smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000003995925	552425535	/nfs/dbraw/zinc/42/55/35/552425535.db2.gz	STQGQHZAVUOBTE-XUMKSOJLSA-N	0	3	527.526	1.029	10	10	in-vitro	KDCEHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])C[C@H](C)O1	ZINC000004213150	561694208	/nfs/dbraw/zinc/69/42/08/561694208.db2.gz	ITSGNOIFAJAQHJ-BMFNZSJVSA-N	0	3	527.526	1.031	10	10	in-man	KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])C[C@H](C)O1	ZINC000004213150	561694206	/nfs/dbraw/zinc/69/42/06/561694206.db2.gz	ITSGNOIFAJAQHJ-BMFNZSJVSA-N	0	3	527.526	1.031	10	10	in-man	KDCEHN
CC[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000004654753	561695141	/nfs/dbraw/zinc/69/51/41/561695141.db2.gz	XAMIMZAWZUSOPA-JIGXQNLBSA-N	0	3	513.543	1.850	10	10	in-vitro	KDCEHN
CCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000005385090	552500313	/nfs/dbraw/zinc/50/03/13/552500313.db2.gz	CZQVKXODOPXMJQ-NXTQXODASA-N	0	3	541.553	1.419	10	10	in-vitro	KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000008035323	561704411	/nfs/dbraw/zinc/70/44/11/561704411.db2.gz	STQGQHZAVUOBTE-GVTUGOAOSA-N	0	3	527.526	1.029	10	10		KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000014806502	553520786	/nfs/dbraw/zinc/52/07/86/553520786.db2.gz	STQGQHZAVUOBTE-BUKPRVQWSA-N	0	3	527.526	1.029	10	10		KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@@H](C)O1	ZINC000058482470	554364620	/nfs/dbraw/zinc/36/46/20/554364620.db2.gz	KMSKQZKKOZQFFG-ZGMJFPCTSA-N	0	3	627.643	1.552	10	10		KDCEHN
CCC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000072132410	553643479	/nfs/dbraw/zinc/64/34/79/553643479.db2.gz	CZQVKXODOPXMJQ-XQHUCGAWSA-N	0	3	541.553	1.419	10	10	in-vitro	KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(CC(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000077292587	553659731	/nfs/dbraw/zinc/65/97/31/553659731.db2.gz	GKOUBQUQZFFVPW-BJRCHLRVSA-N	0	3	541.553	1.419	10	10	in-vitro	KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@@H](C)O1	ZINC000105397411	562825263	/nfs/dbraw/zinc/82/52/63/562825263.db2.gz	KMSKQZKKOZQFFG-SDSPNSJZSA-N	0	3	627.643	1.552	10	10		KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@H](C)O1	ZINC000135981884	571449008	/nfs/dbraw/zinc/44/90/08/571449008.db2.gz	KMSKQZKKOZQFFG-CRXAHTIQSA-N	0	3	627.643	1.552	10	10		KDCEHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@@H]2CCCCO2)[C@@H](C)O1	ZINC000242547608	572197820	/nfs/dbraw/zinc/19/78/20/572197820.db2.gz	KMSKQZKKOZQFFG-QUARSXDUSA-N	0	3	627.643	1.552	10	10		KDCEHN