smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCc2cc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])c(Cl)cc21	ZINC000530137413	531023620	/nfs/dbraw/zinc/02/36/20/531023620.db2.gz	CULMKLFCKSRCTK-UHFFFAOYSA-N	-2	0	390.801	0.409	10	0		GCAERL
O=C([O-])c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)NCO)cc1	ZINC000002020014	209343137	/nfs/dbraw/zinc/34/31/37/209343137.db2.gz	UPCBSVILVWKHIG-UHFFFAOYSA-N	-2	0	393.377	0.575	10	0	in-man	GCAERL
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000004535676	570896843	/nfs/dbraw/zinc/89/68/43/570896843.db2.gz	FPPNZSSZRUTDAP-DYNIEEOBSA-N	-2	0	378.406	0.487	10	0		GCAERL
CC(=O)N1CCc2sc(S(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C3CC3)cc2C1	ZINC000863965060	641257440	/nfs/dbraw/zinc/25/74/40/641257440.db2.gz	RQYYJLOWIUPAPH-CYBMUJFWSA-N	-2	0	386.451	0.568	10	0		GCAERL
CC(=O)N[C@H](CS[C@H]1CC(=O)N(c2cc(C(=O)[O-])ccc2C)C1=O)C(=O)[O-]	ZINC000101273583	211396789	/nfs/dbraw/zinc/39/67/89/211396789.db2.gz	XWXQONHTJJCZEC-YPMHNXCESA-N	-2	0	394.405	0.648	10	0		GCAERL
COC(=O)c1ncsc1S(=O)(=O)[N-][C@H](CC1CCOCC1)C(=O)[O-]	ZINC000776598819	641105800	/nfs/dbraw/zinc/10/58/00/641105800.db2.gz	FHWYZLOPYJMLMQ-SECBINFHSA-N	-2	0	378.428	0.478	10	0		GCAERL
CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1	ZINC000016343488	209235299	/nfs/dbraw/zinc/23/52/99/209235299.db2.gz	FQQFFZPBGYGDSX-NJFHWYBASA-N	-2	0	392.411	0.062	10	0	in-vitro	GCAERL
CC(=O)N1CCc2sc(S(=O)(=O)[N-]C(=O)C3(C(=O)[O-])CCC3)cc2C1	ZINC000863964449	641256905	/nfs/dbraw/zinc/25/69/05/641256905.db2.gz	JXEZZCVDOLVOLN-UHFFFAOYSA-N	-2	0	386.451	0.713	10	0		GCAERL
CC(=O)N1CCc2sc(S(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C(C)C)cc2C1	ZINC000863964270	641256958	/nfs/dbraw/zinc/25/69/58/641256958.db2.gz	HAVQEFCNYJDKII-ZDUSSCGKSA-N	-2	0	388.467	0.814	10	0		GCAERL
CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000002037654	212261741	/nfs/dbraw/zinc/26/17/41/212261741.db2.gz	OHKOGUYZJXTSFX-HAYRHPOISA-N	-2	0	384.435	0.548	10	0		GCAERL
CC(=O)N[C@H](CS[C@@H]1CC(=O)N(c2cc(C(=O)[O-])ccc2C)C1=O)C(=O)[O-]	ZINC000016899547	221373712	/nfs/dbraw/zinc/37/37/12/221373712.db2.gz	XWXQONHTJJCZEC-DGCLKSJQSA-N	-2	0	394.405	0.648	10	0		GCAERL
COc1cc(OC)cc(S(=O)(=O)[N-]C(=O)C(C)(C)[N-]C(=O)C(F)(F)F)c1	ZINC000774416973	1205871795	/nfs/dbraw/zinc/87/17/95/1205871795.db2.gz	JNXNRRVKKRHPFW-UHFFFAOYSA-N	-2	0	398.359	0.966	10	0		GCAERL
CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000004535674	570896767	/nfs/dbraw/zinc/89/67/67/570896767.db2.gz	FPPNZSSZRUTDAP-DEKYYXRVSA-N	-2	0	378.406	0.487	10	0		GCAERL
