smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(N=Nc2c(N)c(C)cc(N=Nc3ccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)cc3)c2N)c(S(=O)(=O)[O-])c1	ZINC000004822064	561695585	/nfs/dbraw/zinc/69/55/85/561695585.db2.gz	YQRCCACEVOHSDF-JYZMYSRCSA-N	-2	0	588.606	7.365	1	10		KKCFRL
COc1cc(C(=O)[O-])c(Oc2c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c(O)cc(C)c2C(=O)[O-])c(O)c1C	ZINC000026990941	561832559	/nfs/dbraw/zinc/83/25/59/561832559.db2.gz	ZXQOQXWMEFBDEV-ZIXYTPEYSA-N	-2	0	678.779	6.618	1	10		KKCFRL
COc1cc2c(c([O-])c1[C@H](CC(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000049841249	562688147	/nfs/dbraw/zinc/68/81/47/562688147.db2.gz	RVMDRFGVGIPJRT-STEKTNRRSA-N	-2	0	718.843	9.082	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171096	562741530	/nfs/dbraw/zinc/74/15/30/562741530.db2.gz	YFOMIXVKQFXFAD-XUZZJYLKSA-N	-2	0	622.171	5.956	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186088	562742404	/nfs/dbraw/zinc/74/24/04/562742404.db2.gz	QAIUVIZFZVKINX-ZEQKJWHPSA-N	-2	0	632.141	5.600	1	10		KKCFRL
O=C(c1ccccc1)c1ccc(N2C(=O)/C(=C/c3ccccc3[S-])N=C2c2ccccc2)c(N2C(=O)/C(=C/c3ccccc3[S-])N=C2c2ccccc2)c1	ZINC000095550204	562760021	/nfs/dbraw/zinc/76/00/21/562760021.db2.gz	UDTSIKWASHCMMQ-APKAYSKISA-N	-2	0	738.894	9.164	1	10		KKCFRL
Cc1c/c(=N/CC/N=c2/cc(C)c3ccc([O-])c(/N=N/C4=NCCS4)c3o2)oc2c1ccc([O-])c2/N=N/C1=NCCS1	ZINC000098083449	562805444	/nfs/dbraw/zinc/80/54/44/562805444.db2.gz	XLNVUHRIUOLYPA-KWSAYTQBSA-N	-2	0	602.702	6.082	1	10		KKCFRL
CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12	ZINC000103267397	562822416	/nfs/dbraw/zinc/82/24/16/562822416.db2.gz	IMPCCMCFUGDOMS-UHFFFAOYSA-N	-2	0	542.646	5.383	1	10		KKCFRL
O=C1N=C(NCCCCCCCNC2=NC(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)S2)SC1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000150542543	562844267	/nfs/dbraw/zinc/84/42/67/562844267.db2.gz	GSRANTSKGOCBPU-FDYZEBBJSA-N	-2	0	852.263	7.918	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(Cl)cc4)c3=O)cc2)cc1	ZINC000150608312	562848148	/nfs/dbraw/zinc/84/81/48/562848148.db2.gz	OTMIPYWBWFHOEW-WGIMYWDQSA-N	-2	0	857.693	6.278	1	10		KKCFRL
CCOC(=O)c1[n-]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169330026	562858639	/nfs/dbraw/zinc/85/86/39/562858639.db2.gz	UDMVBWHZJXETRF-BYYHNAKLSA-N	-2	0	538.582	5.161	1	10		KKCFRL
O=C([O-])C1=CC(=O)C=C([O-])C1=NNc1ccc(C=Cc2ccc(NN=C3C([O-])=CC(=O)C=C3C(=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000003928388	561687037	/nfs/dbraw/zinc/68/70/37/561687037.db2.gz	LWQNXPPXZNGPSL-QJVDOFEUSA-N	-6	0	700.616	5.400	1	10		KKCFRL
C[C@H](c1ccc(Cl)c(Cl)c1)[C@H](NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)C(=O)[O-]	ZINC000049679666	562668979	/nfs/dbraw/zinc/66/89/79/562668979.db2.gz	YBFGWZGZBSTYEM-GIPWTMENSA-N	-2	0	599.905	5.439	1	10		KKCFRL
