smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(c(Br)c3c1CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H](c1c(O)n(C)c(=O)n(C)c1=O)C3)OCO2	ZINC000002139691	551774601	/nfs/dbraw/zinc/77/46/01/551774601.db2.gz	WTOWGTVKNFVDHL-NSHDSACASA-N	0	2	579.360	0.605	50	0	biogenic	KCAALN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	ZINC000012367717	553359666	/nfs/dbraw/zinc/35/96/66/553359666.db2.gz	GTNMWGHRDMSTAW-BPCAWRKVSA-N	0	2	521.541	0.171	50	0		KCAALN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	ZINC000012367718	553359735	/nfs/dbraw/zinc/35/97/35/553359735.db2.gz	GTNMWGHRDMSTAW-ATNRFADISA-N	0	2	521.541	0.171	50	0		KCAALN
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc(-n2c(=O)n3n(c2=O)CCC3)cc1	ZINC000012418094	553365425	/nfs/dbraw/zinc/36/54/25/553365425.db2.gz	ILZFITWEAWTIAL-UHFFFAOYSA-N	0	2	520.520	0.818	50	0		KCAALN
COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)nc(OC)n1	ZINC000013689417	553485697	/nfs/dbraw/zinc/48/56/97/553485697.db2.gz	XVHWZWCHQCLNBG-UHFFFAOYSA-N	0	2	508.494	0.870	50	0		KCAALN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1	ZINC000034808426	554009446	/nfs/dbraw/zinc/00/94/46/554009446.db2.gz	GTNMWGHRDMSTAW-XREYTECCSA-N	0	2	521.541	0.171	50	0		KCAALN
COc1c2c(c(Br)c3c1CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H](c1c(O)n(C)c(=O)n(C)c1=O)C3)OCO2	ZINC000100745806	554464211	/nfs/dbraw/zinc/46/42/11/554464211.db2.gz	WTOWGTVKNFVDHL-LLVKDONJSA-N	0	2	579.360	0.605	50	0	biogenic	KCAALN
CCOCCOc1ccc(-c2nc(=O)c(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)n[nH]2)cc1OC	ZINC000103368472	555366199	/nfs/dbraw/zinc/36/61/99/555366199.db2.gz	SXLASOQIUIYZJQ-UHFFFAOYSA-N	0	2	542.637	0.955	50	0		KCAALN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	ZINC000252606583	572267802	/nfs/dbraw/zinc/26/78/02/572267802.db2.gz	GTNMWGHRDMSTAW-DYKIIFRCSA-N	0	2	521.541	0.171	50	0		KCAALN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	ZINC000252606586	572267806	/nfs/dbraw/zinc/26/78/06/572267806.db2.gz	GTNMWGHRDMSTAW-KOUJMVCDSA-N	0	2	521.541	0.171	50	0		KCAALN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1	ZINC000252606588	572267742	/nfs/dbraw/zinc/26/77/42/572267742.db2.gz	GTNMWGHRDMSTAW-VIUKOLAESA-N	0	2	521.541	0.171	50	0		KCAALN
COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C[C@H]1SC(=O)NC1=O	ZINC000254353058	1066283379	/nfs/dbraw/zinc/28/33/79/1066283379.db2.gz	SQHDBYWVADGYQE-GOSISDBHSA-N	0	2	524.515	0.840	50	0		KCAALN
COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O	ZINC000254353062	1066283503	/nfs/dbraw/zinc/28/35/03/1066283503.db2.gz	SQHDBYWVADGYQE-SFHVURJKSA-N	0	2	524.515	0.840	50	0		KCAALN
O=C([O-])c1ccc(C[N@H+]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)cc1	ZINC000952856628	1066250222	/nfs/dbraw/zinc/25/02/22/1066250222.db2.gz	DNOVOWUHQCGFNH-LOSJGSFVSA-N	0	2	559.627	0.827	50	0		KCAALN
O=C([O-])c1ccc(C[N@@H+]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)cc1	ZINC000952856628	1066250208	/nfs/dbraw/zinc/25/02/08/1066250208.db2.gz	DNOVOWUHQCGFNH-LOSJGSFVSA-N	0	2	559.627	0.827	50	0		KCAALN