smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O)c1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005721743	170133319	/nfs/dbraw/zinc/13/33/19/170133319.db2.gz	PAKYKQMBPXYCGO-ZETCQYMHSA-N	-1	3	284.267	1.927	1	10		CDCFHM
CCOC(=O)c1c[n-]nc1[N-][N+](=O)c1c[nH]ccc1=O	ZINC000040379023	174249645	/nfs/dbraw/zinc/24/96/45/174249645.db2.gz	FYTQQLJLTWAOOS-FOCLMDBBSA-N	-1	3	277.240	1.200	1	10		CDCFHM
O=C1C=C([O-])[C@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@@H](O)C1	ZINC000095099496	560062293	/nfs/dbraw/zinc/06/22/93/560062293.db2.gz	MXRRBIYEFLXYFU-NDMJEZRESA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
O=C1C=C([O-])C[C@H](O)[C@H]1C[C@@H](O)Cc1ccc(O)c(O)c1	ZINC000095099496	560062294	/nfs/dbraw/zinc/06/22/94/560062294.db2.gz	MXRRBIYEFLXYFU-NDMJEZRESA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
O=C1c2ccc(CO)c(O)c2C(=O)c2cccc([O-])c21	ZINC000006093815	170175760	/nfs/dbraw/zinc/17/57/60/170175760.db2.gz	JFGAVUDZKYYKSF-UHFFFAOYSA-N	-1	3	270.240	1.366	1	10		CDCFHM
O=C1c2cccc([O-])c2C2=N[C@@H](CCO)Oc3cccc1c32	ZINC000096937637	185132762	/nfs/dbraw/zinc/13/27/62/185132762.db2.gz	SZKZVXQJPPRDSV-CYBMUJFWSA-N	-1	3	295.294	1.875	1	10		CDCFHM
O=C1NC(=O)C(c2cc(O)c([O-])c(O)c2)=C1c1ccccc1	ZINC000045393454	175376042	/nfs/dbraw/zinc/37/60/42/175376042.db2.gz	HFMPFPQMCGYGCY-UHFFFAOYSA-N	-1	3	297.266	1.371	1	10		CDCFHM
O=C1c2c(O)cc([O-])c(O)c2OC[C@@H]1c1ccc(O)cc1	ZINC000095099475	290834378	/nfs/dbraw/zinc/83/43/78/290834378.db2.gz	UAVAZWYMYIZWLU-SECBINFHSA-N	-1	3	288.255	1.868	1	10	biogenic,in-vitro	CDCFHM
C[C@@H](O)c1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005723096	170133233	/nfs/dbraw/zinc/13/32/33/170133233.db2.gz	PAKYKQMBPXYCGO-SSDOTTSWSA-N	-1	3	284.267	1.927	1	10		CDCFHM
O=C1O[C@@H](c2ccc(O)c(O)c2)Cc2cc([O-])cc(O)c21	ZINC000006092151	170174914	/nfs/dbraw/zinc/17/49/14/170174914.db2.gz	NNFSGOSBNORREV-CYBMUJFWSA-N	-1	3	288.255	1.963	1	10		CDCFHM
O=C1c2cccc([O-])c2C2=N[C@H](CO)Oc3cccc1c32	ZINC000096937634	185132774	/nfs/dbraw/zinc/13/27/74/185132774.db2.gz	XKXLZCWWXRIGHM-LBPRGKRZSA-N	-1	3	281.267	1.485	1	10		CDCFHM
O=C1c2cccc([O-])c2C2=N[C@@H](CO)Oc3cccc1c32	ZINC000096937635	185133430	/nfs/dbraw/zinc/13/34/30/185133430.db2.gz	XKXLZCWWXRIGHM-GFCCVEGCSA-N	-1	3	281.267	1.485	1	10		CDCFHM
O=C1C=C([O-])C[C@H](O)[C@@H]1C[C@@H](O)Cc1ccc(O)c(O)c1	ZINC000095099498	560062496	/nfs/dbraw/zinc/06/24/96/560062496.db2.gz	MXRRBIYEFLXYFU-GAFUQQFSSA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
