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	552425533	/nfs/dbraw/zinc/42/55/33/552425533.db2.gz	STQGQHZAVUOBTE-XUMKSOJLSA-N	1	0	527.526	1.029	10	10	in-vitro	KDCERO
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000004165387	561694002	/nfs/dbraw/zinc/69/40/02/561694002.db2.gz	ZJBMQVPEJHVSQA-OCYVVMCSSA-N	1	0	585.606	1.864	10	10	in-vitro	KDCERO
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	561694204	/nfs/dbraw/zinc/69/42/04/561694204.db2.gz	ITSGNOIFAJAQHJ-BMFNZSJVSA-N	1	0	527.526	1.031	10	10	in-man	KDCERO
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000004654751	561695196	/nfs/dbraw/zinc/69/51/96/561695196.db2.gz	CADJZGPRUYOSGU-QWWLYEKJSA-N	1	0	557.552	1.261	10	10	in-vitro	KDCERO
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	561695139	/nfs/dbraw/zinc/69/51/39/561695139.db2.gz	XAMIMZAWZUSOPA-JIGXQNLBSA-N	1	0	513.543	1.850	10	10	in-vitro	KDCERO
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	552500309	/nfs/dbraw/zinc/50/03/09/552500309.db2.gz	CZQVKXODOPXMJQ-NXTQXODASA-N	1	0	541.553	1.419	10	10	in-vitro	KDCERO
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	561704409	/nfs/dbraw/zinc/70/44/09/561704409.db2.gz	STQGQHZAVUOBTE-GVTUGOAOSA-N	1	0	527.526	1.029	10	10		KDCERO
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	553520783	/nfs/dbraw/zinc/52/07/83/553520783.db2.gz	STQGQHZAVUOBTE-BUKPRVQWSA-N	1	0	527.526	1.029	10	10		KDCERO
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	554364614	/nfs/dbraw/zinc/36/46/14/554364614.db2.gz	KMSKQZKKOZQFFG-ZGMJFPCTSA-N	1	0	627.643	1.552	10	10		KDCERO
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	553643475	/nfs/dbraw/zinc/64/34/75/553643475.db2.gz	CZQVKXODOPXMJQ-XQHUCGAWSA-N	1	0	541.553	1.419	10	10	in-vitro	KDCERO
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	553659727	/nfs/dbraw/zinc/65/97/27/553659727.db2.gz	GKOUBQUQZFFVPW-BJRCHLRVSA-N	1	0	541.553	1.419	10	10	in-vitro	KDCERO
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	562825262	/nfs/dbraw/zinc/82/52/62/562825262.db2.gz	KMSKQZKKOZQFFG-SDSPNSJZSA-N	1	0	627.643	1.552	10	10		KDCERO
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	571449006	/nfs/dbraw/zinc/44/90/06/571449006.db2.gz	KMSKQZKKOZQFFG-CRXAHTIQSA-N	1	0	627.643	1.552	10	10		KDCERO
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	572197816	/nfs/dbraw/zinc/19/78/16/572197816.db2.gz	KMSKQZKKOZQFFG-QUARSXDUSA-N	1	0	627.643	1.552	10	10		KDCERO