smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000003917496	194366638	/nfs/dbraw/zinc/36/66/38/194366638.db2.gz	UIMOJFJSJSIGLV-JNHMLNOCSA-N	-2	0	466.410	-2.876	50	30	in-man	JAEARL
CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](C)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	ZINC000056870817	1067547739	/nfs/dbraw/zinc/54/77/39/1067547739.db2.gz	RLZVAVSONNOXKH-KWXMYFLUSA-N	-2	0	489.452	-2.564	50	30	biogenic,in-man	JAEARL
CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O)[C@@H](OS(=O)(=O)[O-])[C@H](O)CO	ZINC000071766854	569697305	/nfs/dbraw/zinc/69/73/05/569697305.db2.gz	KRLLUAKFPATIPF-PGVXRSKGSA-N	-2	0	459.382	-4.337	50	30		JAEARL
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@H](O)[C@H](O)CO	ZINC000100656586	569766123	/nfs/dbraw/zinc/76/61/23/569766123.db2.gz	GWUFVRKKNUZQPJ-CJRYBXIDSA-N	-2	0	459.382	-4.337	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O)[C@H](O)COS(=O)(=O)[O-]	ZINC000100657515	569766128	/nfs/dbraw/zinc/76/61/28/569766128.db2.gz	XMYUONRGIUBFDM-QKIBIAKFSA-N	-3	0	497.409	-5.081	50	30		JAEARL
Nc1ccn([C@@H](C=O)O[C@@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)n1	ZINC000103570911	569836284	/nfs/dbraw/zinc/83/62/84/569836284.db2.gz	PAUXEDHSTJAGST-POYBYMJQSA-N	-4	0	481.140	-1.550	50	30		JAEARL
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@@H](O)[C@@H](O)CO	ZINC000255975330	570106520	/nfs/dbraw/zinc/10/65/20/570106520.db2.gz	GWUFVRKKNUZQPJ-DWTAVYPPSA-N	-2	0	459.382	-4.337	50	30		JAEARL
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@@H](O)[C@H](O)CO	ZINC000255975331	570106483	/nfs/dbraw/zinc/10/64/83/570106483.db2.gz	GWUFVRKKNUZQPJ-IHAYDGJGSA-N	-2	0	459.382	-4.337	50	30		JAEARL
CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@H](O)[C@@H](O)CO	ZINC000255975332	570106558	/nfs/dbraw/zinc/10/65/58/570106558.db2.gz	GWUFVRKKNUZQPJ-RKWSDKBRSA-N	-2	0	459.382	-4.337	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@H](O)CO	ZINC000257354971	570153403	/nfs/dbraw/zinc/15/34/03/570153403.db2.gz	HJMILCAGTKZUEF-AHLDSBPUSA-N	-3	0	497.409	-5.081	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1OS(=O)(=O)[O-])[C@@H](O)CO	ZINC000257354972	570153328	/nfs/dbraw/zinc/15/33/28/570153328.db2.gz	HJMILCAGTKZUEF-CGXGMAAWSA-N	-3	0	497.409	-5.081	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1OS(=O)(=O)[O-])[C@H](O)CO	ZINC000257354973	570153330	/nfs/dbraw/zinc/15/33/30/570153330.db2.gz	HJMILCAGTKZUEF-LECAZUFJSA-N	-3	0	497.409	-5.081	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@@H](O)CO	ZINC000257354974	570153320	/nfs/dbraw/zinc/15/33/20/570153320.db2.gz	HJMILCAGTKZUEF-QMGWDABUSA-N	-3	0	497.409	-5.081	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O)[C@@H](O)COS(=O)(=O)[O-]	ZINC000257373354	570153893	/nfs/dbraw/zinc/15/38/93/570153893.db2.gz	XMYUONRGIUBFDM-CGXGMAAWSA-N	-3	0	497.409	-5.081	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)[O-]	ZINC000257373355	570153819	/nfs/dbraw/zinc/15/38/19/570153819.db2.gz	XMYUONRGIUBFDM-LECAZUFJSA-N	-3	0	497.409	-5.081	50	30		JAEARL
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O)[C@@H](O)COS(=O)(=O)[O-]	ZINC000257373356	570153905	/nfs/dbraw/zinc/15/39/05/570153905.db2.gz	XMYUONRGIUBFDM-XUVXTSFJSA-N	-3	0	497.409	-5.081	50	30		JAEARL