smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCC[NH+]1CCN(C(=O)[C@@H]2CCC[C@@H]2C(=O)N2CC[NH+](CCC#C)CC2)CC1	ZINC000170591144	570849360	/nfs/dbraw/zinc/84/93/60/570849360.db2.gz	RNRQJXGFQBWYPG-OYRHEFFESA-N	2	2	398.551	0.738	50	30		GCEALP
C[N@@H+]1CCCN(C(=O)C[C@@H]2COCC[NH+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475597	570971815	/nfs/dbraw/zinc/97/18/15/570971815.db2.gz	CJNGSMUTKUOTKF-GOSISDBHSA-N	2	2	391.537	0.847	50	30		GCEALP
C[N@H+]1CCCN(C(=O)C[C@@H]2COCC[NH+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475597	570971820	/nfs/dbraw/zinc/97/18/20/570971820.db2.gz	CJNGSMUTKUOTKF-GOSISDBHSA-N	2	2	391.537	0.847	50	30		GCEALP
C[NH+]1CCCN(C(=O)C[C@@H]2COCC[N@@H+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475597	570971824	/nfs/dbraw/zinc/97/18/24/570971824.db2.gz	CJNGSMUTKUOTKF-GOSISDBHSA-N	2	2	391.537	0.847	50	30		GCEALP
C[NH+]1CCCN(C(=O)C[C@@H]2COCC[N@H+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475597	570971827	/nfs/dbraw/zinc/97/18/27/570971827.db2.gz	CJNGSMUTKUOTKF-GOSISDBHSA-N	2	2	391.537	0.847	50	30		GCEALP
C[N@@H+]1CCCN(C(=O)C[C@H]2COCC[NH+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475598	570972026	/nfs/dbraw/zinc/97/20/26/570972026.db2.gz	CJNGSMUTKUOTKF-SFHVURJKSA-N	2	2	391.537	0.847	50	30		GCEALP
C[N@H+]1CCCN(C(=O)C[C@H]2COCC[NH+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475598	570972027	/nfs/dbraw/zinc/97/20/27/570972027.db2.gz	CJNGSMUTKUOTKF-SFHVURJKSA-N	2	2	391.537	0.847	50	30		GCEALP
C[NH+]1CCCN(C(=O)C[C@H]2COCC[N@@H+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475598	570972028	/nfs/dbraw/zinc/97/20/28/570972028.db2.gz	CJNGSMUTKUOTKF-SFHVURJKSA-N	2	2	391.537	0.847	50	30		GCEALP
C[NH+]1CCCN(C(=O)C[C@H]2COCC[N@H+]2Cc2cc(C#CCO)cs2)CC1	ZINC000072475598	570972031	/nfs/dbraw/zinc/97/20/31/570972031.db2.gz	CJNGSMUTKUOTKF-SFHVURJKSA-N	2	2	391.537	0.847	50	30		GCEALP
C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC[NH+]2CCCCC2)n(C)c1=O	ZINC000010387068	206392022	/nfs/dbraw/zinc/39/20/22/206392022.db2.gz	BJILLLVADYUQEY-UHFFFAOYSA-N	2	2	385.472	0.765	50	30		GCEALP
C#CCC[NH+]1CCN(C(=O)[C@H]2CCC[C@@H]2C(=O)N2CC[NH+](CCC#C)CC2)CC1	ZINC000170591145	206258270	/nfs/dbraw/zinc/25/82/70/206258270.db2.gz	RNRQJXGFQBWYPG-SFTDATJTSA-N	2	2	398.551	0.738	50	30		GCEALP
C#CCC[NH+]1CCN(C(=O)[C@@H]2CCC[C@H]2C(=O)N2CC[NH+](CCC#C)CC2)CC1	ZINC000170591146	206258541	/nfs/dbraw/zinc/25/85/41/206258541.db2.gz	RNRQJXGFQBWYPG-NHCUHLMSSA-N	2	2	398.551	0.738	50	30		GCEALP