smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)c1	ZINC000043176016	205081301	/nfs/dbraw/zinc/08/13/01/205081301.db2.gz	UGGXZOFPTPJQCH-UHFFFAOYSA-N	-1	1	376.257	2.929	1	30		GFEFMM
Cc1cccc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)c1	ZINC000043176016	205081304	/nfs/dbraw/zinc/08/13/04/205081304.db2.gz	UGGXZOFPTPJQCH-UHFFFAOYSA-N	-1	1	376.257	2.929	1	30		GFEFMM
CCO[C@H](C)CC1=C([O-])C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@H]1C(C)=C(C)CC[C@]21C	ZINC000085851239	291120050	/nfs/dbraw/zinc/12/00/50/291120050.db2.gz	ODDDRGMFJFUGQJ-BZZOXGDRSA-N	-1	1	390.476	2.550	1	30	biogenic,in-vitro	GFEFMM
N=C(N)NN=C1CCc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc21	ZINC000045288396	205094947	/nfs/dbraw/zinc/09/49/47/205094947.db2.gz	XFVLJBYXDFILMX-FCDQGJHFSA-N	-1	1	393.472	2.774	1	30		GFEFMM
O=C1c2nc[n-]c2C(=O)C(Cl)=C1Nc1ccc(I)cc1	ZINC000027183848	207324895	/nfs/dbraw/zinc/32/48/95/207324895.db2.gz	VXUHEAIMNAGXNA-UHFFFAOYSA-N	-1	1	399.575	2.956	1	30		GFEFMM
C[C@@H](O)[C@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@H](C)O[C@H]3CC(=O)O[C@H]53)n21	ZINC000013367209	560214975	/nfs/dbraw/zinc/21/49/75/560214975.db2.gz	GROPDRMIDADBEP-GMRBSKNJSA-N	-1	1	395.411	2.872	1	30	in-vitro	GFEFMM
CC(C)=CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)=C([O-])[C@]1(O)CC=C(C)C	ZINC000014441806	210117376	/nfs/dbraw/zinc/11/73/76/210117376.db2.gz	SAIULYGEZGWEDU-RTWAWAEBSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
CC(C)=CCC(=O)[C@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@]1(O)CC=C(C)C	ZINC000014441806	210117378	/nfs/dbraw/zinc/11/73/78/210117378.db2.gz	SAIULYGEZGWEDU-RTWAWAEBSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
C[C@@H](O)[C@@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@H](C)O[C@H]3CC(=O)O[C@H]53)n21	ZINC000013367206	560214941	/nfs/dbraw/zinc/21/49/41/560214941.db2.gz	GROPDRMIDADBEP-VLYSRSOHSA-N	-1	1	395.411	2.872	1	30	in-vitro	GFEFMM
O=C([O-])c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O	ZINC000072125710	212058896	/nfs/dbraw/zinc/05/88/96/212058896.db2.gz	JJNQWYPLIWCKRB-UHFFFAOYSA-N	-1	1	394.408	2.686	1	30		GFEFMM
C=CCOC(=O)N1CCc2c3ccc([O-])c(/C=C/C(=O)OCC)c3oc(=O)c2C1	ZINC000169348329	209185819	/nfs/dbraw/zinc/18/58/19/209185819.db2.gz	FAIBBTYZEZBWKU-SOFGYWHQSA-N	-1	1	399.399	2.756	1	30		GFEFMM
CC(C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](OC=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C	ZINC000095486298	211249996	/nfs/dbraw/zinc/24/99/96/211249996.db2.gz	YWAFSTAPSPQVPP-RCLSDMTESA-N	-1	1	376.449	2.652	1	30	biogenic,in-vitro	GFEFMM
CC(C)=CCC(=O)[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C([O-])[C@@]1(O)CC=C(C)C	ZINC000014441812	221311007	/nfs/dbraw/zinc/31/10/07/221311007.db2.gz	SAIULYGEZGWEDU-LEWJYISDSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
