smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])cc1	ZINC000046015588	204334135	/nfs/dbraw/zinc/33/41/35/204334135.db2.gz	FKIDRJFKQUSJSO-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
O=C([O-])c1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2)o1	ZINC000005000819	471483023	/nfs/dbraw/zinc/48/30/23/471483023.db2.gz	RYIQESFZBPGDMY-NTUHNPAUSA-N	-2	1	345.332	2.881	40	0		EFABML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1	ZINC000007708558	471631681	/nfs/dbraw/zinc/63/16/81/471631681.db2.gz	MVUXRMJEKHJZIP-UHFFFAOYSA-N	-2	1	327.308	2.772	40	0		EFABML
CCOc1cccc(S(=O)(=O)[N-]c2ccc(C)c(C(=O)[O-])c2)c1	ZINC000337062783	474672981	/nfs/dbraw/zinc/67/29/81/474672981.db2.gz	YLHUFEMLLHGCJN-UHFFFAOYSA-N	-2	1	335.381	2.893	40	0		EFABML
O=C([O-])c1ccc(F)c([N-]S(=O)(=O)c2cccc(F)c2F)c1	ZINC000079338304	217211056	/nfs/dbraw/zinc/21/10/56/217211056.db2.gz	GZXPSYLECHBNKJ-UHFFFAOYSA-N	-2	1	331.271	2.603	40	0		EFABML
Cc1cccc(S(=O)(=O)[N-]c2cccc(C(=O)CCC(=O)[O-])c2)c1	ZINC000390834326	323780195	/nfs/dbraw/zinc/78/01/95/323780195.db2.gz	WJTAWPBOXADRAA-UHFFFAOYSA-N	-2	1	347.392	2.843	40	0		EFABML
CC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1	ZINC000012787648	471797273	/nfs/dbraw/zinc/79/72/73/471797273.db2.gz	TXQMJVBUSKCDPK-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
Nc1cccc2cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)ccc12	ZINC000001669798	471394647	/nfs/dbraw/zinc/39/46/47/471394647.db2.gz	BAYMNCHSODLCJV-UHFFFAOYSA-N	-2	1	342.376	2.921	40	0	in-vivo	EFABML
COc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1C(=O)[O-]	ZINC000047948960	472787366	/nfs/dbraw/zinc/78/73/66/472787366.db2.gz	QFONBXYOSAOIEL-UHFFFAOYSA-N	-2	1	341.772	2.848	40	0		EFABML
O=C([O-])Cc1cccc([N-]S(=O)(=O)c2cccc3c2CCCC3)c1	ZINC000748642620	601986636	/nfs/dbraw/zinc/98/66/36/601986636.db2.gz	HWNUWHWJRUCBAE-UHFFFAOYSA-N	-2	1	345.420	2.993	40	0		EFABML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)cc(F)c1	ZINC000012847101	207258332	/nfs/dbraw/zinc/25/83/32/207258332.db2.gz	SDYDQANDNGOINL-UHFFFAOYSA-N	-2	1	327.308	2.772	40	0		EFABML
Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)COC3)ccc1C(=O)[O-]	ZINC000096403841	473380509	/nfs/dbraw/zinc/38/05/09/473380509.db2.gz	TZFJFNGJTJYBAH-UHFFFAOYSA-N	-2	1	333.365	2.524	40	0		EFABML
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1	ZINC000007053732	471587522	/nfs/dbraw/zinc/58/75/22/471587522.db2.gz	JIZAIUJLSAGBOS-UHFFFAOYSA-N	-2	1	329.736	2.978	40	0		EFABML
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1Cl	ZINC000037641993	213162067	/nfs/dbraw/zinc/16/20/67/213162067.db2.gz	DYAHCHCIVMBTNL-UHFFFAOYSA-N	-2	1	329.736	2.978	40	0		EFABML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1F	ZINC000013362337	471827449	/nfs/dbraw/zinc/82/74/49/471827449.db2.gz	KESIKBGKXYHQPG-UHFFFAOYSA-N	-2	1	329.736	2.978	40	0		EFABML
O=P([O-])([O-])[C@H](Nc1ncccn1)c1ccc(Br)cc1	ZINC000016546040	471940575	/nfs/dbraw/zinc/94/05/75/471940575.db2.gz	XBROFGBZURFSIY-JTQLQIEISA-N	-2	1	344.105	2.528	40	0		EFABML
