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@@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	ZINC000011592655	556342437	/nfs/dbraw/zinc/34/24/37/556342437.db2.gz	JBIWCJUYHHGXTC-ACFMPZSDSA-N	-2	1	444.440	-0.348	10	30		IBEEML
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	ZINC000013783291	563006917	/nfs/dbraw/zinc/00/69/17/563006917.db2.gz	JBIWCJUYHHGXTC-NLJUDYQYSA-N	-2	1	444.440	-0.348	10	30		IBEEML
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	ZINC000028713783	569587315	/nfs/dbraw/zinc/58/73/15/569587315.db2.gz	JBIWCJUYHHGXTC-UGYUZMHCSA-N	-2	1	444.440	-0.348	10	30		IBEEML
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	ZINC000036377967	525117745	/nfs/dbraw/zinc/11/77/45/525117745.db2.gz	JBIWCJUYHHGXTC-WUKKRUQFSA-N	-2	1	444.440	-0.348	10	30		IBEEML
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	ZINC000036379569	525118085	/nfs/dbraw/zinc/11/80/85/525118085.db2.gz	JBIWCJUYHHGXTC-IQSWXOMWSA-N	-2	1	444.440	-0.348	10	30		IBEEML
NNC1=C2C[C@H]3C(=C([O-])c4c(O)ccc(Cl)c4[C@H]3O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-]	ZINC000077287061	526815864	/nfs/dbraw/zinc/81/58/64/526815864.db2.gz	ARISLQJRTYVWME-BUDMLEPKSA-N	-2	1	449.803	-0.351	10	30	in-vitro	IBEEML
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C(=NO)[C@@H]3C[C@@H]21	ZINC000077287076	525887116	/nfs/dbraw/zinc/88/71/16/525887116.db2.gz	UJHBJUMHPXMDRG-FWVQWWKPSA-N	-2	1	430.369	-0.314	10	30	in-vitro	IBEEML
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])/C(=N\O)[C@@H]3C[C@@H]21	ZINC000077287076	525887111	/nfs/dbraw/zinc/88/71/11/525887111.db2.gz	UJHBJUMHPXMDRG-FWVQWWKPSA-N	-2	1	430.369	-0.314	10	30	in-vitro	IBEEML