smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=CC=CC(=C(c2c(O)n(C)c(=O)n(C)c2=O)c2c(O)n(C)c(=O)n(C)c2=O)C1=O	ZINC000001120554	555637683	/nfs/dbraw/zinc/63/76/83/555637683.db2.gz	XNSOXEQUUMEEEK-UHFFFAOYSA-N	0	2	428.401	-0.299	50	30		IBEALN
O=S(=O)(NCCO)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCO)ccc1-2	ZINC000001956085	555726591	/nfs/dbraw/zinc/72/65/91/555726591.db2.gz	ZQCXIUDJHILNAK-UHFFFAOYSA-N	0	2	441.487	-0.565	50	30		IBEALN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000008681705	556199242	/nfs/dbraw/zinc/19/92/42/556199242.db2.gz	JBIWCJUYHHGXTC-ZANMZITMSA-N	0	2	444.440	-0.348	50	30	biogenic	IBEALN
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000013783443	557836562	/nfs/dbraw/zinc/83/65/62/557836562.db2.gz	MHIGBKBJSQVXNH-MLIDHKFDSA-N	0	2	442.424	-0.438	50	30		IBEALN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000016248871	556594519	/nfs/dbraw/zinc/59/45/19/556594519.db2.gz	JBIWCJUYHHGXTC-NYGPLGGXSA-N	0	2	444.440	-0.348	50	30	biogenic	IBEALN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000016248873	556594475	/nfs/dbraw/zinc/59/44/75/556594475.db2.gz	JBIWCJUYHHGXTC-HKRBQSTLSA-N	0	2	444.440	-0.348	50	30	biogenic	IBEALN
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@H]21	ZINC000021984604	525716232	/nfs/dbraw/zinc/71/62/32/525716232.db2.gz	JBIWCJUYHHGXTC-ACUBJMGKSA-N	0	2	444.440	-0.348	50	30		IBEALN
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000025072404	569587285	/nfs/dbraw/zinc/58/72/85/569587285.db2.gz	MHIGBKBJSQVXNH-LCGMSONLSA-N	0	2	442.424	-0.438	50	30		IBEALN
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000035883781	518669239	/nfs/dbraw/zinc/66/92/39/518669239.db2.gz	MHIGBKBJSQVXNH-DZZAAQMJSA-N	0	2	442.424	-0.438	50	30		IBEALN
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000085650610	518668326	/nfs/dbraw/zinc/66/83/26/518668326.db2.gz	MHIGBKBJSQVXNH-IWVLMIASSA-N	0	2	442.424	-0.438	50	30	biogenic,world	IBEALN
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000106046010	557137791	/nfs/dbraw/zinc/13/77/91/557137791.db2.gz	JBIWCJUYHHGXTC-HEMWUFRKSA-N	0	2	444.440	-0.348	50	30		IBEALN
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000169296007	518668913	/nfs/dbraw/zinc/66/89/13/518668913.db2.gz	MHIGBKBJSQVXNH-HWLDRHTQSA-N	0	2	442.424	-0.438	50	30		IBEALN
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000227256849	568885736	/nfs/dbraw/zinc/88/57/36/568885736.db2.gz	JBIWCJUYHHGXTC-ICIOMLFKSA-N	0	2	444.440	-0.348	50	30		IBEALN
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000239159538	568910624	/nfs/dbraw/zinc/91/06/24/568910624.db2.gz	MHIGBKBJSQVXNH-BMWPDRKBSA-N	0	2	442.424	-0.438	50	30		IBEALN