smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000009600341	562973924	/nfs/dbraw/zinc/97/39/24/562973924.db2.gz	QDVJRTOXHHCLPF-MRXNPFEDSA-N	1	0	442.494	-1.401	50	0		IAAARO
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1OC	ZINC000009600392	568884140	/nfs/dbraw/zinc/88/41/40/568884140.db2.gz	CGPUFUINMRDPBE-MRXNPFEDSA-N	1	0	444.510	-1.155	50	0		IAAARO
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1OC	ZINC000009600393	569551462	/nfs/dbraw/zinc/55/14/62/569551462.db2.gz	CGPUFUINMRDPBE-INIZCTEOSA-N	1	0	444.510	-1.155	50	0		IAAARO
C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000012080626	521774220	/nfs/dbraw/zinc/77/42/20/521774220.db2.gz	QDVJRTOXHHCLPF-INIZCTEOSA-N	1	0	442.494	-1.401	50	0		IAAARO
O=C(Cn1cn[n+](N[N+](=O)[O-])c1)Nc1ccc(NC(=O)Cn2c[n+]([N-][N+](=O)[O-])cn2)cc1	ZINC000012374581	527393685	/nfs/dbraw/zinc/39/36/85/527393685.db2.gz	CQWBPPMEJUNXNK-UHFFFAOYSA-P	1	0	448.360	-2.598	50	0		IAAARO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013541443	556696053	/nfs/dbraw/zinc/69/60/53/556696053.db2.gz	WXPZDDCNKXMOMC-AVGNSLFASA-N	1	0	425.490	-2.240	50	0	in-vitro	IAAARO
Cn1c(=O)c(-c2noc(C(=O)NCCN3CC[NH+](C)CC3)n2)nn(-c2ccccc2)c1=O	ZINC000045945834	557554294	/nfs/dbraw/zinc/55/42/94/557554294.db2.gz	KMBQHHURUUGPML-UHFFFAOYSA-N	1	0	440.464	-1.042	50	0		IAAARO
Cn1c2[nH]c(N3CCN(C(=O)C[NH+]4CCC(C(N)=O)CC4)CC3)nc2c(=O)n(C)c1=O	ZINC000063110575	556819285	/nfs/dbraw/zinc/81/92/85/556819285.db2.gz	OLBSCJBDKLWZNL-UHFFFAOYSA-N	1	0	432.485	-2.194	50	0		IAAARO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000169721030	1067883739	/nfs/dbraw/zinc/88/37/39/1067883739.db2.gz	WXPZDDCNKXMOMC-AGIUHOORSA-N	1	0	425.490	-2.240	50	0		IAAARO