smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)[C@H](C(C)=O)[C@](C)(O)C3	ZINC000003872867	552421123	/nfs/dbraw/zinc/42/11/23/552421123.db2.gz	URTOHKHBNYPGQJ-SETSBSEESA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c5c(c(OC)c([O-])c6c(=O)cc(OC)c(c1c24)c65)C[C@@](C)(O)[C@H]3C(C)=O	ZINC000003872867	552421120	/nfs/dbraw/zinc/42/11/20/552421120.db2.gz	URTOHKHBNYPGQJ-SETSBSEESA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)[C@H](C(C)=O)[C@](C)(O)C3	ZINC000003872867	552421118	/nfs/dbraw/zinc/42/11/18/552421118.db2.gz	URTOHKHBNYPGQJ-SETSBSEESA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)[C@H](C(C)=O)[C@](C)(O)C3	ZINC000003872867	552421115	/nfs/dbraw/zinc/42/11/15/552421115.db2.gz	URTOHKHBNYPGQJ-SETSBSEESA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3	ZINC000005722524	552507367	/nfs/dbraw/zinc/50/73/67/552507367.db2.gz	BQJKVFXDDMQLBE-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5	biogenic,in-vitro	KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c5c(c(OC)c([O-])c6c(=O)cc(OC)c(c1c24)c65)C[C@](C)(O)[C@@H]3C(C)=O	ZINC000005722524	552507364	/nfs/dbraw/zinc/50/73/64/552507364.db2.gz	BQJKVFXDDMQLBE-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5	biogenic,in-vitro	KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3	ZINC000005722524	552507361	/nfs/dbraw/zinc/50/73/61/552507361.db2.gz	BQJKVFXDDMQLBE-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5	biogenic,in-vitro	KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3	ZINC000005722524	552507357	/nfs/dbraw/zinc/50/73/57/552507357.db2.gz	BQJKVFXDDMQLBE-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5	biogenic,in-vitro	KGBBHL
COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000009360596	553248675	/nfs/dbraw/zinc/24/86/75/553248675.db2.gz	WDNXYEDIYPHMHU-VABKMULXSA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000013751886	553488066	/nfs/dbraw/zinc/48/80/66/553488066.db2.gz	KYEKUJPSDLTDEW-FUDKSRODSA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000013806396	553491780	/nfs/dbraw/zinc/49/17/80/553491780.db2.gz	WDNXYEDIYPHMHU-VJBWXMMDSA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c1	ZINC000030848785	553857651	/nfs/dbraw/zinc/85/76/51/553857651.db2.gz	RTNBGQBUFJJATE-UHFFFAOYSA-N	-2	3	507.546	3.355	40	5		KGBBHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c(OC)c1	ZINC000044885663	554308114	/nfs/dbraw/zinc/30/81/14/554308114.db2.gz	NMBVFWDGEYYBKW-UHFFFAOYSA-N	-2	3	507.546	3.355	40	5		KGBBHL
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000096787034	553757226	/nfs/dbraw/zinc/75/72/26/553757226.db2.gz	KYEKUJPSDLTDEW-GIWBLDEGSA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000102725733	555021510	/nfs/dbraw/zinc/02/15/10/555021510.db2.gz	KYEKUJPSDLTDEW-QNWVGRARSA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000102725739	555021516	/nfs/dbraw/zinc/02/15/16/555021516.db2.gz	KYEKUJPSDLTDEW-FUPPJEDESA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102762986	193921428	/nfs/dbraw/zinc/92/14/28/193921428.db2.gz	WDNXYEDIYPHMHU-XPWALMASSA-N	-2	3	519.466	3.361	40	5		KGBBHL
COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3	ZINC000103665649	555461641	/nfs/dbraw/zinc/46/16/41/555461641.db2.gz	URTOHKHBNYPGQJ-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c5c(c(OC)c([O-])c6c(=O)cc(OC)c(c1c24)c65)C[C@](C)(O)[C@@H]3C(C)=O	ZINC000103665649	555461637	/nfs/dbraw/zinc/46/16/37/555461637.db2.gz	URTOHKHBNYPGQJ-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3	ZINC000103665649	555461634	/nfs/dbraw/zinc/46/16/34/555461634.db2.gz	URTOHKHBNYPGQJ-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5		KGBBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3	ZINC000103665649	555461631	/nfs/dbraw/zinc/46/16/31/555461631.db2.gz	URTOHKHBNYPGQJ-RNAHPLFWSA-N	-2	3	546.528	3.321	40	5		KGBBHL