smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C(=O)c1c(O)cc([O-])c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O	ZINC000100066671	557220889	/nfs/dbraw/zinc/22/08/89/557220889.db2.gz	JUXUXBIHGDQKND-CQSZACIVSA-N	-2	3	432.513	4.398	40	30	biogenic,in-vitro	IIEBHL
CCc1nc(SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408632479	569286519	/nfs/dbraw/zinc/28/65/19/569286519.db2.gz	QLHPYNKNYVEKBS-JAIQZWGSSA-N	-2	3	429.505	4.460	40	30		IIEBHL
CN1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656493	569262019	/nfs/dbraw/zinc/26/20/19/569262019.db2.gz	VNRRFCGDSFQTFV-HBVQVORYSA-N	-2	3	433.283	4.087	40	30		IIEBHL
C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-]	ZINC000013745657	563003958	/nfs/dbraw/zinc/00/39/58/563003958.db2.gz	LLECTTOFSXVBBY-UHFFFAOYSA-N	-2	3	428.496	4.462	40	30	in-vitro	IIEBHL
C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-]	ZINC000013745657	563003960	/nfs/dbraw/zinc/00/39/60/563003960.db2.gz	LLECTTOFSXVBBY-UHFFFAOYSA-N	-2	3	428.496	4.462	40	30	in-vitro	IIEBHL
CCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408630887	569286493	/nfs/dbraw/zinc/28/64/93/569286493.db2.gz	DNJUXRBXXDNUNK-ODLFYWEKSA-N	-2	3	436.493	4.044	40	30		IIEBHL
N#Cc1nc(C=C([O-])c2ccccc2Cl)c(C=C([O-])c2ccccc2Cl)nc1C#N	ZINC000001588975	568876010	/nfs/dbraw/zinc/87/60/10/568876010.db2.gz	GDQSKFZMVDVOTK-UHFFFAOYSA-N	-2	3	435.270	4.378	40	30		IIEBHL
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1[O-]	ZINC000102630558	557130936	/nfs/dbraw/zinc/13/09/36/557130936.db2.gz	NWWCIQHTBBPQIX-CFDPHTCUSA-N	-2	3	432.885	4.376	40	30		IIEBHL
COc1cc(Br)c(Br)c(/C=N/c2ccccc2C(=O)[O-])c1[O-]	ZINC000002751404	568789103	/nfs/dbraw/zinc/78/91/03/568789103.db2.gz	QBUFLNRNIXNVDU-CNHKJKLMSA-N	-2	3	429.064	4.375	40	30		IIEBHL
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1[O-]	ZINC000138388340	569262640	/nfs/dbraw/zinc/26/26/40/569262640.db2.gz	QUZDLFSZXFMUDL-HWWZCSJCSA-N	-2	3	425.329	4.428	40	30		IIEBHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2/C(=N/[O-])c2ccccc2)cc1	ZINC000016321376	556600347	/nfs/dbraw/zinc/60/03/47/556600347.db2.gz	HBRCOLXFNFUGQI-DARPEHSRSA-N	-2	3	443.912	4.326	40	30		IIEBHL
CCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656400	569262027	/nfs/dbraw/zinc/26/20/27/569262027.db2.gz	YZOHKJVVNNJHJG-JSDDMWTDSA-N	-2	3	447.310	4.477	40	30		IIEBHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2cccc(O)c2)cc1	ZINC000261362911	568733108	/nfs/dbraw/zinc/73/31/08/568733108.db2.gz	FJJYLPFRXKDBIG-NRFANRHFSA-N	-2	3	429.428	4.182	40	30		IIEBHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2cccc(O)c2)cc1	ZINC000261362911	568733111	/nfs/dbraw/zinc/73/31/11/568733111.db2.gz	FJJYLPFRXKDBIG-NRFANRHFSA-N	-2	3	429.428	4.182	40	30		IIEBHL
COc1cc([O-])c(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1	ZINC000016920313	556649097	/nfs/dbraw/zinc/64/90/97/556649097.db2.gz	SHRJVGQBKGCULK-OEAKJJBVSA-N	-2	3	426.494	4.269	40	30		IIEBHL
COc1cc([O-])c(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1	ZINC000102855448	557309172	/nfs/dbraw/zinc/30/91/72/557309172.db2.gz	SHRJVGQBKGCULK-UCQKPKSFSA-N	-2	3	426.494	4.269	40	30		IIEBHL
CCc1nc(SC(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408631769	569286471	/nfs/dbraw/zinc/28/64/71/569286471.db2.gz	LGHKIWKAUBVAAT-JAIQZWGSSA-N	-2	3	429.505	4.460	40	30		IIEBHL
COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c([O-])cc2[N+](=O)[O-])ccc1[O-]	ZINC000408730691	556186491	/nfs/dbraw/zinc/18/64/91/556186491.db2.gz	UBFLANMZFSCPCV-FSJBWODESA-N	-2	3	434.408	4.089	40	30		IIEBHL
COc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)[O-])c(O)c2)c1[O-]	ZINC000003066514	556187161	/nfs/dbraw/zinc/18/71/61/556187161.db2.gz	TZARKMSEFGBDSW-NGYBGAFCSA-N	-2	3	445.063	4.080	40	30		IIEBHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2cccc(O)c2)cc1	ZINC000261362915	568733128	/nfs/dbraw/zinc/73/31/28/568733128.db2.gz	FJJYLPFRXKDBIG-OAQYLSRUSA-N	-2	3	429.428	4.182	40	30		IIEBHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2cccc(O)c2)cc1	ZINC000261362915	568733132	/nfs/dbraw/zinc/73/31/32/568733132.db2.gz	FJJYLPFRXKDBIG-OAQYLSRUSA-N	-2	3	429.428	4.182	40	30		IIEBHL
CC(C)C(=O)c1c(O)cc([O-])c([C@@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O	ZINC000100066667	557220845	/nfs/dbraw/zinc/22/08/45/557220845.db2.gz	JUXUXBIHGDQKND-AWEZNQCLSA-N	-2	3	432.513	4.398	40	30	biogenic,in-vitro	IIEBHL
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1[O-]	ZINC000033759039	569261884	/nfs/dbraw/zinc/26/18/84/569261884.db2.gz	QUZDLFSZXFMUDL-KPANDAATSA-N	-2	3	425.329	4.428	40	30		IIEBHL
O=C([O-])c1ccc(COc2c(Br)cc(/C=N/[O-])cc2Br)cc1	ZINC000409076138	556944124	/nfs/dbraw/zinc/94/41/24/556944124.db2.gz	YJIFBYPEOCDJJY-CNHKJKLMSA-N	-2	3	429.064	4.297	40	30		IIEBHL