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-])[C@@H](Cc1cc(O)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1	ZINC000028872155	561974375	/nfs/dbraw/zinc/97/43/75/561974375.db2.gz	SVFYFOYQVOGZFH-QMMMGPOBSA-N	-2	0	510.960	4.502	1	10		KJCFRL
O=C([O-])[C@H](Cc1cc(O)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1	ZINC000028872160	561974397	/nfs/dbraw/zinc/97/43/97/561974397.db2.gz	SVFYFOYQVOGZFH-MRVPVSSYSA-N	-2	0	510.960	4.502	1	10		KJCFRL
Nc1cc(N)c(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(N)cc(N)cc4C(=O)[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(C(=O)[O-])c1	ZINC000029395887	562018482	/nfs/dbraw/zinc/01/84/82/562018482.db2.gz	DPNJLXWLUJLBKO-PQPAXGAQSA-N	-4	0	696.680	4.906	1	10		KJCFRL
O=C([O-])[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049678176	562668497	/nfs/dbraw/zinc/66/84/97/562668497.db2.gz	URCAXSZEZCAAGZ-GOSISDBHSA-N	-2	0	585.878	4.878	1	10		KJCFRL
O=C([O-])[C@H](Cc1ccc(Cl)c(Br)c1)NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049680023	562669067	/nfs/dbraw/zinc/66/90/67/562669067.db2.gz	FWWBROHHUFLCBE-SFHVURJKSA-N	-2	0	630.329	4.987	1	10		KJCFRL
CC(C)(c1ccc(Cl)cc1)[C@H](NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)C(=O)[O-]	ZINC000049694624	562669617	/nfs/dbraw/zinc/66/96/17/562669617.db2.gz	USRGNEZLECHOFS-OAQYLSRUSA-N	-2	0	579.487	4.960	1	10		KJCFRL
O=C([O-])[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccc(I)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049722965	562672738	/nfs/dbraw/zinc/67/27/38/562672738.db2.gz	NPICNRXSUIQSCR-SFHVURJKSA-N	-2	0	677.329	4.829	1	10		KJCFRL
O=C([O-])[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049723323	562673231	/nfs/dbraw/zinc/67/32/31/562673231.db2.gz	URCAXSZEZCAAGZ-SFHVURJKSA-N	-2	0	585.878	4.878	1	10		KJCFRL
O=C([O-])[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049723371	562673325	/nfs/dbraw/zinc/67/33/25/562673325.db2.gz	ORNPSHYZIGSMSG-SFHVURJKSA-N	-2	0	658.325	4.582	1	10		KJCFRL
O=C(c1cc(O)c([O-])c(Br)c1Br)c1cc(O)c([O-])c(Br)c1Br	ZINC000084616634	562744660	/nfs/dbraw/zinc/74/46/60/562744660.db2.gz	GRAAUASNIXRSFP-UHFFFAOYSA-N	-2	0	561.802	4.790	1	10		KJCFRL
O=S(=O)([N-]c1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc(S(=O)(=O)c2ccccc2)s1	ZINC000084669454	562747997	/nfs/dbraw/zinc/74/79/97/562747997.db2.gz	LVUSTDNWLDCWPW-UHFFFAOYSA-N	-2	0	544.661	4.510	1	10		KJCFRL
O=C([O-])c1cc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)ccc1NC(=S)NCCc1ccc(O)c(O)c1	ZINC000095587454	562774324	/nfs/dbraw/zinc/77/43/24/562774324.db2.gz	CLIRKOSWLQJQNH-UHFFFAOYSA-N	-2	0	542.569	4.909	1	10		KJCFRL
Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000095591698	562775707	/nfs/dbraw/zinc/77/57/07/562775707.db2.gz	PZFYMTRZIJQPQA-UHFFFAOYSA-N	-2	0	738.756	4.999	1	10		KJCFRL
