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(=O)CO)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000003830729	552419197	/nfs/dbraw/zinc/41/91/97/552419197.db2.gz	AOJJSUZBOXZQNB-ZGHKRRCESA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
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](C)O1	ZINC000003830730	552419169	/nfs/dbraw/zinc/41/91/69/552419169.db2.gz	AOJJSUZBOXZQNB-MFNXJEGDSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
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](C)O1	ZINC000003830731	552419203	/nfs/dbraw/zinc/41/92/03/552419203.db2.gz	AOJJSUZBOXZQNB-UURIJNAVSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
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](C)O1	ZINC000003830732	552419175	/nfs/dbraw/zinc/41/91/75/552419175.db2.gz	AOJJSUZBOXZQNB-ROBWJDMWSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
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](C)O1	ZINC000003954475	552423954	/nfs/dbraw/zinc/42/39/54/552423954.db2.gz	AOJJSUZBOXZQNB-CEDKXOAUSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
CCC(=O)OCC(=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	ZINC000005104664	552493696	/nfs/dbraw/zinc/49/36/96/552493696.db2.gz	JVIBQTPDGKKAIB-ZAYRGIDDSA-N	0	3	599.589	0.962	40	10		KCCBHN
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](C)O1	ZINC000008035327	552983982	/nfs/dbraw/zinc/98/39/82/552983982.db2.gz	AOJJSUZBOXZQNB-PZFSKNLTSA-N	0	3	543.525	0.001	40	10		KCCBHN
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](C)O1	ZINC000011616200	553339507	/nfs/dbraw/zinc/33/95/07/553339507.db2.gz	AOJJSUZBOXZQNB-OUSUFOHXSA-N	0	3	543.525	0.001	40	10		KCCBHN
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](C)O1	ZINC000011616201	553339581	/nfs/dbraw/zinc/33/95/81/553339581.db2.gz	AOJJSUZBOXZQNB-NIIZNPJHSA-N	0	3	543.525	0.001	40	10		KCCBHN
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](C)O1	ZINC000017654225	553598997	/nfs/dbraw/zinc/59/89/97/553598997.db2.gz	AOJJSUZBOXZQNB-QGHLZFFLSA-N	0	3	543.525	0.001	40	10	aggregator	KCCBHN
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](C)O1	ZINC000027640798	553835699	/nfs/dbraw/zinc/83/56/99/553835699.db2.gz	AOJJSUZBOXZQNB-BLYMWMEMSA-N	0	3	543.525	0.001	40	10		KCCBHN
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](C)O1	ZINC000027640803	553835838	/nfs/dbraw/zinc/83/58/38/553835838.db2.gz	AOJJSUZBOXZQNB-XMAKMXSVSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
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](C)O1	ZINC000029332500	553844606	/nfs/dbraw/zinc/84/46/06/553844606.db2.gz	AOJJSUZBOXZQNB-NKKDNBHFSA-N	0	3	543.525	0.001	40	10		KCCBHN
CCOC(OCC)C(=O)OCC(=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	ZINC000040163294	554282413	/nfs/dbraw/zinc/28/24/13/554282413.db2.gz	XZSRRNFBEIOBDA-YBDJQKLYSA-N	0	3	673.668	0.951	40	10		KCCBHN
CCOC(OCC)C(=O)OCC(=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	ZINC000040163295	554282456	/nfs/dbraw/zinc/28/24/56/554282456.db2.gz	XZSRRNFBEIOBDA-AYJXDXPLSA-N	0	3	673.668	0.951	40	10		KCCBHN
CCOC(OCC)C(=O)OCC(=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	ZINC000040163296	554282482	/nfs/dbraw/zinc/28/24/82/554282482.db2.gz	XZSRRNFBEIOBDA-XNUARTNZSA-N	0	3	673.668	0.951	40	10		KCCBHN
CCOC(OCC)C(=O)OCC(=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	ZINC000040163297	554282531	/nfs/dbraw/zinc/28/25/31/554282531.db2.gz	XZSRRNFBEIOBDA-WXQVFAGXSA-N	0	3	673.668	0.951	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000060183584	554502736	/nfs/dbraw/zinc/50/27/36/554502736.db2.gz	HJEZFVLKJYFNQW-ZHFMPAJASA-N	0	3	529.542	0.821	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000060183585	554502813	/nfs/dbraw/zinc/50/28/13/554502813.db2.gz	HJEZFVLKJYFNQW-AKUVFSMYSA-N	0	3	529.542	0.821	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000060183587	554502726	/nfs/dbraw/zinc/50/27/26/554502726.db2.gz	HJEZFVLKJYFNQW-ZWGLYWEOSA-N	0	3	529.542	0.821	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000060183589	554502759	/nfs/dbraw/zinc/50/27/59/554502759.db2.gz	HJEZFVLKJYFNQW-XGDSUKHNSA-N	0	3	529.542	0.821	40	10		KCCBHN
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N3CCNCC3)cc1CNCC2=O)NCCN1CCOCC1	ZINC000067878986	554534556	/nfs/dbraw/zinc/53/45/56/554534556.db2.gz	BVERDQKFNCOCIA-UTTFWXOASA-N	0	3	540.709	0.438	40	10		KCCBHN
