smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-]	ZINC000013369659	560215200	/nfs/dbraw/zinc/21/52/00/560215200.db2.gz	MQQOZPYNKMAOLT-YESZJQIVSA-N	0	3	422.482	-0.894	1	0	in-vitro	HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-]	ZINC000013369663	560215241	/nfs/dbraw/zinc/21/52/41/560215241.db2.gz	MQQOZPYNKMAOLT-GVDBMIGSSA-N	0	3	422.482	-0.894	1	0	in-vitro	HBAFHN
[NH3+]CCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-]	ZINC000013369667	560215237	/nfs/dbraw/zinc/21/52/37/560215237.db2.gz	VMUJCCBLIGGNAX-YESZJQIVSA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-]	ZINC000013369667	560215236	/nfs/dbraw/zinc/21/52/36/560215236.db2.gz	VMUJCCBLIGGNAX-YESZJQIVSA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
[NH3+]CCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-]	ZINC000013369671	560215216	/nfs/dbraw/zinc/21/52/16/560215216.db2.gz	VMUJCCBLIGGNAX-GVDBMIGSSA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-]	ZINC000013369671	560215214	/nfs/dbraw/zinc/21/52/14/560215214.db2.gz	VMUJCCBLIGGNAX-GVDBMIGSSA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
Nc1nc(N2CCN3C[C@@H](Cn4cnnn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585863	581095965	/nfs/dbraw/zinc/09/59/65/581095965.db2.gz	UBXUIXVKKIUXSY-STQMWFEESA-N	0	3	422.457	-0.051	1	0		HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-]	ZINC000014853195	560227147	/nfs/dbraw/zinc/22/71/47/560227147.db2.gz	MQQOZPYNKMAOLT-BBWFWOEESA-N	0	3	422.482	-0.894	1	0	in-vitro	HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-]	ZINC000014853200	560227073	/nfs/dbraw/zinc/22/70/73/560227073.db2.gz	MQQOZPYNKMAOLT-ULQDDVLXSA-N	0	3	422.482	-0.894	1	0	in-vitro	HBAFHN
[NH3+]CCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-]	ZINC000014853208	560227214	/nfs/dbraw/zinc/22/72/14/560227214.db2.gz	VMUJCCBLIGGNAX-BBWFWOEESA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-]	ZINC000014853208	560227212	/nfs/dbraw/zinc/22/72/12/560227212.db2.gz	VMUJCCBLIGGNAX-BBWFWOEESA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
[NH3+]CCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-]	ZINC000014853215	560227117	/nfs/dbraw/zinc/22/71/17/560227117.db2.gz	VMUJCCBLIGGNAX-ULQDDVLXSA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
NCCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-]	ZINC000014853215	560227115	/nfs/dbraw/zinc/22/71/15/560227115.db2.gz	VMUJCCBLIGGNAX-ULQDDVLXSA-N	0	3	406.483	-0.599	1	0	in-vitro	HBAFHN
CCN1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](O)[C@@H]32)[C@@H]14	ZINC000070454416	291164061	/nfs/dbraw/zinc/16/40/61/291164061.db2.gz	DTGBDZOZFYXFTM-RQKXAZRZSA-N	0	3	407.507	-0.888	1	0	biogenic,in-vitro	HBAFHN
CCN1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](O)[C@@H]32)[C@@H]14	ZINC000085507163	291164090	/nfs/dbraw/zinc/16/40/90/291164090.db2.gz	DTGBDZOZFYXFTM-AGXMOITISA-N	0	3	407.507	-0.888	1	0	biogenic,in-vitro	HBAFHN