smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(O)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	ZINC000004155291	346593276	/nfs/dbraw/zinc/59/32/76/346593276.db2.gz	IHBIRUKKKZVHQW-LURJTMIESA-N	1	2	216.241	-1.371	50	30	in-vitro	BAEALO
C=C(O)NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000004155299	346593361	/nfs/dbraw/zinc/59/33/61/346593361.db2.gz	IHBIRUKKKZVHQW-ZCFIWIBFSA-N	1	2	216.241	-1.371	50	30		BAEALO
NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N	ZINC000004340269	181322619	/nfs/dbraw/zinc/32/26/19/181322619.db2.gz	XSDQTOBWRPYKKA-UHFFFAOYSA-N	1	2	229.631	-1.292	50	30	fda	BAEALO
C#CCN1CN2C[NH2+]C[C@@]([N+](=O)[O-])(C1)C2	ZINC000019321757	187205993	/nfs/dbraw/zinc/20/59/93/187205993.db2.gz	IBRCZVFSQYLSNM-SECBINFHSA-N	1	2	210.237	-1.229	50	30		BAEALO
N#C[C@@H](N)C(=O)NCC[NH+]1CCOCC1	ZINC000043214542	181055362	/nfs/dbraw/zinc/05/53/62/181055362.db2.gz	VYRMLRBUWCWRPO-MRVPVSSYSA-N	1	2	212.253	-1.714	50	30		BAEALO
N#C[C@H](N)C(=O)NCC[NH+]1CCOCC1	ZINC000043214543	181064817	/nfs/dbraw/zinc/06/48/17/181064817.db2.gz	VYRMLRBUWCWRPO-QMMMGPOBSA-N	1	2	212.253	-1.714	50	30		BAEALO
C#CC[NH+]1CCN(Cc2nc(N)nc(N)n2)CC1	ZINC000089946471	388374599	/nfs/dbraw/zinc/37/45/99/388374599.db2.gz	XJTJJZVCRWKTIU-UHFFFAOYSA-N	1	2	247.306	-1.213	50	30		BAEALO
CON[C@@]1(C(C)=NN)NC(=[NH2+])NN=C1C	ZINC000252642530	364720096	/nfs/dbraw/zinc/72/00/96/364720096.db2.gz	ZMZQWLCBZOEHJR-SSDOTTSWSA-N	1	2	213.245	-1.538	50	30		BAEALO
CON[C@]1(C(C)=NN)NC(=[NH2+])NN=C1C	ZINC000252642531	364720300	/nfs/dbraw/zinc/72/03/00/364720300.db2.gz	ZMZQWLCBZOEHJR-ZETCQYMHSA-N	1	2	213.245	-1.538	50	30		BAEALO
C#CCN1CCO[C@@H](C[N@H+](C)CC(N)=O)C1	ZINC000253398559	388589788	/nfs/dbraw/zinc/58/97/88/388589788.db2.gz	ZOUXPCNRVMOSNO-JTQLQIEISA-N	1	2	225.292	-1.263	50	30		BAEALO
C#CCN1CCO[C@@H](C[N@@H+](C)CC(N)=O)C1	ZINC000253398559	388589782	/nfs/dbraw/zinc/58/97/82/388589782.db2.gz	ZOUXPCNRVMOSNO-JTQLQIEISA-N	1	2	225.292	-1.263	50	30		BAEALO
C#CCN1CCO[C@H](C[N@H+](C)CC(N)=O)C1	ZINC000253398572	166172071	/nfs/dbraw/zinc/17/20/71/166172071.db2.gz	ZOUXPCNRVMOSNO-SNVBAGLBSA-N	1	2	225.292	-1.263	50	30		BAEALO
C#CCN1CCO[C@H](C[N@@H+](C)CC(N)=O)C1	ZINC000253398572	166172068	/nfs/dbraw/zinc/17/20/68/166172068.db2.gz	ZOUXPCNRVMOSNO-SNVBAGLBSA-N	1	2	225.292	-1.263	50	30		BAEALO