA-N	1	2	486.489	-0.992	40	30		JBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346775	570151961	/nfs/dbraw/zinc/15/19/61/570151961.db2.gz	HTVGVXNFAHFXCZ-NZAUDGAVSA-N	1	2	486.489	-0.992	40	30		JBEBLO
C[NH+](C)[C@@H]1CC[C@H](O)[C@H]2C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]3C[C@@H]12	ZINC000263583749	570170715	/nfs/dbraw/zinc/17/07/15/570170715.db2.gz	YAZXSROFAUMUSJ-KMYNAGTASA-N	1	2	463.531	-0.734	40	30		JBEBLO
C[NH+](C)[C@@H]1CC[C@H](O)[C@H]2C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]3C[C@H]12	ZINC000263583750	570170696	/nfs/dbraw/zinc/17/06/96/570170696.db2.gz	YAZXSROFAUMUSJ-VGQTVALZSA-N	1	2	463.531	-0.734	40	30		JBEBLO