O=C1C=C([O-])[C@@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@@H](O)C1	ZINC000095099498	560062494	/nfs/dbraw/zinc/06/24/94/560062494.db2.gz	MXRRBIYEFLXYFU-GAFUQQFSSA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
O=C1c2c(O)c(O)c([O-])cc2OC[C@@H]1c1ccc(O)cc1	ZINC000034051453	290834436	/nfs/dbraw/zinc/83/44/36/290834436.db2.gz	NEJVHMMYJMOAPW-SECBINFHSA-N	-1	3	288.255	1.868	1	10	biogenic,in-vitro	CDCFHM
CN(C)Cc1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000005965033	170163381	/nfs/dbraw/zinc/16/33/81/170163381.db2.gz	ZXAVRBHBJMORJN-UHFFFAOYSA-N	-1	3	297.310	1.935	1	10		CDCFHM
C[C@@H](O)c1cc2c(o1)C(=O)c1cccc([O-])c1C2=O	ZINC000006037073	170170095	/nfs/dbraw/zinc/17/00/95/170170095.db2.gz	XJGFVZBTNKODFQ-ZCFIWIBFSA-N	-1	3	258.229	1.814	1	10	biogenic,in-vitro	CDCFHM
C[C@@H](O)c1cc2c(o1)C(=O)c1c([O-])cccc1C2=O	ZINC000006468942	170203162	/nfs/dbraw/zinc/20/31/62/170203162.db2.gz	CKCXAMWUYPZVFL-ZCFIWIBFSA-N	-1	3	258.229	1.814	1	10	in-vitro	CDCFHM
O=C(NCc1ccc(O)cc1)c1cc(O)c([O-])c(O)c1	ZINC000040556743	174330827	/nfs/dbraw/zinc/33/08/27/174330827.db2.gz	GRRYTFUGXHSZGP-UHFFFAOYSA-N	-1	3	275.260	1.439	1	10		CDCFHM
O=C(NCc1cc(O)c(O)c(O)c1)c1ccc(O)cc1[O-]	ZINC000040563835	174336534	/nfs/dbraw/zinc/33/65/34/174336534.db2.gz	WXIBUEWQDOBXGU-UHFFFAOYSA-N	-1	3	291.259	1.145	1	10		CDCFHM
COC(=O)NCCc1n[n-]c2c1C(=O)c1ccccc1C2=O	ZINC000045337386	175360976	/nfs/dbraw/zinc/36/09/76/175360976.db2.gz	JUNIKNGGNCODFZ-UHFFFAOYSA-N	-1	3	299.286	1.084	1	10		CDCFHM
COC(=O)NCCc1[n-]nc2c1C(=O)c1ccccc1C2=O	ZINC000045337386	175360977	/nfs/dbraw/zinc/36/09/77/175360977.db2.gz	JUNIKNGGNCODFZ-UHFFFAOYSA-N	-1	3	299.286	1.084	1	10		CDCFHM
CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc([O-])c1C2=O	ZINC000001617235	560124606	/nfs/dbraw/zinc/12/46/06/560124606.db2.gz	TWESJUCJKWFWQV-CABCVRRESA-N	-1	3	274.272	1.971	1	10	endogenous,in-man	CDCFHM
CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000001617235	560124607	/nfs/dbraw/zinc/12/46/07/560124607.db2.gz	TWESJUCJKWFWQV-CABCVRRESA-N	-1	3	274.272	1.971	1	10	endogenous,in-man	CDCFHM
O=C1c2ccc([O-])c(O)c2C(=O)N1CCc1ccccc1	ZINC000045252913	175336683	/nfs/dbraw/zinc/33/66/83/175336683.db2.gz	WAKSZKRJMYPBPF-UHFFFAOYSA-N	-1	3	283.283	1.937	1	10		CDCFHM
COc1c(C)c2c([n-]c1=O)C(=O)c1cccc(O)c1C2=O	ZINC000014586984	560222516	/nfs/dbraw/zinc/22/25/16/560222516.db2.gz	XVTLWESXXLCLIK-UHFFFAOYSA-N	-1	3	285.255	1.173	1	10	biogenic,in-vitro	CDCFHM