Cc1cc([N-]S(=O)(=O)c2ccc(/N=N/c3c(C)n(-c4ccc(S(=O)(=O)[N-]c5ccncn5)cc4)nc3Nc3ccccc3)cc2)no1	ZINC000082182229	562742202	/nfs/dbraw/zinc/74/22/02/562742202.db2.gz	ZKACPEZNSSVIGA-XAHDOWKMSA-N	-2	0	670.737	6.028	1	10		KKCFRL
CCO[P@@](=O)([O-])[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc([C@@H](Nc2ccc(/N=N/c3ccccc3)cc2)[P@](=O)([O-])OCC)cc1	ZINC000082185784	562742362	/nfs/dbraw/zinc/74/23/62/562742362.db2.gz	JNPLCGCDHLGTLQ-PPGGDBJBSA-N	-2	0	712.684	11.183	1	10		KKCFRL
O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)[O-])C4=O)cc3)cc2)SC1=S	ZINC000095613269	562786187	/nfs/dbraw/zinc/78/61/87/562786187.db2.gz	MEWOLNCWQUCYPM-BOVCXGLBSA-N	-2	0	796.970	6.939	1	10		KKCFRL
COc1cc2c(c([O-])c1[C@H](C[C@@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000095615737	562787484	/nfs/dbraw/zinc/78/74/84/562787484.db2.gz	NJNLSHFEGBVWNG-GTOYXRPOSA-N	-2	0	786.962	10.808	1	10		KKCFRL
COc1cc2c(c([O-])c1[C@H](C[C@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000095615739	562787506	/nfs/dbraw/zinc/78/75/06/562787506.db2.gz	NJNLSHFEGBVWNG-GOHVIOFYSA-N	-2	0	786.962	10.808	1	10		KKCFRL
O=C([O-])c1cc(=O)c2c(OCc3ccc(/N=N/c4ccc(COc5cccc6oc(C(=O)[O-])cc(=O)c56)cc4)cc3)cccc2o1	ZINC000096923487	562802091	/nfs/dbraw/zinc/80/20/91/562802091.db2.gz	OOEZOMUTTZQAGB-ULDVOPSXSA-N	-2	0	618.554	6.869	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(Cl)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4cccc(Cl)c4)c3=O)cc2)cc1	ZINC000150596838	562846738	/nfs/dbraw/zinc/84/67/38/562846738.db2.gz	WNXIJIPKGDMBAN-QWGAZDNNSA-N	-2	0	857.693	6.278	1	10		KKCFRL
O=C([O-])[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1cc(Cl)c(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049670018	562668170	/nfs/dbraw/zinc/66/81/70/562668170.db2.gz	HZXXERMOALHIDU-SFHVURJKSA-N	-2	0	648.319	5.126	1	10		KKCFRL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1[nH]nc2nc3cc4ccccc4cc3cc12	ZINC000098081887	562805161	/nfs/dbraw/zinc/80/51/61/562805161.db2.gz	AWORGDXESRFWQT-GRMDPGNGSA-N	-2	0	568.402	5.693	1	10		KKCFRL
O=S(=O)([N-]c1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1ccc(-c2ccccc2)cc1	ZINC000103267399	562822429	/nfs/dbraw/zinc/82/24/29/562822429.db2.gz	UCLRPAKBFDLSTO-UHFFFAOYSA-N	-2	0	525.615	5.831	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccccc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccccc4Cl)c3=O)cc2)cc1	ZINC000150610063	562848324	/nfs/dbraw/zinc/84/83/24/562848324.db2.gz	GRDJGKGOFBCOEO-QWGAZDNNSA-N	-2	0	857.693	6.278	1	10		KKCFRL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)[O-])c3)n2)ccc1S(=O)(=O)[O-]	ZINC000169330052	562858645	/nfs/dbraw/zinc/85/86/45/562858645.db2.gz	HOJRLZWVHXVELM-XAHDOWKMSA-N	-4	0	807.032	5.262	1	10		KKCFRL