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc3ncccc3c2)cc1	ZINC000357878803	476666679	/nfs/dbraw/zinc/66/66/79/476666679.db2.gz	CPOVSMKRFRPRNM-UHFFFAOYSA-N	-2	1	342.376	2.663	40	0		EFABML
Cc1nc(COc2ccc(C(C)(C)C)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000217391080	241246553	/nfs/dbraw/zinc/24/65/53/241246553.db2.gz	BCROXPCNMMMCDK-UHFFFAOYSA-N	-2	1	330.384	2.582	40	0		EFABML
O=C([O-])c1ccccc1C(O)=CC([O-])(C(F)(F)F)C(F)(F)F	ZINC000001615017	471394552	/nfs/dbraw/zinc/39/45/52/471394552.db2.gz	NPNNVIVQEIQVRY-UHFFFAOYSA-N	-2	1	330.180	2.813	40	0		EFABML
COc1cccc([C@H](NCc2ccccc2F)P(=O)([O-])[O-])c1	ZINC000012949539	471808668	/nfs/dbraw/zinc/80/86/68/471808668.db2.gz	SZASGUDOLASNDQ-OAHLLOKOSA-N	-2	1	325.276	2.800	40	0		EFABML
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1	ZINC000013362416	471827461	/nfs/dbraw/zinc/82/74/61/471827461.db2.gz	VCBSOYNMMHJWMI-UHFFFAOYSA-N	-2	1	337.328	2.527	40	0		EFABML
O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3ncco3)c2)cc1	ZINC000132816753	534546898	/nfs/dbraw/zinc/54/68/98/534546898.db2.gz	DDFWTGTYWBIVNI-UHFFFAOYSA-N	-2	1	344.348	2.841	40	0		EFABML
O=C([O-])c1ccc(N2CCCC2)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000217505478	241255385	/nfs/dbraw/zinc/25/53/85/241255385.db2.gz	IVZLHJRXDTZRHA-UHFFFAOYSA-N	-2	1	346.408	2.786	40	0		EFABML
O=S(=O)([O-])CCCSC(=S)Sc1nc2ccccc2[n-]1	ZINC000006184586	471535582	/nfs/dbraw/zinc/53/55/82/471535582.db2.gz	XPPWFNCJTHIJTB-UHFFFAOYSA-N	-2	1	348.496	2.951	40	0		EFABML
O=C([O-])c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013263437	471823973	/nfs/dbraw/zinc/82/39/73/471823973.db2.gz	RLVLVNMXLKOSOY-UHFFFAOYSA-N	-2	1	329.736	2.978	40	0		EFABML
COc1cccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1	ZINC000005132689	471487734	/nfs/dbraw/zinc/48/77/34/471487734.db2.gz	KBDXWDHELGZKDZ-UHFFFAOYSA-N	-2	1	335.381	2.513	40	0		EFABML
O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl	ZINC000068933093	215347116	/nfs/dbraw/zinc/34/71/16/215347116.db2.gz	GQPMUMPHEOUDFA-UHFFFAOYSA-N	-2	1	341.772	2.604	40	0		EFABML
CC(=O)c1cccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])c1	ZINC000013464580	471830661	/nfs/dbraw/zinc/83/06/61/471830661.db2.gz	JTUFMCMMRROOHE-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
O=P([O-])([O-])[C@@H](Nc1ncccn1)c1ccc(Br)cc1	ZINC000016546038	471940323	/nfs/dbraw/zinc/94/03/23/471940323.db2.gz	XBROFGBZURFSIY-SNVBAGLBSA-N	-2	1	344.105	2.528	40	0		EFABML
CC[C@H](C)n1ncc([N-]S(=O)(=O)c2cc([O-])cc(F)c2)c1C	ZINC000585140630	479298097	/nfs/dbraw/zinc/29/80/97/479298097.db2.gz	HUNBORWEFZHKRT-VIFPVBQESA-N	-2	1	327.381	2.808	40	0		EFABML
Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1F	ZINC000005134928	210395992	/nfs/dbraw/zinc/39/59/92/210395992.db2.gz	RHJXDZCWMDVADM-UHFFFAOYSA-N	-2	1	337.372	2.952	40	0		EFABML
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1	ZINC000012532528	471779387	/nfs/dbraw/zinc/77/93/87/471779387.db2.gz	JJLPMQZVIFKHKF-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1	ZINC000013078559	471814973	/nfs/dbraw/zinc/81/49/73/471814973.db2.gz	BHCSJAQDYZIPPD-UHFFFAOYSA-N	-2	1	347.392	2.707	40	0		EFABML