O=C(c1ccc([O-])c(O)c1)N1Cc2ccccc2C[C@H]1CO	ZINC000040567235	174337948	/nfs/dbraw/zinc/33/79/48/174337948.db2.gz	UHNIZWZVHGGWIF-AWEZNQCLSA-N	-1	3	299.326	1.657	1	10		CDCFHM
O=C1c2c(O)c(O)c([O-])cc2OC[C@H]1c1ccc(O)cc1	ZINC000034051452	290834417	/nfs/dbraw/zinc/83/44/17/290834417.db2.gz	NEJVHMMYJMOAPW-VIFPVBQESA-N	-1	3	288.255	1.868	1	10	biogenic,in-vitro	CDCFHM
O=C1C=C([O-])C[C@@H](O)[C@@H]1C[C@@H](O)Cc1ccc(O)c(O)c1	ZINC000095099494	560062303	/nfs/dbraw/zinc/06/23/03/560062303.db2.gz	MXRRBIYEFLXYFU-XHVZSJERSA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
O=C1C=C([O-])[C@@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@H](O)C1	ZINC000095099494	560062302	/nfs/dbraw/zinc/06/23/02/560062302.db2.gz	MXRRBIYEFLXYFU-XHVZSJERSA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
CCOC(=O)C(=Cc1cc(O)c([O-])c(O)c1)C(=O)OCC	ZINC000095586315	185012700	/nfs/dbraw/zinc/01/27/00/185012700.db2.gz	BVNYHJNDNBNBMR-UHFFFAOYSA-N	-1	3	296.275	1.313	1	10		CDCFHM
C[C@H](O)c1cc2c(o1)C(=O)c1cccc([O-])c1C2=O	ZINC000001579295	560182577	/nfs/dbraw/zinc/18/25/77/560182577.db2.gz	XJGFVZBTNKODFQ-LURJTMIESA-N	-1	3	258.229	1.814	1	10	in-vitro	CDCFHM
Nc1nc[n-]c2nc(Sc3ncc([N+](=O)[O-])s3)nc1-2	ZINC000040379310	174250130	/nfs/dbraw/zinc/25/01/30/174250130.db2.gz	SCAYUUSRUVUWAO-UHFFFAOYSA-N	-1	3	295.309	1.451	1	10		CDCFHM
Nc1[n-]cnc2nc(Sc3ncc([N+](=O)[O-])s3)nc1-2	ZINC000040379310	174250132	/nfs/dbraw/zinc/25/01/32/174250132.db2.gz	SCAYUUSRUVUWAO-UHFFFAOYSA-N	-1	3	295.309	1.451	1	10		CDCFHM
Nc1ncnc2[n-]c(Sc3ncc([N+](=O)[O-])s3)nc21	ZINC000040379310	174250133	/nfs/dbraw/zinc/25/01/33/174250133.db2.gz	SCAYUUSRUVUWAO-UHFFFAOYSA-N	-1	3	295.309	1.451	1	10		CDCFHM
Nc1ncnc2nc(Sc3ncc([N+](=O)[O-])s3)[n-]c21	ZINC000040379310	174250135	/nfs/dbraw/zinc/25/01/35/174250135.db2.gz	SCAYUUSRUVUWAO-UHFFFAOYSA-N	-1	3	295.309	1.451	1	10		CDCFHM
O=C1O[C@H](c2ccc(O)c(O)c2)Cc2cc([O-])cc(O)c21	ZINC000006092134	170175214	/nfs/dbraw/zinc/17/52/14/170175214.db2.gz	NNFSGOSBNORREV-ZDUSSCGKSA-N	-1	3	288.255	1.963	1	10		CDCFHM
O=C1c2cccc([O-])c2C2=N[C@H](CCO)Oc3cccc1c32	ZINC000096937636	185133007	/nfs/dbraw/zinc/13/30/07/185133007.db2.gz	SZKZVXQJPPRDSV-ZDUSSCGKSA-N	-1	3	295.294	1.875	1	10		CDCFHM
O=C1[N-]C(=O)[C@](c2ccccc2)(c2ccc(O)c(O)c2)N1	ZINC000006116336	170177031	/nfs/dbraw/zinc/17/70/31/170177031.db2.gz	WWEKVOUOQUHVHS-HNNXBMFYSA-N	-1	3	284.271	1.181	1	10	world	CDCFHM
