smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O	ZINC000004098657	291167856	/nfs/dbraw/zinc/16/78/56/291167856.db2.gz	WMMOMSNMMDMSRB-JNHRPPPUSA-N	0	0	416.382	-0.345	40	10	biogenic,in-vitro	HBCBRN
CCOC(=O)C([N+]#N)=C([O-])c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1	ZINC000004742525	557591568	/nfs/dbraw/zinc/59/15/68/557591568.db2.gz	JPPXOYINQLCFTH-UHFFFAOYSA-N	0	0	406.394	-0.220	40	10		HBCBRN
OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCCc2ccc(O)c(O)c2)[C@H](O)[C@@H]1O	ZINC000005395582	557650831	/nfs/dbraw/zinc/65/08/31/557650831.db2.gz	LJSCNWRFGRIEQT-AZAGILFBSA-N	0	0	403.395	-0.496	40	10		HBCBRN
OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCCc2ccc(O)c(O)c2)[C@H](O)[C@@H]1O	ZINC000005395583	557650718	/nfs/dbraw/zinc/65/07/18/557650718.db2.gz	LJSCNWRFGRIEQT-KDQZPGIASA-N	0	0	403.395	-0.496	40	10		HBCBRN
OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCCc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	ZINC000005395584	557650761	/nfs/dbraw/zinc/65/07/61/557650761.db2.gz	LJSCNWRFGRIEQT-OGIUKLMXSA-N	0	0	403.395	-0.496	40	10		HBCBRN
OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCCc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	ZINC000005395585	557650794	/nfs/dbraw/zinc/65/07/94/557650794.db2.gz	LJSCNWRFGRIEQT-WLLUSJSYSA-N	0	0	403.395	-0.496	40	10		HBCBRN
O=C1c2cccc(O)c2C(=O)c2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc21	ZINC000005412215	557652189	/nfs/dbraw/zinc/65/21/89/557652189.db2.gz	BPQAUXWAEPYEJM-ZLOHGMKQSA-N	0	0	402.355	-0.654	40	10	in-vitro	HBCBRN
O=C1c2cccc(O)c2C(=O)c2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc21	ZINC000005412217	557652160	/nfs/dbraw/zinc/65/21/60/557652160.db2.gz	BPQAUXWAEPYEJM-NEXPYLHZSA-N	0	0	402.355	-0.654	40	10	in-vitro	HBCBRN
O=C1c2cccc(O)c2C(=O)c2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21	ZINC000005412220	557652105	/nfs/dbraw/zinc/65/21/05/557652105.db2.gz	BPQAUXWAEPYEJM-VPPYFLJFSA-N	0	0	402.355	-0.654	40	10	in-vitro	HBCBRN
O=C1c2cccc(O)c2C(=O)c2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21	ZINC000005412221	557652141	/nfs/dbraw/zinc/65/21/41/557652141.db2.gz	BPQAUXWAEPYEJM-ATBCRQKISA-N	0	0	402.355	-0.654	40	10	in-vitro	HBCBRN
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(C)(=O)=O)CC2)cc1	ZINC000009926838	560760647	/nfs/dbraw/zinc/76/06/47/560760647.db2.gz	GZOLINSZGJLOQZ-MRXNPFEDSA-N	0	0	410.496	-0.506	40	10		HBCBRN
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3S(C)(=O)=O)CC2)cc1	ZINC000009926839	560760683	/nfs/dbraw/zinc/76/06/83/560760683.db2.gz	GZOLINSZGJLOQZ-INIZCTEOSA-N	0	0	410.496	-0.506	40	10		HBCBRN
Cc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000049802545	574414884	/nfs/dbraw/zinc/41/48/84/574414884.db2.gz	QKPDYSSHOSPOKH-WFMVXBLUSA-N	0	0	416.382	-0.345	40	10	endogenous,in-man	HBCBRN
Cc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000253598149	569389287	/nfs/dbraw/zinc/38/92/87/569389287.db2.gz	QKPDYSSHOSPOKH-ZNJKIUPRSA-N	0	0	416.382	-0.345	40	10	endogenous,in-man	HBCBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409012938	560665677	/nfs/dbraw/zinc/66/56/77/560665677.db2.gz	RYDJYAHHNKNHHP-UHFFFAOYSA-N	0	0	405.432	-0.153	40	10		HBCBRN
CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514289151	560033291	/nfs/dbraw/zinc/03/32/91/560033291.db2.gz	IRESLIHSUAXBHD-QZTJIDSGSA-N	0	0	402.495	-0.250	40	10	biogenic,in-vitro	HBCBRN
CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514289152	560033315	/nfs/dbraw/zinc/03/33/15/560033315.db2.gz	IRESLIHSUAXBHD-ZWKOTPCHSA-N	0	0	402.495	-0.250	40	10	biogenic,in-vitro	HBCBRN