smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2	ZINC000004131738	304253580	/nfs/dbraw/zinc/25/35/80/304253580.db2.gz	RKSORIGFRQYENG-HOTUBEGUSA-N	-2	0	259.261	1.923	10	10		CDCERL
Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)o1	ZINC000773230667	575793421	/nfs/dbraw/zinc/79/34/21/575793421.db2.gz	KKAABAZRKNQOKW-UHFFFAOYSA-N	-2	0	297.288	1.793	10	10		CDCERL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccnc2)ccc1O	ZINC000019512278	727351425	/nfs/dbraw/zinc/35/14/25/727351425.db2.gz	SNOBHOSXSZQQEO-UHFFFAOYSA-N	-2	0	294.288	1.286	10	10		CDCERL
O=C([O-])[C@@H]1CS[C@H](c2cccc(Cl)c2[O-])N1	ZINC000083242760	178367516	/nfs/dbraw/zinc/36/75/16/178367516.db2.gz	IGAXAOLEMZRKEL-IONNQARKSA-N	-2	0	259.714	1.834	10	10		CDCERL
O=C([O-])[C@H]1CS[C@H](c2cccc(Cl)c2[O-])N1	ZINC000083242762	178367814	/nfs/dbraw/zinc/36/78/14/178367814.db2.gz	IGAXAOLEMZRKEL-VXNVDRBHSA-N	-2	0	259.714	1.834	10	10		CDCERL
O=C([O-])c1ccc2c(c1)C(=O)c1ccc(C(=O)[O-])cc1C2=O	ZINC000004256156	304252284	/nfs/dbraw/zinc/25/22/84/304252284.db2.gz	ZUTFCPOKQHJATC-UHFFFAOYSA-N	-2	0	296.234	1.858	10	10		CDCERL
Nc1c(C(=O)[O-])sc2nc3c(c(C(=O)[O-])c12)CCC3	ZINC000409441184	342169865	/nfs/dbraw/zinc/16/98/65/342169865.db2.gz	NRPOZYGAQJYCOY-UHFFFAOYSA-N	-2	0	278.289	1.764	10	10		CDCERL
Cc1n[nH]cc1S(=O)(=O)[N-]c1ccc([O-])c([N+](=O)[O-])c1	ZINC000775286292	825881610	/nfs/dbraw/zinc/88/16/10/825881610.db2.gz	MMEJKZUFVNZVMZ-UHFFFAOYSA-N	-2	0	298.280	1.133	10	10		CDCERL
O=c1c2cc(O)c(O)cc2oc2c(O)c(O)ccc12	ZINC000014764592	365777340	/nfs/dbraw/zinc/77/73/40/365777340.db2.gz	ZIUFQHOTGSSKBS-UHFFFAOYSA-N	-2	0	260.201	1.769	10	10		CDCERL
O=C1c2ccc(O)c(O)c2C(=O)c2ccc(O)c(O)c21	ZINC000004964148	170046034	/nfs/dbraw/zinc/04/60/34/170046034.db2.gz	UIAOMKQPMHYQTQ-UHFFFAOYSA-N	-2	0	272.212	1.284	10	10	in-vitro	CDCERL
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cccs1	ZINC000042337473	725072902	/nfs/dbraw/zinc/07/29/02/725072902.db2.gz	WNIBTAVCQMGMBV-UHFFFAOYSA-N	-2	0	299.329	1.953	10	10		CDCERL
COc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1Cl	ZINC000057569772	524364088	/nfs/dbraw/zinc/36/40/88/524364088.db2.gz	CUEGKEKOPHDMJJ-UHFFFAOYSA-N	-2	0	273.672	1.324	10	10		CDCERL
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cccnc1	ZINC000048847225	745321867	/nfs/dbraw/zinc/32/18/67/745321867.db2.gz	MUZHGIVNTNEEOX-UHFFFAOYSA-N	-2	0	294.288	1.286	10	10		CDCERL
