smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=CNN=C(CCC(=O)[O-])C(=O)[O-]	72399857	169364692	/nfs/dbraw/zinc/36/46/92/169364692.db2.gz	ZMMIQVLVCFMWDD-NFUDMSOPSA-N	-2	0	188.139	-0.087	10	10	in-vitro	ABCERL
O=CNN=C(CCC(=O)[O-])C(=O)[O-]	72399856	169365187	/nfs/dbraw/zinc/36/51/87/169365187.db2.gz	ZMMIQVLVCFMWDD-JMRMDATBSA-N	-2	0	188.139	-0.087	10	10	in-vitro	ABCERL
O=C1c2nc[n-]c2C(=O)c2[n-]cnc21	143968117	171159902	/nfs/dbraw/zinc/15/99/02/171159902.db2.gz	PNBDXKUYTMQOMX-UHFFFAOYSA-N	-2	0	188.146	-0.092	10	10		ABCERL
N#C[N-]C(=O)c1cc([O-])[nH]c(=O)c1	575540623	352604211	/nfs/dbraw/zinc/60/42/11/352604211.db2.gz	FEJBQIJNESWYHY-UHFFFAOYSA-N	-2	0	179.135	-0.296	10	10		ABCERL
O=C([O-])C(=S)C(=O)[O-]	104732279	573220633	/nfs/dbraw/zinc/22/06/33/573220633.db2.gz	XJPBDPYZIBWWFP-UHFFFAOYSA-N	-2	0	134.112	-0.475	10	10		ABCERL
O=C([O-])C=NNCC(=O)[O-]	111370894	574014643	/nfs/dbraw/zinc/01/46/43/574014643.db2.gz	AAQIWXJCZOETSQ-AATRIKPKSA-N	-2	0	146.102	-0.392	10	10		ABCERL
Nc1cc([O-])[n-]c(=O)c1[N+](=O)[O-]	687728332	571900611	/nfs/dbraw/zinc/90/06/11/571900611.db2.gz	XCAQOLLNXGPTBN-UHFFFAOYSA-N	-2	0	171.112	-0.017	10	10		ABCERL
O=P([O-])([O-])c1ccc(O)c(O)c1	35029433	572117937	/nfs/dbraw/zinc/11/79/37/572117937.db2.gz	IMVHSTYPHBIRLJ-UHFFFAOYSA-N	-2	0	190.091	-0.099	10	10		ABCERL
O=C([O-])C=NNCC(=O)[O-]	104717436	573217727	/nfs/dbraw/zinc/21/77/27/573217727.db2.gz	AAQIWXJCZOETSQ-WAYWQWQTSA-N	-2	0	146.102	-0.392	10	10		ABCERL
CC(=O)C(=O)COP(=O)([O-])[O-]	238043952	573723220	/nfs/dbraw/zinc/72/32/20/573723220.db2.gz	CIIBKFBFZRAXIK-UHFFFAOYSA-N	-2	0	182.068	-0.746	10	10		ABCERL