smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000066075599	205239929	/nfs/dbraw/zinc/23/99/29/205239929.db2.gz	WKJIJPCGZANDLR-WIMYVAAOSA-N	-2	0	379.409	1.209	1	30		GDEFRL
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]1(C=O)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100781583	571835727	/nfs/dbraw/zinc/83/57/27/571835727.db2.gz	RYEQDBJAVSWVOI-DIOQHWEISA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]1(C=O)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784046	571841330	/nfs/dbraw/zinc/84/13/30/571841330.db2.gz	ODFFXPNOCMSXHG-DNGYYXDUSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100781586	571835749	/nfs/dbraw/zinc/83/57/49/571835749.db2.gz	RYEQDBJAVSWVOI-AKUKFJLPSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]1(C=O)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784050	208381228	/nfs/dbraw/zinc/38/12/28/208381228.db2.gz	ODFFXPNOCMSXHG-ABKVWSIKSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
Cc1ccc(NC(=O)C([O-])=C([C@@H]2[C@@H](C)CC(=O)[C@H]2CC(=O)[O-])[N+](=O)[O-])cc1	ZINC000017211155	207088545	/nfs/dbraw/zinc/08/85/45/207088545.db2.gz	KZLHZZIAHWCXEC-XOPPTJLZSA-N	-2	0	376.365	1.464	1	30		GDEFRL
Cc1ccc(C)c(NC(=O)C([O-])=C([C@@H]2[C@H](C)CC(=O)[C@H]2CC(=O)[O-])[N+](=O)[O-])c1	ZINC000017211161	207087900	/nfs/dbraw/zinc/08/79/00/207087900.db2.gz	UYRYFMRTULQKHF-SKNMWMDOSA-N	-2	0	390.392	1.772	1	30		GDEFRL
Cc1ccc(NC(=O)C([O-])=C([C@@H]2[C@H](C)CC(=O)[C@H]2CC(=O)[O-])[N+](=O)[O-])cc1	ZINC000017211152	207088001	/nfs/dbraw/zinc/08/80/01/207088001.db2.gz	KZLHZZIAHWCXEC-NODPJGRNSA-N	-2	0	376.365	1.464	1	30		GDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784004	208381423	/nfs/dbraw/zinc/38/14/23/208381423.db2.gz	CUTYINBLQKKDCO-HKNXHDJXSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=CCNC(=S)[N-]S(=O)(=O)c1ccc(-n2nc(C(=O)[O-])cc2C)cc1	ZINC000169336432	209184225	/nfs/dbraw/zinc/18/42/25/209184225.db2.gz	STFKKFDXQKMQFK-UHFFFAOYSA-N	-2	0	380.451	1.218	1	30		GDEFRL
O=C([O-])C1=CC(=CC=[NH+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000085643547	291111935	/nfs/dbraw/zinc/11/19/35/291111935.db2.gz	CQWNOOILWHAPES-BCMDPNSZSA-N	-2	0	396.379	1.313	1	30	biogenic,in-vitro	GDEFRL
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]1(C=O)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784052	211392740	/nfs/dbraw/zinc/39/27/40/211392740.db2.gz	ODFFXPNOCMSXHG-OINYFDOUSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]1(C=O)C[C@@H](O)C[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784007	211393081	/nfs/dbraw/zinc/39/30/81/211393081.db2.gz	CUTYINBLQKKDCO-DIOQHWEISA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]1(C=O)C[C@@H](O)C[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784008	211392031	/nfs/dbraw/zinc/39/20/31/211392031.db2.gz	CUTYINBLQKKDCO-AKUKFJLPSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784048	211392087	/nfs/dbraw/zinc/39/20/87/211392087.db2.gz	ODFFXPNOCMSXHG-QTSSHKATSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]1(C=O)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100781589	571835733	/nfs/dbraw/zinc/83/57/33/571835733.db2.gz	RYEQDBJAVSWVOI-VETSTEPTSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
Cc1ccc(C)c(NC(=O)C([O-])=C([C@H]2[C@@H](CC(=O)[O-])C(=O)C[C@@H]2C)[N+](=O)[O-])c1	ZINC000017211167	221380546	/nfs/dbraw/zinc/38/05/46/221380546.db2.gz	UYRYFMRTULQKHF-NQERCMRGSA-N	-2	0	390.392	1.772	1	30		GDEFRL
Cc1ccc(C)c(NC(=O)C([O-])=C([C@@H]2[C@@H](C)CC(=O)[C@H]2CC(=O)[O-])[N+](=O)[O-])c1	ZINC000017211164	221381074	/nfs/dbraw/zinc/38/10/74/221381074.db2.gz	UYRYFMRTULQKHF-SONRMIBWSA-N	-2	0	390.392	1.772	1	30		GDEFRL
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]1(C=O)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100781594	571835720	/nfs/dbraw/zinc/83/57/20/571835720.db2.gz	RYEQDBJAVSWVOI-LBLASXKNSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100784003	571841331	/nfs/dbraw/zinc/84/13/31/571841331.db2.gz	CUTYINBLQKKDCO-ANMPQPQJSA-N	-2	0	378.421	1.225	1	30	endogenous,in-man	GDEFRL
N#Cc1c([O-])n([N-]S(=O)(=O)c2ccccc2)c(=O)c(C#N)c1-c1ccccc1	ZINC000001650968	212251837	/nfs/dbraw/zinc/25/18/37/212251837.db2.gz	NIPKSNCJCLBEBO-UHFFFAOYSA-N	-2	0	392.396	1.897	1	30		GDEFRL
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013779378	212098402	/nfs/dbraw/zinc/09/84/02/212098402.db2.gz	BIWWMKYCSUXSIM-HOTGVXAUSA-N	-2	0	396.380	1.137	1	30		GDEFRL