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)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000004095673	568758518	/nfs/dbraw/zinc/75/85/18/568758518.db2.gz	GDBQQVLCIARPGH-YESZJQIVSA-N	1	0	426.562	0.015	40	30	in-vivo	ICEBRO
CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000004556707	568904359	/nfs/dbraw/zinc/90/43/59/568904359.db2.gz	BFUKWVVFVGUARP-ULQDDVLXSA-N	1	0	440.589	0.405	40	30		ICEBRO
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+]	ZINC000013683122	519686022	/nfs/dbraw/zinc/68/60/22/519686022.db2.gz	GDBQQVLCIARPGH-IKGGRYGDSA-N	1	0	426.562	0.015	40	30	in-vivo	ICEBRO
C=CCNC(=S)NCC[NH2+]CCN(CCNC(=S)NCC=C)C(=S)NCC=C	ZINC000016138387	568829330	/nfs/dbraw/zinc/82/93/30/568829330.db2.gz	VHNMKBUEVGEQLP-UHFFFAOYSA-N	1	0	443.712	0.239	40	30		ICEBRO
C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)CC1	ZINC000059489991	557826150	/nfs/dbraw/zinc/82/61/50/557826150.db2.gz	MBLMNGNAQDFIQC-UHFFFAOYSA-N	1	0	440.526	0.387	40	30		ICEBRO
COCC[N@@H+]1C[C@@H]2C(=O)N(C)C3(CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)[C@@H]2C1	ZINC000096143548	569385843	/nfs/dbraw/zinc/38/58/43/569385843.db2.gz	FFLZBDYBQPZSFO-RBUKOAKNSA-N	1	0	432.546	0.748	40	30		ICEBRO