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1Cl	ZINC000003319821	210005367	/nfs/dbraw/zinc/00/53/67/210005367.db2.gz	UDTSXCFGBYQAIZ-UHFFFAOYSA-N	-2	1	341.772	2.848	40	0		EFABML
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(F)cc2F)c1	ZINC000078353990	217043167	/nfs/dbraw/zinc/04/31/67/217043167.db2.gz	GQKGEFVWNNBQBB-UHFFFAOYSA-N	-2	1	331.271	2.603	40	0		EFABML
O=C([O-])c1ccc(-c2ccc(C=C3NC(=S)[N-]C3=O)o2)cc1Cl	ZINC000000450157	471361692	/nfs/dbraw/zinc/36/16/92/471361692.db2.gz	UNORYPSOLSSQEY-IZZDOVSWSA-N	-2	1	348.767	2.643	40	0		EFABML
COc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1	ZINC000028497907	472227806	/nfs/dbraw/zinc/22/78/06/472227806.db2.gz	SKIRDBGSEXVRMN-UHFFFAOYSA-N	-2	1	341.772	2.848	40	0		EFABML
CC(C)(C)c1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000223443665	474186024	/nfs/dbraw/zinc/18/60/24/474186024.db2.gz	AUUVPFQZINVSGF-UHFFFAOYSA-N	-2	1	330.384	2.664	40	0		EFABML
COc1cccc([C@@H](NCc2ccccc2F)P(=O)([O-])[O-])c1	ZINC000012949536	471807714	/nfs/dbraw/zinc/80/77/14/471807714.db2.gz	SZASGUDOLASNDQ-HNNXBMFYSA-N	-2	1	325.276	2.800	40	0		EFABML
CC[C@@H](C)n1ncc([N-]S(=O)(=O)c2cc([O-])cc(F)c2)c1C	ZINC000585140629	479297550	/nfs/dbraw/zinc/29/75/50/479297550.db2.gz	HUNBORWEFZHKRT-SECBINFHSA-N	-2	1	327.381	2.808	40	0		EFABML
Cc1cc2cc[nH]c2cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000390835352	323781325	/nfs/dbraw/zinc/78/13/25/323781325.db2.gz	LORQJAAUEHIQDE-UHFFFAOYSA-N	-2	1	330.365	2.975	40	0		EFABML
CC(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1	ZINC000005392741	471503596	/nfs/dbraw/zinc/50/35/96/471503596.db2.gz	JFZXVTMOFQWTDO-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
O=C([O-])CCC[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	ZINC000085344766	472237503	/nfs/dbraw/zinc/23/75/03/472237503.db2.gz	BXHIGUONWYPHDV-UHFFFAOYSA-N	-2	1	346.619	2.790	40	0		EFABML
Cc1nc2ccc(S(=O)(=O)[N-]c3cccc(CC(=O)[O-])c3)cc2o1	ZINC001320440049	960978141	/nfs/dbraw/zinc/97/81/41/960978141.db2.gz	IGGNNDZXEISTDR-UHFFFAOYSA-N	-2	1	346.364	2.564	40	0		EFABML
O=C([O-])c1ccc(NC2CC2)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000217503707	241254843	/nfs/dbraw/zinc/25/48/43/241254843.db2.gz	BFUQZNLIXZEHAF-UHFFFAOYSA-N	-2	1	332.381	2.760	40	0		EFABML
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1	ZINC000028940192	472244227	/nfs/dbraw/zinc/24/42/27/472244227.db2.gz	WDGOGKVRHDCGDU-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])c1	ZINC000046015589	472496457	/nfs/dbraw/zinc/49/64/57/472496457.db2.gz	REKHSLUILUDQEI-UHFFFAOYSA-N	-2	1	333.365	2.697	40	0		EFABML
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1F	ZINC000036403465	213098311	/nfs/dbraw/zinc/09/83/11/213098311.db2.gz	HAMSDFCWDSWNAI-UHFFFAOYSA-N	-2	1	329.736	2.978	40	0		EFABML
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)cc1	ZINC000005135031	210397620	/nfs/dbraw/zinc/39/76/20/210397620.db2.gz	AQOBXOVYXPVWIR-UHFFFAOYSA-N	-2	1	345.420	2.993	40	0		EFABML