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccoc2)ccc1[O-]	ZINC000795348567	934803783	/nfs/dbraw/zinc/80/37/83/934803783.db2.gz	OTROAQFTMWXREG-UHFFFAOYSA-N	-2	0	284.249	1.694	10	10		CDCERL
O=C([O-])c1ccc(NC(=O)c2cc([O-])[nH]c(=O)c2)cc1O	ZINC000019518028	170824073	/nfs/dbraw/zinc/82/40/73/170824073.db2.gz	PSCUMRFDJAGMCB-UHFFFAOYSA-N	-2	0	290.231	1.149	10	10		CDCERL
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccoc1	ZINC000794760717	1164583519	/nfs/dbraw/zinc/58/35/19/1164583519.db2.gz	SIGCXFKGMWFKAE-UHFFFAOYSA-N	-2	0	283.261	1.484	10	10		CDCERL
Cc1nc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)c[nH]1	ZINC000133746453	795500386	/nfs/dbraw/zinc/50/03/86/795500386.db2.gz	WTAILVPKGYAKFW-UHFFFAOYSA-N	-2	0	298.280	1.133	10	10		CDCERL
Cc1oncc1[N-]S(=O)(=O)c1cc(F)cc(F)c1[O-]	ZINC000821192000	826158010	/nfs/dbraw/zinc/15/80/10/826158010.db2.gz	QWBZHOOYSZPPTN-UHFFFAOYSA-N	-2	0	290.247	1.768	10	10		CDCERL
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2	ZINC000003684699	304253590	/nfs/dbraw/zinc/25/35/90/304253590.db2.gz	RKSORIGFRQYENG-YGOYTEALSA-N	-2	0	259.261	1.923	10	10		CDCERL
Cn1cc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])cn1	ZINC000753014996	577140361	/nfs/dbraw/zinc/14/03/61/577140361.db2.gz	AWLYMJOTGZRSLA-UHFFFAOYSA-N	-2	0	289.263	1.205	10	10		CDCERL
O=C([O-])[C@@H]1CS[C@@H](c2cccc(Cl)c2[O-])N1	ZINC000083242761	178367688	/nfs/dbraw/zinc/36/76/88/178367688.db2.gz	IGAXAOLEMZRKEL-CBAPKCEASA-N	-2	0	259.714	1.834	10	10		CDCERL
O=C([O-])[C@H]1CS[C@@H](c2cccc(Cl)c2[O-])N1	ZINC000083242763	178367708	/nfs/dbraw/zinc/36/77/08/178367708.db2.gz	IGAXAOLEMZRKEL-APPZFPTMSA-N	-2	0	259.714	1.834	10	10		CDCERL
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccco2)ccc1[O-]	ZINC000783532022	841835472	/nfs/dbraw/zinc/83/54/72/841835472.db2.gz	HXZSVLIKTWZHJT-UHFFFAOYSA-N	-2	0	284.249	1.694	10	10		CDCERL
CC1(c2nc(=NC(=O)c3cccc(O)c3[O-])s[n-]2)CC1	ZINC000529698496	368088747	/nfs/dbraw/zinc/08/87/47/368088747.db2.gz	MXWRGMGRZFFUEF-UHFFFAOYSA-N	-2	0	291.332	1.675	10	10		CDCERL
Cn1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])n1	ZINC000753016650	577140073	/nfs/dbraw/zinc/14/00/73/577140073.db2.gz	JAWMYMNRQSVRFI-UHFFFAOYSA-N	-2	0	289.263	1.205	10	10		CDCERL
O=C([O-])c1cc(NC(=O)c2cc([O-])[nH]c(=O)c2)ccc1O	ZINC000019486197	170812491	/nfs/dbraw/zinc/81/24/91/170812491.db2.gz	AXDGLIBMVHKBQJ-UHFFFAOYSA-N	-2	0	290.231	1.149	10	10		CDCERL