smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(Cn2c([N-]N=C3C(=O)[N-]C(=O)NC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000001898902	568742223	/nfs/dbraw/zinc/74/22/23/568742223.db2.gz	JCLZCNFJUQDFRX-UHFFFAOYSA-N	-2	3	438.404	-0.031	50	30		IBEAHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000004059755	556528118	/nfs/dbraw/zinc/52/81/18/556528118.db2.gz	OFVLGDICTFRJMM-RUTVZWRASA-N	-2	3	444.440	-0.214	50	30	world	IBEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000004059755	556528115	/nfs/dbraw/zinc/52/81/15/556528115.db2.gz	OFVLGDICTFRJMM-RUTVZWRASA-N	-2	3	444.440	-0.214	50	30	world	IBEAHL
CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004215819	555976695	/nfs/dbraw/zinc/97/66/95/555976695.db2.gz	OFVLGDICTFRJMM-PMXORCKASA-N	-2	3	444.440	-0.214	50	30	in-man	IBEAHL
CN(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004215819	555976693	/nfs/dbraw/zinc/97/66/93/555976693.db2.gz	OFVLGDICTFRJMM-PMXORCKASA-N	-2	3	444.440	-0.214	50	30	in-man	IBEAHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000004807269	562943613	/nfs/dbraw/zinc/94/36/13/562943613.db2.gz	OFVLGDICTFRJMM-IRJIAJLHSA-N	-2	3	444.440	-0.214	50	30		IBEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000004807269	562943612	/nfs/dbraw/zinc/94/36/12/562943612.db2.gz	OFVLGDICTFRJMM-IRJIAJLHSA-N	-2	3	444.440	-0.214	50	30		IBEAHL
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000008681705	556199244	/nfs/dbraw/zinc/19/92/44/556199244.db2.gz	JBIWCJUYHHGXTC-ZANMZITMSA-N	-2	3	444.440	-0.348	50	30	biogenic	IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000013783443	557836564	/nfs/dbraw/zinc/83/65/64/557836564.db2.gz	MHIGBKBJSQVXNH-MLIDHKFDSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000013783443	557836563	/nfs/dbraw/zinc/83/65/63/557836563.db2.gz	MHIGBKBJSQVXNH-MLIDHKFDSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000016248871	556594521	/nfs/dbraw/zinc/59/45/21/556594521.db2.gz	JBIWCJUYHHGXTC-NYGPLGGXSA-N	-2	3	444.440	-0.348	50	30	biogenic	IBEAHL
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000016248873	556594477	/nfs/dbraw/zinc/59/44/77/556594477.db2.gz	JBIWCJUYHHGXTC-HKRBQSTLSA-N	-2	3	444.440	-0.348	50	30	biogenic	IBEAHL
Cn1c2nc([N-]N=C3C(=O)[N-]C(=O)NC3=O)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000017251568	557043122	/nfs/dbraw/zinc/04/31/22/557043122.db2.gz	FKIXRBUEBRFTAT-UHFFFAOYSA-N	-2	3	442.367	-0.405	50	30		IBEAHL
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21	ZINC000021984604	525716247	/nfs/dbraw/zinc/71/62/47/525716247.db2.gz	JBIWCJUYHHGXTC-ACUBJMGKSA-N	-2	3	444.440	-0.348	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000025072404	569587287	/nfs/dbraw/zinc/58/72/87/569587287.db2.gz	MHIGBKBJSQVXNH-LCGMSONLSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000025072404	569587286	/nfs/dbraw/zinc/58/72/86/569587286.db2.gz	MHIGBKBJSQVXNH-LCGMSONLSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000035883781	518669248	/nfs/dbraw/zinc/66/92/48/518669248.db2.gz	MHIGBKBJSQVXNH-DZZAAQMJSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000035883781	518669246	/nfs/dbraw/zinc/66/92/46/518669246.db2.gz	MHIGBKBJSQVXNH-DZZAAQMJSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000084441937	568928592	/nfs/dbraw/zinc/92/85/92/568928592.db2.gz	OFVLGDICTFRJMM-WESIUVDSSA-N	-2	3	444.440	-0.214	50	30	biogenic,fda	IBEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000084441937	568928589	/nfs/dbraw/zinc/92/85/89/568928589.db2.gz	OFVLGDICTFRJMM-WESIUVDSSA-N	-2	3	444.440	-0.214	50	30	biogenic,fda	IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000085650610	518668339	/nfs/dbraw/zinc/66/83/39/518668339.db2.gz	MHIGBKBJSQVXNH-IWVLMIASSA-N	-2	3	442.424	-0.438	50	30	biogenic,world	IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000085650610	518668334	/nfs/dbraw/zinc/66/83/34/518668334.db2.gz	MHIGBKBJSQVXNH-IWVLMIASSA-N	-2	3	442.424	-0.438	50	30	biogenic,world	IBEAHL
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000106046010	557137794	/nfs/dbraw/zinc/13/77/94/557137794.db2.gz	JBIWCJUYHHGXTC-HEMWUFRKSA-N	-2	3	444.440	-0.348	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000169296007	518668928	/nfs/dbraw/zinc/66/89/28/518668928.db2.gz	MHIGBKBJSQVXNH-HWLDRHTQSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000169296007	518668920	/nfs/dbraw/zinc/66/89/20/518668920.db2.gz	MHIGBKBJSQVXNH-HWLDRHTQSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000227256849	568885738	/nfs/dbraw/zinc/88/57/38/568885738.db2.gz	JBIWCJUYHHGXTC-ICIOMLFKSA-N	-2	3	444.440	-0.348	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000239159538	568910627	/nfs/dbraw/zinc/91/06/27/568910627.db2.gz	MHIGBKBJSQVXNH-BMWPDRKBSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000239159538	568910626	/nfs/dbraw/zinc/91/06/26/568910626.db2.gz	MHIGBKBJSQVXNH-BMWPDRKBSA-N	-2	3	442.424	-0.438	50	30		IBEAHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000239173596	568910648	/nfs/dbraw/zinc/91/06/48/568910648.db2.gz	OFVLGDICTFRJMM-LPNAGEDFSA-N	-2	3	444.440	-0.214	50	30	world	IBEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000239173596	568910646	/nfs/dbraw/zinc/91/06/46/568910646.db2.gz	OFVLGDICTFRJMM-LPNAGEDFSA-N	-2	3	444.440	-0.214	50	30	world	IBEAHL
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000239322021	568911237	/nfs/dbraw/zinc/91/12/37/568911237.db2.gz	JBIWCJUYHHGXTC-HDPJUZMGSA-N	-2	3	444.440	-0.348	50	30		IBEAHL
CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000575338663	568884617	/nfs/dbraw/zinc/88/46/17/568884617.db2.gz	OFVLGDICTFRJMM-VOXZOARGSA-N	-2	3	444.440	-0.214	50	30		IBEAHL
CN(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000575338663	568884616	/nfs/dbraw/zinc/88/46/16/568884616.db2.gz	OFVLGDICTFRJMM-VOXZOARGSA-N	-2	3	444.440	-0.214	50	30		IBEAHL