Cc1ccccc1S(=O)(=O)Nc1cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c2ccccc12	ZINC000100115025	562806850	/nfs/dbraw/zinc/80/68/50/562806850.db2.gz	XIDSBKAFQBQCKH-FQEVSTJZSA-N	-2	0	509.502	4.821	1	10		KJCFRL
Cc1ccccc1S(=O)(=O)Nc1cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c2ccccc12	ZINC000100115028	562806829	/nfs/dbraw/zinc/80/68/29/562806829.db2.gz	XIDSBKAFQBQCKH-HXUWFJFHSA-N	-2	0	509.502	4.821	1	10		KJCFRL
Cc1cc(/C=C2\SC(=S)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1	ZINC000103243395	562819682	/nfs/dbraw/zinc/81/96/82/562819682.db2.gz	VUTIHJDUKBHTBC-FBHDLOMBSA-N	-2	0	508.577	4.598	1	10		KJCFRL
Cc1cc(/C=C2\SC(=S)N(Cc3cccc(C(=O)[O-])c3)C2=O)c(C)n1-c1ccc(O)c(C(=O)[O-])c1	ZINC000103243415	562819686	/nfs/dbraw/zinc/81/96/86/562819686.db2.gz	YUZPSSAUJICUNH-FBHDLOMBSA-N	-2	0	508.577	4.598	1	10		KJCFRL
O=S(=O)([N-]c1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1ccc(F)c(Cl)c1	ZINC000103267372	562822390	/nfs/dbraw/zinc/82/23/90/562822390.db2.gz	FMEJJYXVRRMROM-UHFFFAOYSA-N	-2	0	501.952	4.956	1	10		KJCFRL
O=S(=O)([N-]c1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1cccc2cccnc21	ZINC000103267383	562822385	/nfs/dbraw/zinc/82/23/85/562822385.db2.gz	VZDOKOWZRZHXFB-UHFFFAOYSA-N	-2	0	500.565	4.712	1	10		KJCFRL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2C)c(=O)c1N=Nc1[nH]nc2nc3cc4ccccc4cc3cc21	ZINC000103271849	562823043	/nfs/dbraw/zinc/82/30/43/562823043.db2.gz	RVTCSOVXZLPIMK-CNGAEFARSA-N	-2	0	513.539	4.694	1	10		KJCFRL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2C)c(=O)c1N=Nc1[nH]nc2nc3cc4ccccc4cc3cc21	ZINC000103271851	562823022	/nfs/dbraw/zinc/82/30/22/562823022.db2.gz	RVTCSOVXZLPIMK-LKYPFNHXSA-N	-2	0	513.539	4.694	1	10		KJCFRL
CC(C)(C)c1ccc(-n2[n-]c(C(=O)[O-])c(NN=C3C(=O)C=C(S(=O)(=O)[O-])c4ccccc43)c2=O)cc1	ZINC000169324899	562857541	/nfs/dbraw/zinc/85/75/41/562857541.db2.gz	APGVLYUVSWKPPI-OCEACIFDSA-N	-3	0	510.528	4.682	1	10		KJCFRL
Cc1[n-]n(-c2ccc(Cl)cc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2)cc1	ZINC000169330016	562858619	/nfs/dbraw/zinc/85/86/19/562858619.db2.gz	GLZWPCJHUUYXGY-OCEACIFDSA-N	-2	0	563.013	4.866	1	10		KJCFRL
Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169330412	562858682	/nfs/dbraw/zinc/85/86/82/562858682.db2.gz	BJZPPDSAHNIFAP-GHVJWSGMSA-N	-2	0	550.334	4.600	1	10		KJCFRL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169330691	562858767	/nfs/dbraw/zinc/85/87/67/562858767.db2.gz	BBQXXHZRZHBIPJ-WCWDXBQESA-N	-3	0	573.392	4.548	1	10		KJCFRL
O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(Nc3nc(Nc4ccc(S(=O)(=O)[O-])cc4)nc(=O)[n-]3)ccc1S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C2)c1ccccc1	ZINC000169357925	562863959	/nfs/dbraw/zinc/86/39/59/562863959.db2.gz	PYVIZSFNPMIUEY-XQQUEIPISA-N	-5	0	888.853	4.578	1	10		KJCFRL
Nc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000299849715	562890523	/nfs/dbraw/zinc/89/05/23/562890523.db2.gz	RIDXKKZIOWGUDM-UHFFFAOYSA-N	-2	0	539.792	4.714	1	10		KJCFRL