O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)[O-])o3)C2=O)c1	ZINC000653837742	562914763	/nfs/dbraw/zinc/91/47/63/562914763.db2.gz	ZMTQIEODEJVNQW-YVLHZVERSA-N	-2	0	504.804	5.345	1	10		KKCFRL
O=C([O-])[C@H](Cc1ccc(Cl)c(Br)c1)NC(=O)c1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049680027	562669066	/nfs/dbraw/zinc/66/90/66/562669066.db2.gz	XIBRIFALUALBJO-SFHVURJKSA-N	-2	0	674.780	5.096	1	10		KKCFRL
CCCCc1nc2cc(OC)cc(C(=O)[O-])c2n1Cc1ccc(N(CC)[C@H](C(=O)[O-])c2ccccc2)cc1	ZINC000066066018	562709222	/nfs/dbraw/zinc/70/92/22/562709222.db2.gz	PIYCIQKRVOYHCA-MHZLTWQESA-N	-2	0	515.610	5.786	1	10		KKCFRL
O=C(Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1)c1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3NC(=O)c3ccccc3)C=C2S(=O)(=O)[O-])cc1	ZINC000095538171	562754527	/nfs/dbraw/zinc/75/45/27/562754527.db2.gz	IOFNDTWKUMAFOH-HEFFKOSUSA-N	-3	0	776.783	6.359	1	10		KKCFRL
CC(=O)Nc1cc(/N=N/c2ccc(NC(=O)c3ccc(N)cc3)cc2C)c(S(=O)(=O)[O-])cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000095538282	562754639	/nfs/dbraw/zinc/75/46/39/562754639.db2.gz	VLTOAILMNHIVPM-CSJPDCIZSA-N	-2	0	755.795	8.528	1	10		KKCFRL
O=S(=O)([N-]c1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1ccc(C(F)(F)F)cc1	ZINC000103267391	562822448	/nfs/dbraw/zinc/82/24/48/562822448.db2.gz	HJPDXFIHCYPEKU-UHFFFAOYSA-N	-2	0	517.514	5.183	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(Cl)cc4)c3=O)cc2)cc1	ZINC000150608307	562848166	/nfs/dbraw/zinc/84/81/66/562848166.db2.gz	OTMIPYWBWFHOEW-QWGAZDNNSA-N	-2	0	857.693	6.278	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccccc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccccc4Cl)c3=O)cc2)cc1	ZINC000150610066	562848332	/nfs/dbraw/zinc/84/83/32/562848332.db2.gz	GRDJGKGOFBCOEO-WESJZRNLSA-N	-2	0	857.693	6.278	1	10		KKCFRL
COc1cc([O-])cc2oc(-c3ccc(O)cc3)c(-c3c([O-])cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c3[O-])c(=O)c12	ZINC000085832363	291971917	/nfs/dbraw/zinc/97/19/17/291971917.db2.gz	OWXHLGFCBRPTAG-UHFFFAOYSA-N	-3	0	568.490	5.143	1	10	biogenic,in-vitro	KKCFRL
O=c1cc(-c2ccccc2Cl)oc2c([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3[O-])ccc([O-])c12	ZINC000008680788	561707108	/nfs/dbraw/zinc/70/71/08/561707108.db2.gz	HMNLBODGLBXMJO-UHFFFAOYSA-N	-3	0	512.754	5.632	3	10	aggregator	KKCFRL
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000036179293	562049893	/nfs/dbraw/zinc/04/98/93/562049893.db2.gz	LXKDAESPBPCSJF-PTSWNOGYSA-N	-2	0	500.444	6.117	1	10		KKCFRL
O=C([O-])[C@@H](NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000049678851	562668692	/nfs/dbraw/zinc/66/86/92/562668692.db2.gz	LRTZXPIGDJRNRT-SANMLTNESA-N	-2	0	661.976	6.467	1	10		KKCFRL
