smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](CO)NC(=O)c1cccc(O)c1O	ZINC000000901977	182286584	/nfs/dbraw/zinc/28/65/84/182286584.db2.gz	VDTYHTVHFIIEIL-LURJTMIESA-N	-1	0	241.199	-0.727	10	10	in-vivo	BBCERM
O=C([O-])CNC(=O)c1cccc(O)c1O	ZINC000006091711	386495369	/nfs/dbraw/zinc/49/53/69/386495369.db2.gz	QEQVYIIYYNYLHC-UHFFFAOYSA-N	-1	0	211.173	-0.088	10	10	in-vitro	BBCERM
O=C([O-])[C@@H](CO)NC(=O)c1cccc(O)c1O	ZINC000012502492	182324057	/nfs/dbraw/zinc/32/40/57/182324057.db2.gz	VDTYHTVHFIIEIL-ZCFIWIBFSA-N	-1	0	241.199	-0.727	10	10	in-vitro	BBCERM
O=CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	ZINC000013513477	182853943	/nfs/dbraw/zinc/85/39/43/182853943.db2.gz	KIEQAQLZGVWIBK-ZETCQYMHSA-N	-1	0	225.200	-0.161	10	10		BBCERM
O=C([O-])[C@@H](O)c1cc(O)c(O)c(O)c1	ZINC000039096143	343382674	/nfs/dbraw/zinc/38/26/74/343382674.db2.gz	GKNXKVFCNOWHDA-LURJTMIESA-N	-1	0	200.146	-0.079	10	10		BBCERM
O=C([O-])[C@H](O)c1cc(O)c(O)c(O)c1	ZINC000039096144	343382422	/nfs/dbraw/zinc/38/24/22/343382422.db2.gz	GKNXKVFCNOWHDA-ZCFIWIBFSA-N	-1	0	200.146	-0.079	10	10		BBCERM
O=C([O-])[C@@H](O)Oc1cccc(O)c1O	ZINC000039096181	343382612	/nfs/dbraw/zinc/38/26/12/343382612.db2.gz	VDJNLIJXWMYFDF-QMMMGPOBSA-N	-1	0	200.146	-0.120	10	10		BBCERM
O=C([O-])[C@H](O)Oc1cccc(O)c1O	ZINC000039096183	343382590	/nfs/dbraw/zinc/38/25/90/343382590.db2.gz	VDJNLIJXWMYFDF-MRVPVSSYSA-N	-1	0	200.146	-0.120	10	10		BBCERM
O=S(=O)([O-])[C@H](O)c1ccc(O)c(O)c1	ZINC000039098216	182902574	/nfs/dbraw/zinc/90/25/74/182902574.db2.gz	IKVJKXGKNZALCI-ZETCQYMHSA-N	-1	0	220.202	-0.024	10	10		BBCERM
O=S(=O)([O-])[C@@H](O)c1ccc(O)c(O)c1	ZINC000039098218	343382336	/nfs/dbraw/zinc/38/23/36/343382336.db2.gz	IKVJKXGKNZALCI-SSDOTTSWSA-N	-1	0	220.202	-0.024	10	10		BBCERM
O=S(=O)([O-])c1c(O)c(O)cc(O)c1O	ZINC000039098474	188290657	/nfs/dbraw/zinc/29/06/57/188290657.db2.gz	IQSNOBRLEUDOAF-UHFFFAOYSA-N	-1	0	222.174	-0.244	10	10		BBCERM
O=C(NCc1nc[nH]n1)c1cc([O-])[nH]c(=O)c1	ZINC000103063777	182276063	/nfs/dbraw/zinc/27/60/63/182276063.db2.gz	JCYNYMQMHUOHGD-UHFFFAOYSA-N	-1	0	235.203	-0.459	10	10		BBCERM
O=C([O-])CNC(=O)c1ccc(O)c(O)c1	ZINC000142447986	259358867	/nfs/dbraw/zinc/35/88/67/259358867.db2.gz	QVGDKHUNWDVPOR-UHFFFAOYSA-N	-1	0	211.173	-0.088	10	10		BBCERM
O=C1[N-]C(=O)C(=Cc2cc(O)ccc2O)C(=O)N1	ZINC000200024609	347786406	/nfs/dbraw/zinc/78/64/06/347786406.db2.gz	YOCYNBZDCMVFBF-UHFFFAOYSA-N	-1	0	248.194	-0.153	10	10		BBCERM
CN1C(=O)C(=CNCC(=O)[O-])SC1=S	ZINC000618254743	356469077	/nfs/dbraw/zinc/46/90/77/356469077.db2.gz	HQQJLFIKGVYQNU-RQOWECAXSA-N	-1	0	232.286	-0.008	10	10		BBCERM
CC(=O)NC1=NC(=O)C(=CNCC(=O)[O-])S1	ZINC000618255263	356468994	/nfs/dbraw/zinc/46/89/94/356468994.db2.gz	UJJXISODYQRQHI-DJWKRKHSSA-N	-1	0	243.244	-0.733	10	10		BBCERM