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]1CCCN1Cc1ccc(Br)cc1[O-]	ZINC000691412009	968907576	/nfs/dbraw/zinc/90/75/76/968907576.db2.gz	BMQGHEGNSUGWDH-SNVBAGLBSA-N	-2	3	300.152	2.204	10	10		DECEHL
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1[O-]	ZINC000133756240	684222574	/nfs/dbraw/zinc/22/25/74/684222574.db2.gz	QUGCVAIMHYRIFK-UHFFFAOYSA-N	-2	3	312.278	2.240	10	10		DECEHL
Cc1cccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)c1	ZINC000187045616	625414890	/nfs/dbraw/zinc/41/48/90/625414890.db2.gz	NBKQZXGEJJZYMB-UHFFFAOYSA-N	-2	3	308.315	2.410	10	10		DECEHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1	ZINC000133760499	684222627	/nfs/dbraw/zinc/22/26/27/684222627.db2.gz	GMBQRENLCFHTPC-UHFFFAOYSA-N	-2	3	308.315	2.410	10	10		DECEHL
COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(O)c1O	ZINC000014644673	560223576	/nfs/dbraw/zinc/22/35/76/560223576.db2.gz	UGPOBASOHYMNAK-UHFFFAOYSA-N	-2	3	316.265	2.291	10	10	biogenic,in-vitro	DECEHL
COc1ccc(-c2oc3c(O)c([O-])cc([O-])c3c(=O)c2O)cc1	ZINC000014645196	401812361	/nfs/dbraw/zinc/81/23/61/401812361.db2.gz	JENUDBBUZMVAMW-UHFFFAOYSA-N	-2	3	316.265	2.291	10	10		DECEHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cc1	ZINC000013463978	625120199	/nfs/dbraw/zinc/12/01/99/625120199.db2.gz	YWBPUXMDZYMPBN-UHFFFAOYSA-N	-2	3	307.327	2.200	10	10		DECEHL
O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1cccs1	ZINC000033414028	401890813	/nfs/dbraw/zinc/89/08/13/401890813.db2.gz	LLHZAZQEASERBV-NWDGAFQWSA-N	-2	3	306.295	2.239	10	10		DECEHL
O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1cccs1	ZINC000033414028	401890816	/nfs/dbraw/zinc/89/08/16/401890816.db2.gz	LLHZAZQEASERBV-NWDGAFQWSA-N	-2	3	306.295	2.239	10	10		DECEHL
O=C([O-])[C@@H]1CCCN1Cc1ccc(Br)cc1[O-]	ZINC000691412007	976355151	/nfs/dbraw/zinc/35/51/51/976355151.db2.gz	BMQGHEGNSUGWDH-JTQLQIEISA-N	-2	3	300.152	2.204	10	10		DECEHL
COc1ccc(-c2cc(=O)c3c([O-])c(O)c([O-])c(O)c3o2)cc1	ZINC000014645342	401812491	/nfs/dbraw/zinc/81/24/91/401812491.db2.gz	UQSWLRUEVFEAAT-UHFFFAOYSA-N	-2	3	316.265	2.291	10	10		DECEHL
COc1cc2oc3cc([O-])c(O)cc3c([O-])c-2c(=O)c1OC	ZINC000014648876	401812975	/nfs/dbraw/zinc/81/29/75/401812975.db2.gz	TZKSXJLHDJMYHG-UHFFFAOYSA-N	-2	3	304.254	2.080	10	10		DECEHL
O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1ccccc1	ZINC000033414006	401890826	/nfs/dbraw/zinc/89/08/26/401890826.db2.gz	NJIIJQYEUFGWGS-UONOGXRCSA-N	-2	3	300.266	2.178	10	10		DECEHL
O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1ccccc1	ZINC000033414006	401890828	/nfs/dbraw/zinc/89/08/28/401890828.db2.gz	NJIIJQYEUFGWGS-UONOGXRCSA-N	-2	3	300.266	2.178	10	10		DECEHL
O=C([O-])CCN(Cc1ccccc1)C(=O)c1cccc(O)c1[O-]	ZINC000692422240	976461319	/nfs/dbraw/zinc/46/13/19/976461319.db2.gz	WFGUBXCPARATHT-UHFFFAOYSA-N	-2	3	315.325	2.215	10	10		DECEHL
COCc1ccc2c(c1[O-])C(=O)c1ccc([O-])c(OC)c1C2=O	ZINC000014811204	401813387	/nfs/dbraw/zinc/81/33/87/401813387.db2.gz	KKHLOCIPXRSWKM-UHFFFAOYSA-N	-2	3	314.293	2.028	10	10	biogenic,in-vitro	DECEHL