smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([N-]c1ccc([O-])c(Br)c1)c1ccccc1	ZINC000000285142	471343535	/nfs/dbraw/zinc/34/35/35/471343535.db2.gz	PWPOHFCGLKSYCI-UHFFFAOYSA-N	-2	3	328.187	2.956	50	10		EFCAHL
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1[O-]	ZINC000001189662	471382094	/nfs/dbraw/zinc/38/20/94/471382094.db2.gz	SHLGFNMWSDCHHW-YWEYNIOJSA-N	-2	3	346.227	2.652	50	10		EFCAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000100498371	544560618	/nfs/dbraw/zinc/56/06/18/544560618.db2.gz	NLBCELJQHBEUJT-GDNBJRDFSA-N	-2	3	337.335	2.809	50	10		EFCAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1C	ZINC000000073671	471319272	/nfs/dbraw/zinc/31/92/72/471319272.db2.gz	GQOWDTZNHWFOPH-UHFFFAOYSA-N	-2	3	335.381	2.816	50	10		EFCAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c(C)c1	ZINC000000073677	471319412	/nfs/dbraw/zinc/31/94/12/471319412.db2.gz	KEQHMHOXZFBGJU-UHFFFAOYSA-N	-2	3	335.381	2.816	50	10		EFCAHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)ccc1Cl	ZINC000002550733	206386418	/nfs/dbraw/zinc/38/64/18/206386418.db2.gz	LTMPRTMEHNNTIQ-UHFFFAOYSA-N	-2	3	327.745	2.545	50	10		EFCAHL
O=c1[nH]nc2[n-]c3c(c(-c4ccc([O-])c(O)c4)c1-2)C(=O)c1ccccc1-3	ZINC000018196155	285018896	/nfs/dbraw/zinc/01/88/96/285018896.db2.gz	SQLSIDFAENUMRB-UHFFFAOYSA-N	-2	3	345.314	2.953	50	10		EFCAHL
O=c1cc(-c2cc3ccc([O-])cc3oc2=O)c2ccc([O-])c(O)c2o1	ZINC000002131332	471403295	/nfs/dbraw/zinc/40/32/95/471403295.db2.gz	GVSITYBAGZWOBM-UHFFFAOYSA-N	-2	3	338.271	2.683	50	10	biogenic	EFCAHL
COc1cc(Br)c([O-])c(C=C2SC(=S)[N-]C2=O)c1	ZINC000013563162	471832609	/nfs/dbraw/zinc/83/26/09/471832609.db2.gz	NEHKSLXTGXFCJD-BAQGIRSFSA-N	-2	3	346.227	2.652	50	10		EFCAHL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1	ZINC000004078525	210115503	/nfs/dbraw/zinc/11/55/03/210115503.db2.gz	JASNKLDWZAYCSW-UHFFFAOYSA-N	-2	3	328.733	2.755	50	10		EFCAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O	ZINC000000207292	471334154	/nfs/dbraw/zinc/33/41/54/471334154.db2.gz	DHLFFNPMCZSVGI-UHFFFAOYSA-N	-2	3	327.745	2.545	50	10		EFCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1[O-]	ZINC000016195036	471928569	/nfs/dbraw/zinc/92/85/69/471928569.db2.gz	KFNUKOIHAILMFC-GHXNOFRVSA-N	-2	3	344.754	2.516	50	10		EFCAHL