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](C)O1	ZINC000076945310	553654438	/nfs/dbraw/zinc/65/44/38/553654438.db2.gz	AOJJSUZBOXZQNB-IAJIOVCTSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000095749695	553712796	/nfs/dbraw/zinc/71/27/96/553712796.db2.gz	JQWTYSBYFQTQGG-NDAQAYMYSA-N	0	3	612.632	0.341	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000095749696	553713283	/nfs/dbraw/zinc/71/32/83/553713283.db2.gz	JQWTYSBYFQTQGG-SAEJABOZSA-N	0	3	612.632	0.341	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000095749697	553713306	/nfs/dbraw/zinc/71/33/06/553713306.db2.gz	JQWTYSBYFQTQGG-KFGCNRBQSA-N	0	3	612.632	0.341	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000095749698	553713310	/nfs/dbraw/zinc/71/33/10/553713310.db2.gz	JQWTYSBYFQTQGG-DUPCWEGSSA-N	0	3	612.632	0.341	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000095749712	553713301	/nfs/dbraw/zinc/71/33/01/553713301.db2.gz	KXAYNEKSZHDBGO-LOGLVVABSA-N	0	3	527.526	0.886	40	10		KCCBHN
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NCCN1CCOCC1	ZINC000100035074	554187926	/nfs/dbraw/zinc/18/79/26/554187926.db2.gz	BVERDQKFNCOCIA-DRYSHGSZSA-N	0	3	540.709	0.438	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@H](C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000100504461	554407295	/nfs/dbraw/zinc/40/72/95/554407295.db2.gz	KXAYNEKSZHDBGO-VPNWLMQASA-N	0	3	527.526	0.886	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000103651509	555460995	/nfs/dbraw/zinc/46/09/95/555460995.db2.gz	HJEZFVLKJYFNQW-BDKNZTIZSA-N	0	3	529.542	0.821	40	10		KCCBHN
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](C)O1	ZINC000103940460	571370321	/nfs/dbraw/zinc/37/03/21/571370321.db2.gz	AOJJSUZBOXZQNB-WHQJUILHSA-N	0	3	543.525	0.001	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104135437	571374551	/nfs/dbraw/zinc/37/45/51/571374551.db2.gz	BLBUCDKAANQBPH-BWXZRSJMSA-N	0	3	585.562	0.572	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104135441	571374620	/nfs/dbraw/zinc/37/46/20/571374620.db2.gz	BLBUCDKAANQBPH-ADXFCMBGSA-N	0	3	585.562	0.572	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000104135445	571374567	/nfs/dbraw/zinc/37/45/67/571374567.db2.gz	BLBUCDKAANQBPH-OFLAVMTMSA-N	0	3	585.562	0.572	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000104135446	571374608	/nfs/dbraw/zinc/37/46/08/571374608.db2.gz	BLBUCDKAANQBPH-XLCNCFELSA-N	0	3	585.562	0.572	40	10		KCCBHN
CCC(=O)OCC(=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	ZINC000104135453	571374523	/nfs/dbraw/zinc/37/45/23/571374523.db2.gz	JVIBQTPDGKKAIB-BMXKRLJZSA-N	0	3	599.589	0.962	40	10		KCCBHN
CCC(=O)OCC(=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	ZINC000104135455	571374618	/nfs/dbraw/zinc/37/46/18/571374618.db2.gz	JVIBQTPDGKKAIB-WIDDVAAOSA-N	0	3	599.589	0.962	40	10		KCCBHN
CCC(=O)OCC(=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	ZINC000104135461	571374605	/nfs/dbraw/zinc/37/46/05/571374605.db2.gz	JVIBQTPDGKKAIB-WPZUSYRZSA-N	0	3	599.589	0.962	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCN(C)CC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104184570	571376243	/nfs/dbraw/zinc/37/62/43/571376243.db2.gz	GFGVYRFMNVPWFP-URNGZZJTSA-N	0	3	625.675	0.256	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCN(C)CC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104184576	571376209	/nfs/dbraw/zinc/37/62/09/571376209.db2.gz	GFGVYRFMNVPWFP-RJZSXEEXSA-N	0	3	625.675	0.256	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCN(C)CC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000104184579	571376252	/nfs/dbraw/zinc/37/62/52/571376252.db2.gz	GFGVYRFMNVPWFP-ARAXPWKSSA-N	0	3	625.675	0.256	40	10		KCCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCN(C)CC1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000104184582	571376240	/nfs/dbraw/zinc/37/62/40/571376240.db2.gz	GFGVYRFMNVPWFP-WKYABUKWSA-N	0	3	625.675	0.256	40	10		KCCBHN
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](C)O1	ZINC000247720803	572243663	/nfs/dbraw/zinc/24/36/63/572243663.db2.gz	AOJJSUZBOXZQNB-ZKLGHBBCSA-N	0	3	543.525	0.001	40	10		KCCBHN
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](C)O1	ZINC000247991047	572251441	/nfs/dbraw/zinc/25/14/41/572251441.db2.gz	AOJJSUZBOXZQNB-RPKLURCBSA-N	0	3	543.525	0.001	40	10	in-vitro	KCCBHN