smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C(=O)[O-])c(SC[C@H]([NH3+])C(=O)[O-])c(O)c1O)C(=O)[O-]	ZINC000013377745	560215664	/nfs/dbraw/zinc/21/56/64/560215664.db2.gz	PYGLBYQINHTALU-FXQIFTODSA-N	0	0	435.480	-0.940	1	10	in-vitro	IBCFRN
[NH3+][C@@H](CSc1c(C[C@H]([NH3+])C(=O)[O-])cc(SC[C@@H]([NH3+])C(=O)[O-])c(O)c1O)C(=O)[O-]	ZINC000013377746	562985889	/nfs/dbraw/zinc/98/58/89/562985889.db2.gz	PYGLBYQINHTALU-RNJXMRFFSA-N	0	0	435.480	-0.940	1	10		IBCFRN
[NH3+][C@H](CSc1cc(C[C@H]([NH3+])C(=O)[O-])c(SC[C@@H]([NH3+])C(=O)[O-])c(O)c1O)C(=O)[O-]	ZINC000013377748	562985869	/nfs/dbraw/zinc/98/58/69/562985869.db2.gz	PYGLBYQINHTALU-XLPZGREQSA-N	0	0	435.480	-0.940	1	10		IBCFRN
COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000014814120	571724261	/nfs/dbraw/zinc/72/42/61/571724261.db2.gz	JMDQOFZFOJHOMU-BUEVNKGESA-N	0	0	446.408	-0.337	1	10	endogenous,in-man	IBCFRN
COc1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000014814122	571724344	/nfs/dbraw/zinc/72/43/44/571724344.db2.gz	JMDQOFZFOJHOMU-FMEXUPJQSA-N	0	0	446.408	-0.337	1	10	endogenous,in-man	IBCFRN
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000014814124	571724390	/nfs/dbraw/zinc/72/43/90/571724390.db2.gz	JMDQOFZFOJHOMU-YOOLAQTPSA-N	0	0	446.408	-0.337	1	10	endogenous,in-man	IBCFRN
COc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000014814126	571724227	/nfs/dbraw/zinc/72/42/27/571724227.db2.gz	JMDQOFZFOJHOMU-AUFCTTSSSA-N	0	0	446.408	-0.337	1	10	endogenous,in-man	IBCFRN
[NH3+][C@H](Cc1cc(SC[C@@H]([NH3+])C(=O)[O-])c(O)c(O)c1SC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000014860017	563015090	/nfs/dbraw/zinc/01/50/90/563015090.db2.gz	PYGLBYQINHTALU-BWZBUEFSSA-N	0	0	435.480	-0.940	1	10		IBCFRN
COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000070454412	291306153	/nfs/dbraw/zinc/30/61/53/291306153.db2.gz	JMDQOFZFOJHOMU-QUOZZJQTSA-N	0	0	446.408	-0.337	1	10	biogenic,in-vitro	IBCFRN
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c1C2=O	ZINC000085487599	291306163	/nfs/dbraw/zinc/30/61/63/291306163.db2.gz	WLXGUTUUWXVZNM-TVTJTFRUSA-N	0	0	446.408	-0.337	1	10	biogenic,in-vitro	IBCFRN
Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@]1(CC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085568772	291307451	/nfs/dbraw/zinc/30/74/51/291307451.db2.gz	RRXYCHKFYFQOCJ-IBCJORNRSA-N	0	0	442.420	-0.029	1	10	biogenic,in-vitro	IBCFRN
O=C1c2ccccc2C(=O)c2c1ccc(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c2OCCO	ZINC000085593185	291309554	/nfs/dbraw/zinc/30/95/54/291309554.db2.gz	MMUNDKFCPSZACP-RKDWZPDOSA-N	0	0	446.408	-0.988	1	10	biogenic,in-vitro	IBCFRN
CCc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c2c1C(=O)c1ccccc1C2=O	ZINC000085593202	291305511	/nfs/dbraw/zinc/30/55/11/291305511.db2.gz	ONPWSFOPGRINLM-WZSDOYAHSA-N	0	0	430.409	-0.091	1	10	biogenic,in-vitro	IBCFRN
COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000095911724	291306185	/nfs/dbraw/zinc/30/61/85/291306185.db2.gz	JMDQOFZFOJHOMU-OGGJQUTMSA-N	0	0	446.408	-0.337	1	10	biogenic,in-vitro	IBCFRN
C[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)Cc2ccc(O)c(O)c2)CC(=O)O1	ZINC000095912290	291306944	/nfs/dbraw/zinc/30/69/44/291306944.db2.gz	XYVFWDDUZMOSCQ-ONALKCFGSA-N	0	0	442.417	-0.898	1	10	biogenic,in-vitro	IBCFRN
COc1c(CO)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O	ZINC000095912741	291305880	/nfs/dbraw/zinc/30/58/80/291305880.db2.gz	SYWNPFLHKSCNDM-MMDBRLGBSA-N	0	0	446.408	-0.858	1	10	biogenic,in-vitro	IBCFRN
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](Oc2coccc2=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095914653	291308139	/nfs/dbraw/zinc/30/81/39/291308139.db2.gz	CLFSHBHNICRSDA-UXPOUINOSA-N	0	0	436.369	-0.506	1	10	biogenic,in-vitro	IBCFRN
CN(Cc1ccc2c(c1)CCCN2C)C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000073276024	563171674	/nfs/dbraw/zinc/17/16/74/563171674.db2.gz	HFPQFQVGZOMPTL-HLNWXESRSA-N	0	0	430.461	-0.803	3	10		IBCFRN