smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc([C@H]2C[NH2+]CCNCC[NH2+]CCN2)cc1	ZINC000040938701	174437057	/nfs/dbraw/zinc/43/70/57/174437057.db2.gz	JEVSPCLPVBNHNQ-CQSZACIVSA-N	3	0	290.415	-0.616	1	0		CBAFRP
COCCNc1cc(OCC[NH+](C)C)nc(OCC[NH3+])n1	ZINC000040395420	174252550	/nfs/dbraw/zinc/25/25/50/174252550.db2.gz	MEZMRDXFRRZJLG-UHFFFAOYSA-N	2	0	299.375	-0.187	1	0		CBAFRP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)CF	ZINC000040401133	174253236	/nfs/dbraw/zinc/25/32/36/174253236.db2.gz	XWBAGXACXYXSBF-IUCAKERBSA-N	2	0	287.339	-0.975	1	0		CBAFRP
C[NH+](C)CCN[C@@H]1C[NH2+]C[C@@H]1Cc1cccc(N)n1	ZINC000040413863	174255091	/nfs/dbraw/zinc/25/50/91/174255091.db2.gz	YIBXQACZBRNVKO-WCQYABFASA-N	2	0	263.389	-0.055	1	0		CBAFRP
CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]([NH2+]CC(N)=O)C1	ZINC000084654459	178910775	/nfs/dbraw/zinc/91/07/75/178910775.db2.gz	JURWMUVZIKQYNE-QWRGUYRKSA-N	2	0	270.377	-0.574	1	0		CBAFRP
COc1ccc(CO[C@@H]2[C@H](O)[C@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])cc1	ZINC000040548274	174326231	/nfs/dbraw/zinc/32/62/31/174326231.db2.gz	ROAPEGAALYTRSX-ITGHMWBKSA-N	2	0	282.340	-0.640	1	0		CBAFRP
C[NH2+][C@@H]1CCN(c2cc(NCCO)nc(N)n2)C1	ZINC000071405088	176155490	/nfs/dbraw/zinc/15/54/90/176155490.db2.gz	HEINSDWKRFGIAU-MRVPVSSYSA-N	2	0	252.322	-0.739	1	0		CBAFRP
[NH3+]CCCC[C@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027899	574415170	/nfs/dbraw/zinc/41/51/70/574415170.db2.gz	ISWYJQKGNGBKJG-VHSXEESVSA-N	2	0	274.365	-0.859	1	0	endogenous,in-vitro	CBAFRP
Oc1cccnc1[C@H]1CC[NH2+]CCNCCC[NH2+]CCN1	ZINC000040640330	174364057	/nfs/dbraw/zinc/36/40/57/174364057.db2.gz	BRUJGZBLCHTIRF-CYBMUJFWSA-N	2	0	293.415	-0.020	1	0		CBAFRP
[NH3+]CCCCC(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000100387470	574417978	/nfs/dbraw/zinc/41/79/78/574417978.db2.gz	WNQKNPFVCOQHFD-SECBINFHSA-N	2	0	274.365	-0.027	1	0	endogenous,in-vitro	CBAFRP
NC(=[NH2+])NCCCCC[NH2+]CCCCCNC(N)=[NH2+]	ZINC000013742473	170586126	/nfs/dbraw/zinc/58/61/26/170586126.db2.gz	QYNXGZZNVXHPLT-UHFFFAOYSA-N	3	0	271.413	-0.117	1	0		CBAFRP
COc1ccc(CO[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)cc1	ZINC000040548269	174326203	/nfs/dbraw/zinc/32/62/03/174326203.db2.gz	ROAPEGAALYTRSX-BJJPWKGXSA-N	2	0	282.340	-0.640	1	0		CBAFRP
[NH3+]CCCC[C@@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027994	574415275	/nfs/dbraw/zinc/41/52/75/574415275.db2.gz	ISWYJQKGNGBKJG-NXEZZACHSA-N	2	0	274.365	-0.859	1	0	endogenous,in-vitro	CBAFRP
[NH3+]CCCCC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000100387475	571808150	/nfs/dbraw/zinc/80/81/50/571808150.db2.gz	WNQKNPFVCOQHFD-VIFPVBQESA-N	2	0	274.365	-0.027	1	0	endogenous,in-vitro	CBAFRP
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000096917183	185130234	/nfs/dbraw/zinc/13/02/34/185130234.db2.gz	JPUZVQADCCFSOS-QWRGUYRKSA-N	2	0	297.359	-0.934	1	0		CBAFRP
Oc1cccnc1[C@@H]1CC[NH2+]CCNCCC[NH2+]CCN1	ZINC000040640327	174363561	/nfs/dbraw/zinc/36/35/61/174363561.db2.gz	BRUJGZBLCHTIRF-ZDUSSCGKSA-N	2	0	293.415	-0.020	1	0		CBAFRP
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000096917185	185130348	/nfs/dbraw/zinc/13/03/48/185130348.db2.gz	JPUZVQADCCFSOS-WDEREUQCSA-N	2	0	297.359	-0.934	1	0		CBAFRP
[NH3+]CCCC[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000034893631	574414256	/nfs/dbraw/zinc/41/42/56/574414256.db2.gz	ISWYJQKGNGBKJG-UWVGGRQHSA-N	2	0	274.365	-0.859	1	0	endogenous,in-vitro	CBAFRP
[NH2+]=C1NC[C@H](Cc2cc(CO)cc(CO)c2)C(=[NH2+])N1	ZINC000013757706	170589326	/nfs/dbraw/zinc/58/93/26/170589326.db2.gz	PYTYTJYUKZXVCB-NSHDSACASA-N	2	0	262.313	-0.485	1	0		CBAFRP
[NH3+]Cc1ccc([C@H]2C[NH2+]CCNCC[NH2+]CCN2)cc1	ZINC000040940607	174437031	/nfs/dbraw/zinc/43/70/31/174437031.db2.gz	ZSBSWQDCEUPRGL-OAHLLOKOSA-N	3	0	277.416	-0.442	1	0		CBAFRP
[NH3+]CCCC[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027991	574415253	/nfs/dbraw/zinc/41/52/53/574415253.db2.gz	ISWYJQKGNGBKJG-ZJUUUORDSA-N	2	0	274.365	-0.859	1	0	endogenous,in-vitro	CBAFRP
COc1ccc(CO[C@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@H]2O)cc1	ZINC000040548272	174326041	/nfs/dbraw/zinc/32/60/41/174326041.db2.gz	ROAPEGAALYTRSX-KSTCHIGDSA-N	2	0	282.340	-0.640	1	0		CBAFRP
COc1ccc(CO[C@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)cc1	ZINC000040548266	174326254	/nfs/dbraw/zinc/32/62/54/174326254.db2.gz	ROAPEGAALYTRSX-POQQGIQPSA-N	2	0	282.340	-0.640	1	0		CBAFRP