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)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC2	ZINC000005733706	204148649	/nfs/dbraw/zinc/14/86/49/204148649.db2.gz	IWCWQNVIUXZOMJ-DFQSSKMNSA-N	-2	0	380.506	4.152	10	0		GIAERL
O=C([O-])c1cc2sc(-c3ccc(Br)cc3)nc2c(C(=O)[O-])c1	ZINC000073635658	205031132	/nfs/dbraw/zinc/03/11/32/205031132.db2.gz	PCUGYXGCMATMEC-UHFFFAOYSA-N	-2	0	378.203	4.122	10	0		GIAERL
O=C([O-])c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)[O-])c2O)c1O	ZINC000001504064	560180859	/nfs/dbraw/zinc/18/08/59/560180859.db2.gz	YYMVZEKRBXVTHD-UHFFFAOYSA-N	-2	0	388.375	4.391	10	0	in-vitro	GIAERL
O=C([O-])c1ccc(-c2ccc(Cl)cc2[N-]S(=O)(=O)c2ccccc2)o1	ZINC000226353612	231036906	/nfs/dbraw/zinc/03/69/06/231036906.db2.gz	ABSYWEFLPFUUDG-UHFFFAOYSA-N	-2	0	377.805	4.099	10	0		GIAERL
O=C(Nc1ccccc1[S-])c1cccc(C(=O)Nc2ccccc2[S-])n1	ZINC000034525032	206305340	/nfs/dbraw/zinc/30/53/40/206305340.db2.gz	RUQQEQDCOYGHIG-UHFFFAOYSA-N	-2	0	381.482	4.164	10	0		GIAERL
Nc1cccc(/C(=C\c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)C(=O)[O-])c1	ZINC000006716616	206294879	/nfs/dbraw/zinc/29/48/79/206294879.db2.gz	USURZSFXCSIVBV-YRNVUSSQSA-N	-2	0	391.210	4.380	10	0		GIAERL
CCCC[C@H](C(=O)[O-])[C@@](CCCC)(SC(=S)N(CC)CC)C(=O)[O-]	ZINC000090425715	208110753	/nfs/dbraw/zinc/11/07/53/208110753.db2.gz	RGNIAYPSFRSMCF-CXAGYDPISA-N	-2	0	377.572	4.251	10	0		GIAERL
O=S(=O)([O-])/C=C\CCCCCCCCCCCCCCS(=O)(=O)[O-]	ZINC000090741907	208115590	/nfs/dbraw/zinc/11/55/90/208115590.db2.gz	XTHOLTIVOCZNEY-SQFISAMPSA-N	-2	0	384.560	4.347	10	0		GIAERL
O=C([O-])C[C@@](O)(CCCCCCCc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758161	210088754	/nfs/dbraw/zinc/08/87/54/210088754.db2.gz	GCXDVRLDAYCIEZ-KRWDZBQOSA-N	-2	0	377.264	4.167	10	0		GIAERL
O=C([O-])c1c(O)c(Cc2cc3ccccc3c(C(=O)[O-])c2O)cc2ccccc21	ZINC000071789611	211062270	/nfs/dbraw/zinc/06/22/70/211062270.db2.gz	YEGPIIDITPNPQN-UHFFFAOYSA-N	-2	0	388.375	4.391	10	0		GIAERL
CCCC[C@@H](C(=O)[O-])[C@](CCCC)(SC(=S)N(CC)CC)C(=O)[O-]	ZINC000090425706	211187688	/nfs/dbraw/zinc/18/76/88/211187688.db2.gz	RGNIAYPSFRSMCF-GUYCJALGSA-N	-2	0	377.572	4.251	10	0		GIAERL
O=C([O-])c1ccc(-c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)o1	ZINC000226353548	231037128	/nfs/dbraw/zinc/03/71/28/231037128.db2.gz	ZWONTWUERILMJM-UHFFFAOYSA-N	-2	0	377.805	4.099	10	0		GIAERL
O=P([O-])([O-])NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	ZINC000003171605	570331591	/nfs/dbraw/zinc/33/15/91/570331591.db2.gz	CYDYZUYGIDNBTJ-UHFFFAOYSA-N	-2	0	398.075	4.242	10	0		GIAERL