smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)[C@@H](N=Nc2ccccc2C(=O)[O-])N(C)C1=S	ZINC000073273571	289856495	/nfs/dbraw/zinc/85/64/95/289856495.db2.gz	UIBCKVKPIRZEOF-GEUDXBDSSA-N	-1	0	292.320	1.483	1	10		CDCFRM
O=C1c2ccc([O-])cc2C(=O)c2c(O)cc(CO)cc21	ZINC000013327822	560214413	/nfs/dbraw/zinc/21/44/13/560214413.db2.gz	NWPULPMOTUPXPI-UHFFFAOYSA-N	-1	0	270.240	1.366	1	10	biogenic,in-vitro	CDCFRM
CC(=O)C(Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O	ZINC000040496514	174294993	/nfs/dbraw/zinc/29/49/93/174294993.db2.gz	PNLAJNRGHNFIDP-UHFFFAOYSA-N	-1	0	267.237	1.343	1	10		CDCFRM
O=C([O-])c1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O	ZINC000095588643	185011797	/nfs/dbraw/zinc/01/17/97/185011797.db2.gz	HPHGOLOVNRPYCG-UHFFFAOYSA-N	-1	0	284.223	1.571	1	10		CDCFRM
NC(=O)c1cccc2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@H]21	ZINC000004030449	303348191	/nfs/dbraw/zinc/34/81/91/303348191.db2.gz	SFECPFRNSUQPBG-JWKOBGCHSA-N	-1	0	258.277	1.324	1	10		CDCFRM
O=C([O-])c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1	ZINC000072112703	176317501	/nfs/dbraw/zinc/31/75/01/176317501.db2.gz	FIXMXSICQFRCLX-UHFFFAOYSA-N	-1	0	288.255	1.927	1	10	in-vitro	CDCFRM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(C)c1	ZINC000102319218	185774572	/nfs/dbraw/zinc/77/45/72/185774572.db2.gz	ZGQACFZOCMVJMZ-ZEIZSXSISA-N	-1	0	275.337	1.909	1	10		CDCFRM
CN1C(=O)[C@H](N=Nc2ccccc2C(=O)[O-])N(C)C1=S	ZINC000073273573	289856958	/nfs/dbraw/zinc/85/69/58/289856958.db2.gz	UIBCKVKPIRZEOF-WMUVVQJISA-N	-1	0	292.320	1.483	1	10		CDCFRM
COC(=O)c1cc2cc([O-])c(O)cc2c(=O)c(O)c1	ZINC000013527329	170558425	/nfs/dbraw/zinc/55/84/25/170558425.db2.gz	QERVKDHVQXCXMJ-UHFFFAOYSA-N	-1	0	262.217	1.103	1	10		CDCFRM
O=C([O-])c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O	ZINC000006117133	290833944	/nfs/dbraw/zinc/83/39/44/290833944.db2.gz	ICBHXKIMYNFEIB-UHFFFAOYSA-N	-1	0	268.224	1.866	1	10	biogenic,in-vitro	CDCFRM
O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1cc[nH]n1	ZINC000072176501	176334324	/nfs/dbraw/zinc/33/43/24/176334324.db2.gz	OJQQQFXFPYDEPM-NTMALXAHSA-N	-1	0	253.265	1.240	1	10		CDCFRM
O=Cc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000003918875	560191453	/nfs/dbraw/zinc/19/14/53/560191453.db2.gz	NSGZEHPFOUCUHD-UHFFFAOYSA-N	-1	0	268.224	1.686	1	10	biogenic,in-vitro	CDCFRM
Cc1ccc2c(c1O)C(=O)c1c(O)c([O-])c(O)cc1C2=O	ZINC000014760787	560225653	/nfs/dbraw/zinc/22/56/53/560225653.db2.gz	AQEJBANJFDNKHW-UHFFFAOYSA-N	-1	0	286.239	1.593	1	10	in-vitro	CDCFRM
COc1c(C(=O)[O-])c(O)cc2c1C(=O)c1ccccc1C2=O	ZINC000013481218	290827595	/nfs/dbraw/zinc/82/75/95/290827595.db2.gz	HOWXBCDFXNIUJX-UHFFFAOYSA-N	-1	0	298.250	1.874	1	10	biogenic,in-vitro	CDCFRM
CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000001617235	560124605	/nfs/dbraw/zinc/12/46/05/560124605.db2.gz	TWESJUCJKWFWQV-CABCVRRESA-N	-1	0	274.272	1.971	1	10	endogenous,in-man	CDCFRM
Cc1cc(N=Cc2c(=O)[nH][n-]c2-c2ccccc2)n[nH]1	ZINC000072179490	176334719	/nfs/dbraw/zinc/33/47/19/176334719.db2.gz	VNXVQWSQDNHRJC-FLIBITNWSA-N	-1	0	267.292	1.548	1	10		CDCFRM
O=C1c2cc(-c3nnn[n-]3)oc2C(=O)c2ccccc21	ZINC000095556619	185009757	/nfs/dbraw/zinc/00/97/57/185009757.db2.gz	MYSMTTQIJOHKOE-UHFFFAOYSA-N	-1	0	266.216	1.235	1	10		CDCFRM
