smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(NN=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000009698202	555602840	/nfs/dbraw/zinc/60/28/40/555602840.db2.gz	LOTBLNOHZCNJGE-UHFFFAOYSA-N	-3	3	447.454	0.484	50	30		ICEAHL
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	ZINC000016052277	563020806	/nfs/dbraw/zinc/02/08/06/563020806.db2.gz	JBIWCJUYHHGXTC-AKNGSSGZSA-N	-2	3	444.440	0.702	50	30	biogenic,fda	ICEAHL
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	ZINC000035051264	522034153	/nfs/dbraw/zinc/03/41/53/522034153.db2.gz	OFVLGDICTFRJMM-KXHVZFICSA-N	-2	3	444.440	0.836	50	30	world	ICEAHL
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	ZINC000035051264	522034145	/nfs/dbraw/zinc/03/41/45/522034145.db2.gz	OFVLGDICTFRJMM-KXHVZFICSA-N	-2	3	444.440	0.836	50	30	world	ICEAHL
C[C@@]1(O)c2c(Cl)ccc([O-])c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21	ZINC000071766893	525886783	/nfs/dbraw/zinc/88/67/83/525886783.db2.gz	FLYVTVGTAFZSMM-BZIQKFTISA-N	-2	3	435.816	0.899	50	30		ICEAHL
C[C@@]1(O)c2c(Cl)ccc([O-])c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21	ZINC000071766893	525886767	/nfs/dbraw/zinc/88/67/67/525886767.db2.gz	FLYVTVGTAFZSMM-BZIQKFTISA-N	-2	3	435.816	0.899	50	30		ICEAHL
C[C@@]1(O)c2c(Cl)ccc([O-])c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@H]21	ZINC000071766894	525887717	/nfs/dbraw/zinc/88/77/17/525887717.db2.gz	FLYVTVGTAFZSMM-XUHYOUIWSA-N	-2	3	435.816	0.899	50	30		ICEAHL
C[C@@]1(O)c2c(Cl)ccc([O-])c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@H]21	ZINC000071766894	525887713	/nfs/dbraw/zinc/88/77/13/525887713.db2.gz	FLYVTVGTAFZSMM-XUHYOUIWSA-N	-2	3	435.816	0.899	50	30		ICEAHL
O=C([N-]CCN(CC[N-]C(=O)C(F)(F)F)CC[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000100439029	557261407	/nfs/dbraw/zinc/26/14/07/557261407.db2.gz	YFDXKLHAJTVRDJ-UHFFFAOYSA-N	-3	3	434.259	0.324	50	30		ICEAHL
C[C@@H]1c2cccc([O-])c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000245255276	568913656	/nfs/dbraw/zinc/91/36/56/568913656.db2.gz	GXIJAMJERJSVDS-BECDQEIPSA-N	-2	3	428.441	0.538	50	30		ICEAHL
C[C@@H]1c2cccc([O-])c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000245255277	568913624	/nfs/dbraw/zinc/91/36/24/568913624.db2.gz	GXIJAMJERJSVDS-FYRHBKIPSA-N	-2	3	428.441	0.538	50	30		ICEAHL
C[C@@H]1c2cccc([O-])c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000245255278	568913591	/nfs/dbraw/zinc/91/35/91/568913591.db2.gz	GXIJAMJERJSVDS-MVWPGEROSA-N	-2	3	428.441	0.538	50	30		ICEAHL
C[C@@H]1c2cccc([O-])c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000245255279	568913639	/nfs/dbraw/zinc/91/36/39/568913639.db2.gz	GXIJAMJERJSVDS-YTFQLBJSSA-N	-2	3	428.441	0.538	50	30		ICEAHL