smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
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	ZINC000008034263	562948932	/nfs/dbraw/zinc/94/89/32/562948932.db2.gz	MHIGBKBJSQVXNH-CKLJQEEZSA-N	-2	3	442.424	-0.438	1	30		IBEFHL
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	ZINC000008034263	562948931	/nfs/dbraw/zinc/94/89/31/562948931.db2.gz	MHIGBKBJSQVXNH-CKLJQEEZSA-N	-2	3	442.424	-0.438	1	30		IBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc([O-])c1C3=O	ZINC000008218311	560207277	/nfs/dbraw/zinc/20/72/77/560207277.db2.gz	DUAVZCXHIINBQU-ILGMQVKHSA-N	-2	3	442.424	-0.777	1	30	in-vitro	IBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc([O-])c1C3=O	ZINC000008218311	560207275	/nfs/dbraw/zinc/20/72/75/560207275.db2.gz	DUAVZCXHIINBQU-ILGMQVKHSA-N	-2	3	442.424	-0.777	1	30	in-vitro	IBEFHL
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	ZINC000008586063	562950011	/nfs/dbraw/zinc/95/00/11/562950011.db2.gz	HKVWCHCBKOJRHE-KXHVZFICSA-N	-2	3	444.440	-0.214	1	30		IBEFHL
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	ZINC000008586063	562950010	/nfs/dbraw/zinc/95/00/10/562950010.db2.gz	HKVWCHCBKOJRHE-KXHVZFICSA-N	-2	3	444.440	-0.214	1	30		IBEFHL
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	ZINC000008586065	562950062	/nfs/dbraw/zinc/95/00/62/562950062.db2.gz	HKVWCHCBKOJRHE-GCFPGRGPSA-N	-2	3	444.440	-0.214	1	30		IBEFHL
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	ZINC000008586065	562950060	/nfs/dbraw/zinc/95/00/60/562950060.db2.gz	HKVWCHCBKOJRHE-GCFPGRGPSA-N	-2	3	444.440	-0.214	1	30		IBEFHL
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	ZINC000011592656	556342309	/nfs/dbraw/zinc/34/23/09/556342309.db2.gz	JBIWCJUYHHGXTC-GLOXXAECSA-N	-2	3	444.440	-0.348	1	30		IBEFHL
O=C[C@H](CC(=O)[O-])NC(=O)c1cc(C[N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)on1	ZINC000013491986	562990684	/nfs/dbraw/zinc/99/06/84/562990684.db2.gz	JETOFKFBJLQWCA-QMMMGPOBSA-N	-3	3	441.374	-0.671	1	30		IBEFHL
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(C[N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)o1	ZINC000013491991	562990670	/nfs/dbraw/zinc/99/06/70/562990670.db2.gz	LKRGLBXFALOHLE-VIFPVBQESA-N	-3	3	440.386	-0.066	1	30		IBEFHL
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	ZINC000019203888	556707747	/nfs/dbraw/zinc/70/77/47/556707747.db2.gz	JBIWCJUYHHGXTC-HYMHLKBWSA-N	-2	3	444.440	-0.348	1	30		IBEFHL
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	ZINC000019203897	556707816	/nfs/dbraw/zinc/70/78/16/556707816.db2.gz	JBIWCJUYHHGXTC-RNEDODMBSA-N	-2	3	444.440	-0.348	1	30		IBEFHL
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc(N)c(C(=O)[O-])c3)NC(=O)[N-]C1=O)C2	ZINC000096173727	563195960	/nfs/dbraw/zinc/19/59/60/563195960.db2.gz	GOXFEWXSLQJDRY-NRFANRHFSA-N	-2	3	435.396	-0.044	1	30		IBEFHL
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	ZINC000004019696	562940792	/nfs/dbraw/zinc/94/07/92/562940792.db2.gz	HKVWCHCBKOJRHE-WESIUVDSSA-N	-2	3	444.440	-0.214	3	30	in-vitro	IBEFHL
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	ZINC000004019696	562940790	/nfs/dbraw/zinc/94/07/90/562940790.db2.gz	HKVWCHCBKOJRHE-WESIUVDSSA-N	-2	3	444.440	-0.214	3	30	in-vitro	IBEFHL
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	ZINC000004019706	562940834	/nfs/dbraw/zinc/94/08/34/562940834.db2.gz	YDUGFTMNXJLIFF-AKNGSSGZSA-N	-2	3	444.440	-0.348	3	30	in-vitro	IBEFHL