COc1cc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])c(C)c2)c(C)cc1/N=N/c1ccc(NC(=O)c2ccc(N)cc2)cc1C	ZINC000095538509	562754846	/nfs/dbraw/zinc/75/48/46/562754846.db2.gz	JOJHDPRFNMKYMD-AIPHFEBLSA-N	-2	0	756.823	9.195	1	10		KKCFRL
O=C([O-])c1cc(NS(=O)(=O)c2cc(O)c3ccc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)Nc6ccc(O)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1O	ZINC000095541538	562756156	/nfs/dbraw/zinc/75/61/56/562756156.db2.gz	ZSRYJKQIDHBWDM-UHFFFAOYSA-N	-2	0	774.742	5.457	1	10		KKCFRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c3nc3cc(Cl)ccc3c4Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)cc2)no1	ZINC000095551834	562760458	/nfs/dbraw/zinc/76/04/58/562760458.db2.gz	QXSBTBILCMBWID-UHFFFAOYSA-N	-2	0	744.211	7.232	1	10		KKCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccc(Nc4cc(S(=O)(=O)[O-])c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000095586936	562774176	/nfs/dbraw/zinc/77/41/76/562774176.db2.gz	DVDDCZQLNYLFIZ-UHFFFAOYSA-N	-2	0	802.799	6.175	1	10		KKCFRL
O=C([O-])c1cc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(O)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1O	ZINC000095615082	562787058	/nfs/dbraw/zinc/78/70/58/562787058.db2.gz	PBFMJGXKKDPAAX-UHFFFAOYSA-N	-2	0	742.744	6.046	1	10		KKCFRL
O=C1c2ncccc2C(S(=O)(=O)[O-])=CC1=NNc1ccc(C=Cc2ccc(NN=C3C=C(S(=O)(=O)[O-])c4cccnc4C3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000169313385	562855637	/nfs/dbraw/zinc/85/56/37/562855637.db2.gz	VLBUREFUMKMJDK-UAVVMOKHSA-N	-4	0	842.824	6.182	1	10		KKCFRL
CC(C)(C)OC(=O)c1[n-]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169325438	562857624	/nfs/dbraw/zinc/85/76/24/562857624.db2.gz	HVIVPGDDTSYQQR-QVIHXGFCSA-N	-2	0	566.636	5.939	1	10		KKCFRL
Cc1ccccc1NN=C1C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)cc(S(=O)(=O)[O-])c(N=Nc3ccc5cc(S(=O)(=O)[O-])ccc5c3)c4O)cc2C=C1S(=O)(=O)[O-]	ZINC000169326246	562857737	/nfs/dbraw/zinc/85/77/37/562857737.db2.gz	MTYFLWBSAJJYJS-CHQNLTHESA-N	-3	0	856.873	9.081	1	10		KKCFRL
Nc1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1cccc3ccccc31)C=C2	ZINC000004707914	561695296	/nfs/dbraw/zinc/69/52/96/561695296.db2.gz	XUZYJLGLHODZDK-JZXBUVORSA-N	-2	0	577.600	6.605	1	10		KKCFRL
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccc(C(=O)[O-])c2)C(=O)[O-])cc1	ZINC000012358125	561710318	/nfs/dbraw/zinc/71/03/18/561710318.db2.gz	SFNALBHHDKEQGP-WJOKGBTCSA-N	-2	0	590.632	6.309	1	10		KKCFRL
O=c1cc(-c2ccccc2Cl)oc2c([N-]S(=O)(=O)c3ccccc3OC(F)(F)F)ccc([O-])c12	ZINC000013879130	561735493	/nfs/dbraw/zinc/73/54/93/561735493.db2.gz	IKLZZXGYISJRGG-UHFFFAOYSA-N	-2	0	511.861	5.518	3	10		KKCFRL
O=S(=O)([N-]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028951312	561981580	/nfs/dbraw/zinc/98/15/80/561981580.db2.gz	INIGYELKYNCCCS-UHFFFAOYSA-N	-2	0	546.475	8.501	1	10		KKCFRL
