smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc([O-])cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21	ZINC000003982136	565086526	/nfs/dbraw/zinc/08/65/26/565086526.db2.gz	DBOVHQOUSDWAPQ-WTONXPSSSA-N	-1	3	586.546	1.057	40	30	biogenic,in-vitro	KDEBHM
CN(C)c1cc(C[NH2+]CC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000004836283	552488386	/nfs/dbraw/zinc/48/83/86/552488386.db2.gz	JEECQCWWSTZDCK-IQZGDKDPSA-N	-1	3	556.660	1.322	40	30	investigational	KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000005085469	552493490	/nfs/dbraw/zinc/49/34/90/552493490.db2.gz	HUDHPOXZMUHYAB-DWPFOSFGSA-N	-1	3	542.541	1.290	40	30		KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000005085470	552493472	/nfs/dbraw/zinc/49/34/72/552493472.db2.gz	HUDHPOXZMUHYAB-WZDFSSAISA-N	-1	3	542.541	1.290	40	30		KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000005085471	552493456	/nfs/dbraw/zinc/49/34/56/552493456.db2.gz	HUDHPOXZMUHYAB-UDWCJFKDSA-N	-1	3	542.541	1.290	40	30		KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005085473	552493723	/nfs/dbraw/zinc/49/37/23/552493723.db2.gz	HUDHPOXZMUHYAB-JYBPCKLXSA-N	-1	3	542.541	1.290	40	30		KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\[O-])C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000008618610	553103005	/nfs/dbraw/zinc/10/30/05/553103005.db2.gz	HUDHPOXZMUHYAB-VNIVVRAOSA-N	-1	3	542.541	1.290	40	30	in-vitro	KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\[O-])C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000008618612	553102955	/nfs/dbraw/zinc/10/29/55/553102955.db2.gz	HUDHPOXZMUHYAB-UCJVNXGBSA-N	-1	3	542.541	1.290	40	30	in-vitro	KDEBHM
[O-]c1ccc(I)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000015222948	553528855	/nfs/dbraw/zinc/52/88/55/553528855.db2.gz	OMOZVLHKWZXUCX-UDWIEESQSA-N	-1	3	511.324	1.301	40	30		KDEBHM
[O-]c1ccc(I)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000015222948	553528852	/nfs/dbraw/zinc/52/88/52/553528852.db2.gz	OMOZVLHKWZXUCX-UDWIEESQSA-N	-1	3	511.324	1.301	40	30		KDEBHM
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=Nc3[n-]c(=O)sc3CC(=O)OC)NC2=O)cc1	ZINC000016778988	553581928	/nfs/dbraw/zinc/58/19/28/553581928.db2.gz	AHJRLUIVSDSWQS-OLZOCXBDSA-N	-1	3	507.550	1.481	40	30		KDEBHM
CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N=Nc3[n-]c(=O)sc3CC(=O)OC)NC2=O)cc1	ZINC000016778990	553581936	/nfs/dbraw/zinc/58/19/36/553581936.db2.gz	AHJRLUIVSDSWQS-CHWSQXEVSA-N	-1	3	507.550	1.481	40	30		KDEBHM
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=Nc3[n-]c(=O)sc3CC(=O)OC)NC2=O)cc1	ZINC000016778992	553581833	/nfs/dbraw/zinc/58/18/33/553581833.db2.gz	AHJRLUIVSDSWQS-STQMWFEESA-N	-1	3	507.550	1.481	40	30		KDEBHM
CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N=Nc3[n-]c(=O)sc3CC(=O)OC)NC2=O)cc1	ZINC000016778994	553581911	/nfs/dbraw/zinc/58/19/11/553581911.db2.gz	AHJRLUIVSDSWQS-QWHCGFSZSA-N	-1	3	507.550	1.481	40	30		KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000057677353	554364130	/nfs/dbraw/zinc/36/41/30/554364130.db2.gz	HUDHPOXZMUHYAB-RPAYIYOLSA-N	-1	3	542.541	1.290	40	30	in-vitro	KDEBHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000057677357	554364262	/nfs/dbraw/zinc/36/42/62/554364262.db2.gz	HUDHPOXZMUHYAB-UKVCPTRWSA-N	-1	3	542.541	1.290	40	30	in-vitro	KDEBHM