CC(=O)N1CCc2sc(S(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C3CC3)cc2C1	ZINC000863965062	641257558	/nfs/dbraw/zinc/25/75/58/641257558.db2.gz	RQYYJLOWIUPAPH-ZDUSSCGKSA-N	-2	0	386.451	0.568	10	0		GCAERL
CC(=O)N1CCc2sc(S(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C(C)C)cc2C1	ZINC000863964268	641257064	/nfs/dbraw/zinc/25/70/64/641257064.db2.gz	HAVQEFCNYJDKII-CYBMUJFWSA-N	-2	0	388.467	0.814	10	0		GCAERL
COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000110969310	530350324	/nfs/dbraw/zinc/35/03/24/530350324.db2.gz	ZMEBOYAAQGLJIO-UHFFFAOYSA-N	-2	0	382.188	0.618	10	0		GCAERL
Cn1ncc([N-]S(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)c1C1CC1	ZINC000769871068	1202076936	/nfs/dbraw/zinc/07/69/36/1202076936.db2.gz	XROXLUKQLRPSGN-UHFFFAOYSA-N	-2	0	378.410	0.913	10	0		GCAERL
CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000012649318	530764941	/nfs/dbraw/zinc/76/49/41/530764941.db2.gz	PLNCWDLOTICJTG-UHFFFAOYSA-N	-2	0	385.423	0.305	10	0		GCAERL
COC(=O)c1sc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C2CC2)c(C(=O)OC)c1C	ZINC000547578692	531099634	/nfs/dbraw/zinc/09/96/34/531099634.db2.gz	YVLIAFJVGFTYLL-SECBINFHSA-N	-2	0	391.423	0.771	10	0		GCAERL
Cc1nc2[n-]c(NS(=O)(=O)c3ccccc3)nn2c(=O)c1CCC(=O)[O-]	ZINC000100115072	208371738	/nfs/dbraw/zinc/37/17/38/208371738.db2.gz	FNFANSYHHINFHI-UHFFFAOYSA-N	-2	0	377.382	0.544	10	0		GCAERL
COC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cnn(C)c2C(=O)[O-])s1	ZINC000788062417	639996354	/nfs/dbraw/zinc/99/63/54/639996354.db2.gz	KQAZPFFIXRTXKL-UHFFFAOYSA-N	-2	0	388.427	0.879	10	0		GCAERL
COC(=O)c1ncsc1S(=O)(=O)[N-][C@@H](CC1CCOCC1)C(=O)[O-]	ZINC000776598821	641105821	/nfs/dbraw/zinc/10/58/21/641105821.db2.gz	FHWYZLOPYJMLMQ-VIFPVBQESA-N	-2	0	378.428	0.478	10	0		GCAERL
CNC(=O)c1cc(S(=O)(=O)[N-]c2c(OC)cc(OC)cc2C(=O)[O-])cn1C	ZINC000524320100	1196588023	/nfs/dbraw/zinc/58/80/23/1196588023.db2.gz	WTGUXNDOIGIRRR-UHFFFAOYSA-N	-2	0	397.409	0.901	10	0		GCAERL
COC(=O)c1sc(S(=O)(=O)[N-][C@H](C(=O)[O-])C2CC2)c(C(=O)OC)c1C	ZINC000547578693	531099785	/nfs/dbraw/zinc/09/97/85/531099785.db2.gz	YVLIAFJVGFTYLL-VIFPVBQESA-N	-2	0	391.423	0.771	10	0		GCAERL
CCOC(=O)c1n[nH]nc1[N-]c1cncc(Nc2n[nH]nc2C(=O)OCC)n1	ZINC000001585671	212145090	/nfs/dbraw/zinc/14/50/90/212145090.db2.gz	HLDAAGCJOVXGNG-UHFFFAOYSA-N	-2	0	388.348	0.553	10	0		GCAERL
O=S([O-])(=S)CCCOCCOCCOCCCS(=O)([O-])=S	ZINC000098092156	209135787	/nfs/dbraw/zinc/13/57/87/209135787.db2.gz	POMUZIRTZNURIV-UHFFFAOYSA-N	-2	0	382.547	0.255	10	0		GCAERL