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000036179286	562049973	/nfs/dbraw/zinc/04/99/73/562049973.db2.gz	LXKDAESPBPCSJF-AKCHCHLHSA-N	-2	0	500.444	6.117	1	10		KKCFRL
CCCCc1nc2cc(OC)cc(C(=O)[O-])c2n1Cc1ccc(N(CC)[C@@H](C(=O)[O-])c2ccccc2)cc1	ZINC000066066019	562709249	/nfs/dbraw/zinc/70/92/49/562709249.db2.gz	PIYCIQKRVOYHCA-HHHXNRCGSA-N	-2	0	515.610	5.786	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186092	562742379	/nfs/dbraw/zinc/74/23/79/562742379.db2.gz	QAIUVIZFZVKINX-OZXSUGGESA-N	-2	0	632.141	5.600	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(Cl)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4cccc(Cl)c4)c3=O)cc2)cc1	ZINC000150596842	562846718	/nfs/dbraw/zinc/84/67/18/562846718.db2.gz	WNXIJIPKGDMBAN-WESJZRNLSA-N	-2	0	857.693	6.278	1	10		KKCFRL
Cc1cc2c(cc1-c1ccc3c(c1)c(C(=O)[O-])c(O)c(O)c3C(C)C)c(C(=O)[O-])c(O)c(O)c2C(C)C	ZINC000653806060	562913678	/nfs/dbraw/zinc/91/36/78/562913678.db2.gz	LADXGVMILJCEHE-UHFFFAOYSA-N	-2	0	504.535	6.434	1	10		KKCFRL
COc1c(O)c([O-])c2c([O-])c3c(=O)cccc-3oc2c1-c1ccc(CC=C(C)C)c2oc3cc4c(cc3c(=O)c12)OC(C)(C)C=C4	ZINC000085802256	565169879	/nfs/dbraw/zinc/16/98/79/565169879.db2.gz	SXUKJQYYMVBYFN-UHFFFAOYSA-N	-2	0	618.638	7.691	1	10	biogenic,in-vitro	KKCFRL
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccc(C(=O)[O-])c2)C(=O)[O-])cc1	ZINC000012358126	561710303	/nfs/dbraw/zinc/71/03/03/561710303.db2.gz	SFNALBHHDKEQGP-HKBQPEDESA-N	-2	0	590.632	6.309	1	10		KKCFRL
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccc(C(=O)[O-])cc2)C(=O)[O-])cc1	ZINC000012358121	561710330	/nfs/dbraw/zinc/71/03/30/561710330.db2.gz	BPRSEMNWYSSWPV-WJOKGBTCSA-N	-2	0	590.632	6.309	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186086	562742411	/nfs/dbraw/zinc/74/24/11/562742411.db2.gz	QAIUVIZFZVKINX-BVAGGSTKSA-N	-2	0	632.141	5.600	1	10		KKCFRL
O=C(c1cc(O)c([O-])c(Br)c1Br)c1c(Br)c(O)c([O-])c(Br)c1Br	ZINC000084616637	562744649	/nfs/dbraw/zinc/74/46/49/562744649.db2.gz	RIDAMQRFNULYHZ-UHFFFAOYSA-N	-2	0	640.698	5.553	1	10		KKCFRL
O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)[O-])C4=O)cc3)cc2)SC1=S	ZINC000150522580	562843516	/nfs/dbraw/zinc/84/35/16/562843516.db2.gz	HKIIFTOBMULLCQ-WKAHBFOZSA-N	-2	0	841.023	6.955	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(C)cc4)c3=O)cc2)cc1	ZINC000150626034	562848921	/nfs/dbraw/zinc/84/89/21/562848921.db2.gz	VXIOZNKRTFJDBO-JYXFQVCASA-N	-2	0	816.857	5.588	1	10		KKCFRL
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccc(C(=O)[O-])cc2)C(=O)[O-])cc1	ZINC000012358122	561710301	/nfs/dbraw/zinc/71/03/01/561710301.db2.gz	BPRSEMNWYSSWPV-HKBQPEDESA-N	-2	0	590.632	6.309	1	10		KKCFRL