O=C([O-])c1cccc2c1C(=O)c1cccc(O)c1C2=O	ZINC000090686704	180024072	/nfs/dbraw/zinc/02/40/72/180024072.db2.gz	ZXSXHGIOICBFFW-UHFFFAOYSA-N	-1	0	268.224	1.866	1	10		CDCFRM
O=c1cc(-c2cncnc2)oc2c(O)c([O-])ccc12	ZINC000072108858	176317146	/nfs/dbraw/zinc/31/71/46/176317146.db2.gz	PJPCMSUKANRNFQ-UHFFFAOYSA-N	-1	0	256.217	1.661	1	10		CDCFRM
O=Cc1c([O-])cc2c(c1O)C(=O)c1cccc(O)c1C2=O	ZINC000014775157	560226092	/nfs/dbraw/zinc/22/60/92/560226092.db2.gz	ZLTPIJXBXKYZKU-UHFFFAOYSA-N	-1	0	284.223	1.391	1	10	biogenic,in-vitro	CDCFRM
O=C([O-])c1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000006117131	560205323	/nfs/dbraw/zinc/20/53/23/560205323.db2.gz	PLDISGVCDWLKQC-UHFFFAOYSA-N	-1	0	284.223	1.571	1	10	biogenic,in-vitro	CDCFRM
COCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000045286791	175354064	/nfs/dbraw/zinc/35/40/64/175354064.db2.gz	FHBLGSDSYQCHSQ-UHFFFAOYSA-N	-1	0	290.275	1.302	1	10		CDCFRM
CCOC(=O)c1[n-]nc2c1C(=O)c1ccccc1C2=O	ZINC000005479602	170103593	/nfs/dbraw/zinc/10/35/93/170103593.db2.gz	JHYNFTZWBJKHSN-UHFFFAOYSA-N	-1	0	270.244	1.362	1	10		CDCFRM
NC(=O)c1cccc2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21	ZINC000169365617	303348389	/nfs/dbraw/zinc/34/83/89/303348389.db2.gz	SFECPFRNSUQPBG-LPBBDHJYSA-N	-1	0	258.277	1.324	1	10		CDCFRM
COc1c(C=O)c([O-])cc2c1C(=O)c1cccc(O)c1C2=O	ZINC000014775159	290827583	/nfs/dbraw/zinc/82/75/83/290827583.db2.gz	QHNQRUVIUVPRGL-UHFFFAOYSA-N	-1	0	298.250	1.694	1	10	biogenic,in-vitro	CDCFRM
O=C([O-])Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O	ZINC000006251605	170185906	/nfs/dbraw/zinc/18/59/06/170185906.db2.gz	IKFRFGXQHSBCQM-UHFFFAOYSA-N	-1	0	298.250	1.500	1	10	in-vivo	CDCFRM
COc1cc2c(c(O)c1C(=O)[O-])C(=O)c1ccccc1C2=O	ZINC000095911983	560055078	/nfs/dbraw/zinc/05/50/78/560055078.db2.gz	VVXSWOYLOUBWNW-UHFFFAOYSA-N	-1	0	298.250	1.874	1	10	biogenic,in-vitro	CDCFRM
NC(=O)c1cccc2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@H]21	ZINC000002380401	303348346	/nfs/dbraw/zinc/34/83/46/303348346.db2.gz	SFECPFRNSUQPBG-VFWDIBGWSA-N	-1	0	258.277	1.324	1	10		CDCFRM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(O)cc1	ZINC000102732299	185789475	/nfs/dbraw/zinc/78/94/75/185789475.db2.gz	UWAZOHPSNXWCDY-WMUVVQJISA-N	-1	0	277.309	1.306	1	10		CDCFRM
COc1cccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)c1	ZINC000012413034	170486473	/nfs/dbraw/zinc/48/64/73/170486473.db2.gz	IUROFTYKRUNOJP-PQJBRBTKSA-N	-1	0	291.336	1.609	1	10		CDCFRM
O=C1c2cccc(O)c2C(=O)c2c([O-])ccc([N+](=O)[O-])c21	ZINC000035283738	172102318	/nfs/dbraw/zinc/10/23/18/172102318.db2.gz	RIYCICFDXLNQPV-UHFFFAOYSA-N	-1	0	285.211	1.781	1	10	in-vivo	CDCFRM
O=C1c2ccc([O-])cc2C(=O)c2cc(O)c(CO)cc21	ZINC000013327868	290834423	/nfs/dbraw/zinc/83/44/23/290834423.db2.gz	VFILSEYHXFPERI-UHFFFAOYSA-N	-1	0	270.240	1.366	1	10	biogenic,in-vitro	CDCFRM
O=C([O-])C1=CC(O)=C2C(=O)c3c(O)cccc3C(O)=C2C1	ZINC000059736840	560082300	/nfs/dbraw/zinc/08/23/00/560082300.db2.gz	HHQNGUQUHZYDEP-UFBFGSQYSA-N	-1	0	286.239	1.470	1	10	biogenic,in-vitro	CDCFRM
Cc1cc2oc(=O)c3cc([O-])c(O)cc3c2c(=O)o1	ZINC000014650565	560223894	/nfs/dbraw/zinc/22/38/94/560223894.db2.gz	AQXTXYPAJZSNIZ-UHFFFAOYSA-N	-1	0	260.201	1.619	1	10	biogenic,in-vitro	CDCFRM