O=C1[N-]C(=O)[C@@](c2ccccc2)(c2ccc(O)c(O)c2)N1	ZINC000006116536	170176970	/nfs/dbraw/zinc/17/69/70/170176970.db2.gz	WWEKVOUOQUHVHS-OAHLLOKOSA-N	-1	3	284.271	1.181	1	10	world	CDCFHM
O=C1c2ccccc2C(=O)c2c([O-])cc(CO)cc21	ZINC000006117135	170177223	/nfs/dbraw/zinc/17/72/23/170177223.db2.gz	UZLMVCOKWZNITE-UHFFFAOYSA-N	-1	3	254.241	1.660	1	10	biogenic,in-vitro	CDCFHM
COC(=O)c1cccc2c1C(=O)c1cccc([O-])c1C2=O	ZINC000038956851	174160278	/nfs/dbraw/zinc/16/02/78/174160278.db2.gz	LCMPQPBHYOSRAH-UHFFFAOYSA-N	-1	3	282.251	1.954	1	10		CDCFHM
Cc1cnc2c(c1)C(=O)c1c(O)ccc([O-])c1C2=O	ZINC000040421074	174257769	/nfs/dbraw/zinc/25/77/69/174257769.db2.gz	DRCPWPFXCJFTND-UHFFFAOYSA-N	-1	3	255.229	1.577	1	10		CDCFHM
Cc1cnc2c(c1)C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000040421074	174257770	/nfs/dbraw/zinc/25/77/70/174257770.db2.gz	DRCPWPFXCJFTND-UHFFFAOYSA-N	-1	3	255.229	1.577	1	10		CDCFHM
O=C1[N-]C(=O)C(=CNc2ccc(O)c(O)c2)c2ccccc21	ZINC000040423149	174258437	/nfs/dbraw/zinc/25/84/37/174258437.db2.gz	ZHOZSQNYXFHRNY-WQLSENKSSA-N	-1	3	296.282	1.821	1	10		CDCFHM
O=C(NCc1ccc(O)cc1O)c1ccc([O-])c(O)c1	ZINC000040564108	174336281	/nfs/dbraw/zinc/33/62/81/174336281.db2.gz	QWXDIFRZEIADFB-UHFFFAOYSA-N	-1	3	275.260	1.439	1	10	in-vivo	CDCFHM
O=C1c2ccc([O-])c(O)c2C(=O)N1C1Cc2ccccc2C1	ZINC000045300085	175355080	/nfs/dbraw/zinc/35/50/80/175355080.db2.gz	PHBLGVUHSYEHPB-UHFFFAOYSA-N	-1	3	295.294	1.861	1	10		CDCFHM
[O-]c1ccccc1[C@@H]1NNCc2nc3ccccc3n21	ZINC000084669351	178911159	/nfs/dbraw/zinc/91/11/59/178911159.db2.gz	XKOLSMALDUOQSL-OAHLLOKOSA-N	-1	3	266.304	1.897	1	10		CDCFHM
O=C(NCc1ccc(O)c(O)c1)c1ccc([O-])c(O)c1	ZINC000040564129	174336392	/nfs/dbraw/zinc/33/63/92/174336392.db2.gz	YHTZUUYSXRKERW-UHFFFAOYSA-N	-1	3	275.260	1.439	1	10		CDCFHM
O=C1c2c(O)cc([O-])c(O)c2OC[C@H]1c1ccc(O)cc1	ZINC000095099473	560062328	/nfs/dbraw/zinc/06/23/28/560062328.db2.gz	UAVAZWYMYIZWLU-VIFPVBQESA-N	-1	3	288.255	1.868	1	10	biogenic,in-vitro	CDCFHM
O=C1C=C([O-])[C@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@H](O)C1	ZINC000095099493	560062347	/nfs/dbraw/zinc/06/23/47/560062347.db2.gz	MXRRBIYEFLXYFU-UFGOTCBOSA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM
O=C1C=C([O-])C[C@@H](O)[C@H]1C[C@@H](O)Cc1ccc(O)c(O)c1	ZINC000095099493	560062349	/nfs/dbraw/zinc/06/23/49/560062349.db2.gz	MXRRBIYEFLXYFU-UFGOTCBOSA-N	-1	3	294.303	1.266	1	10	biogenic,in-vitro	CDCFHM