O=C([O-])c1cc(Br)ccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)o1	ZINC000028640771	561942870	/nfs/dbraw/zinc/94/28/70/561942870.db2.gz	BCBVPTZIDSXEEJ-DHDCSXOGSA-N	-2	0	522.138	5.176	1	10		KKCFRL
Cc1cc(N)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)c(C)c2)c(C)c1	ZINC000082140703	562739557	/nfs/dbraw/zinc/73/95/57/562739557.db2.gz	DCRRTQJSBNJXRG-CRKWBCORSA-N	-2	0	657.734	9.087	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171094	562741577	/nfs/dbraw/zinc/74/15/77/562741577.db2.gz	YFOMIXVKQFXFAD-URXFXBBRSA-N	-2	0	622.171	5.956	1	10		KKCFRL
O=C([O-])C=Cc1ccc(C=C2SC(NCCCCCCCNC3=NC(=O)C(=Cc4ccc(C=CC(=O)[O-])cc4)S3)=NC2=O)cc1	ZINC000095564053	562764151	/nfs/dbraw/zinc/76/41/51/562764151.db2.gz	BPFIORFAGJADTO-VVNFYLOJSA-N	-2	0	644.775	5.653	1	10		KKCFRL
O=C([O-])c1cc(=O)c2c(OCc3cccc(/N=N/c4cccc(COc5cccc6oc(C(=O)[O-])cc(=O)c56)c4)c3)cccc2o1	ZINC000096923486	562802102	/nfs/dbraw/zinc/80/21/02/562802102.db2.gz	QIYAMOFUYFNIHQ-ULDVOPSXSA-N	-2	0	618.554	6.869	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(C)cc4)c3=O)cc2)cc1	ZINC000150626028	562848933	/nfs/dbraw/zinc/84/89/33/562848933.db2.gz	VXIOZNKRTFJDBO-PRFFJTIZSA-N	-2	0	816.857	5.588	1	10		KKCFRL
Cc1ccc(-n2[n-]c(-c3ccccc3)c(NN=C3C(=O)C=C(S(=O)(=O)[O-])c4ccccc43)c2=O)cc1C	ZINC000169330543	562858717	/nfs/dbraw/zinc/85/87/17/562858717.db2.gz	CBQIATZZIJUXJE-ZQHSETAFSA-N	-2	0	514.563	5.970	1	10		KKCFRL
O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3cc(S(=O)(=O)[O-])ccc3c1)c2O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O	ZINC000169723341	562871321	/nfs/dbraw/zinc/87/13/21/562871321.db2.gz	NWOCDYDZTXIFOD-IZRQRQPJSA-N	-3	0	842.846	8.772	1	10		KKCFRL
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)c(F)cc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028870787	561974069	/nfs/dbraw/zinc/97/40/69/561974069.db2.gz	QZCMBSLAXCFZCF-UHFFFAOYSA-N	-2	0	542.174	6.337	1	10		KKCFRL
O=C([O-])CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O	ZINC000169348346	562862142	/nfs/dbraw/zinc/86/21/42/562862142.db2.gz	KLSYTKGODWWAFP-UHFFFAOYSA-N	-3	0	501.532	5.468	1	10		KKCFRL
O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1=NNc1ccc(C=Cc2ccc(NN=C3C=C(S(=O)(=O)[O-])c4ccccc4C3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000195503328	562872028	/nfs/dbraw/zinc/87/20/28/562872028.db2.gz	OORCZLZITMPZPT-UKSLMBDPSA-N	-4	0	840.848	7.392	1	10		KKCFRL
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028951424	561981662	/nfs/dbraw/zinc/98/16/62/561981662.db2.gz	LXKDAESPBPCSJF-IIMJZQEZSA-N	-2	0	500.444	6.117	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171093	562741541	/nfs/dbraw/zinc/74/15/41/562741541.db2.gz	YFOMIXVKQFXFAD-ZJSXRUAMSA-N	-2	0	622.171	5.956	1	10		KKCFRL