CC(C)=CCC(=O)[C@@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@@]1(O)CC=C(C)C	ZINC000014441812	221311009	/nfs/dbraw/zinc/31/10/09/221311009.db2.gz	SAIULYGEZGWEDU-LEWJYISDSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
C[C@H]1CCC(N=Nc2cccc(Br)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153694	205035779	/nfs/dbraw/zinc/03/57/79/205035779.db2.gz	PVNNZABXIFZRJU-PQHMUEMWSA-N	-1	1	391.225	2.875	1	30		GFEFMM
C[C@H]1CCC(=NNc2ccccc2Br)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466867	205064778	/nfs/dbraw/zinc/06/47/78/205064778.db2.gz	ANKYDJXUROCMRI-PQHMUEMWSA-N	-1	1	391.225	2.875	1	30		GFEFMM
O=C([O-])c1cccc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	ZINC000072125042	209111161	/nfs/dbraw/zinc/11/11/61/209111161.db2.gz	FKSJWWYXAUHHOQ-UHFFFAOYSA-N	-1	1	378.409	2.980	1	30		GFEFMM
C[C@@H](O)[C@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@@H](C)O[C@H]3CC(=O)O[C@H]53)n21	ZINC000000580085	560178356	/nfs/dbraw/zinc/17/83/56/560178356.db2.gz	GROPDRMIDADBEP-LAQWZULHSA-N	-1	1	395.411	2.872	1	30	in-vitro	GFEFMM
CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)N1CCN(C)CC1	ZINC000013747580	210088598	/nfs/dbraw/zinc/08/85/98/210088598.db2.gz	CGTKWYNATIKFKR-UHFFFAOYSA-N	-1	1	383.514	2.718	1	30		GFEFMM
C[C@@H](O)[C@@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@@H](C)O[C@H]3CC(=O)O[C@H]53)n21	ZINC000013367203	560214935	/nfs/dbraw/zinc/21/49/35/560214935.db2.gz	GROPDRMIDADBEP-RBCUTYKISA-N	-1	1	395.411	2.872	1	30	in-vitro	GFEFMM
CC(C)=CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)=C([O-])[C@@]1(O)CC=C(C)C	ZINC000014441810	221310909	/nfs/dbraw/zinc/31/09/09/221310909.db2.gz	SAIULYGEZGWEDU-SFTDATJTSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
CC(C)=CCC(=O)[C@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@@]1(O)CC=C(C)C	ZINC000014441810	221310911	/nfs/dbraw/zinc/31/09/11/221310911.db2.gz	SAIULYGEZGWEDU-SFTDATJTSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
COC(=O)c1ccc(COc2ccc(C=NNc3nc(C)cc(=O)[n-]3)cc2)cc1	ZINC000033682574	522045963	/nfs/dbraw/zinc/04/59/63/522045963.db2.gz	FHIICLDBPVHFJG-UUYOSTAYSA-N	-1	1	392.415	2.890	1	30		GFEFMM
Cc1cc(=O)[n-]c(NN=CC2=C(N3CCOCC3)C(=Cc3ccccc3)CC2)n1	ZINC000032693805	526118645	/nfs/dbraw/zinc/11/86/45/526118645.db2.gz	JLMLPSFCLHNRKH-OWOZSWGYSA-N	-1	1	391.475	2.940	3	30		GFEFMM
CC(C)=CCC(=O)[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C([O-])[C@]1(O)CC=C(C)C	ZINC000014441808	221311331	/nfs/dbraw/zinc/31/13/31/221311331.db2.gz	SAIULYGEZGWEDU-NHCUHLMSSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM
CC(C)=CCC(=O)[C@@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@]1(O)CC=C(C)C	ZINC000014441808	221311332	/nfs/dbraw/zinc/31/13/32/221311332.db2.gz	SAIULYGEZGWEDU-NHCUHLMSSA-N	-1	1	378.465	2.740	1	30	endogenous,in-man	GFEFMM