O=C1C=Cc2ccccc2C1=NNc1ccc(C=Cc2ccc(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000082186920	562742504	/nfs/dbraw/zinc/74/25/04/562742504.db2.gz	ITHIYCYVWVTJNE-UKSLMBDPSA-N	-2	0	680.720	8.899	1	10		KKCFRL
O=S(=O)([N-]c1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	ZINC000084669057	562747870	/nfs/dbraw/zinc/74/78/70/562747870.db2.gz	FJQSMXUXMCWSSJ-UHFFFAOYSA-N	-2	0	542.564	6.301	1	10		KKCFRL
O=S(=O)([N-]c1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F	ZINC000084731066	562751681	/nfs/dbraw/zinc/75/16/81/562751681.db2.gz	KGWFUHCYDZOQBJ-UHFFFAOYSA-N	-2	0	629.714	7.101	1	10		KKCFRL
COc1cc2c(c([O-])c1[C@@H](C[C@@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000095615736	562787492	/nfs/dbraw/zinc/78/74/92/562787492.db2.gz	NJNLSHFEGBVWNG-HASYGHQUSA-N	-2	0	786.962	10.808	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4cccc(C)c4)c3=O)cc2)cc1	ZINC000150604707	562847703	/nfs/dbraw/zinc/84/77/03/562847703.db2.gz	CGBQIISCEQELFS-FJYWNCFLSA-N	-2	0	816.857	5.588	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(Cl)cc4)c3=O)cc2)cc1	ZINC000150608304	562848147	/nfs/dbraw/zinc/84/81/47/562848147.db2.gz	OTMIPYWBWFHOEW-KCOQNEMNSA-N	-2	0	857.693	6.278	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccccc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccccc4Cl)c3=O)cc2)cc1	ZINC000150610068	562848320	/nfs/dbraw/zinc/84/83/20/562848320.db2.gz	GRDJGKGOFBCOEO-WGIMYWDQSA-N	-2	0	857.693	6.278	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(C)cc4)c3=O)cc2)cc1	ZINC000150626031	562848937	/nfs/dbraw/zinc/84/89/37/562848937.db2.gz	VXIOZNKRTFJDBO-FJYWNCFLSA-N	-2	0	816.857	5.588	1	10		KKCFRL
COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c4c3N)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c2c1N	ZINC000169313311	562855630	/nfs/dbraw/zinc/85/56/30/562855630.db2.gz	IONYSGDUVHJEHK-HVMBLDELSA-N	-4	0	872.894	6.659	1	10		KKCFRL
O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028870664	561974057	/nfs/dbraw/zinc/97/40/57/561974057.db2.gz	KCJYGXARJJRLBR-UHFFFAOYSA-N	-2	0	507.729	5.684	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186096	562742381	/nfs/dbraw/zinc/74/23/81/562742381.db2.gz	QAIUVIZFZVKINX-JYFHCDHNSA-N	-2	0	632.141	5.600	1	10		KKCFRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1[nH]nc2nc3cc4ccccc4cc3cc12	ZINC000103271827	562823034	/nfs/dbraw/zinc/82/30/34/562823034.db2.gz	JJTAZFOSMOIKGU-HUSGHGGNSA-N	-2	0	533.957	5.039	1	10		KKCFRL
Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)[O-])cc45)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c2cc(S(=O)(=O)[O-])ccc12	ZINC000169694725	562865607	/nfs/dbraw/zinc/86/56/07/562865607.db2.gz	SNXAXOIRGVVISE-FDEKBVFPSA-N	-4	0	838.880	7.145	1	10		KKCFRL
CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc(-c3cc(O)c(O)cc3O)c(CC=C(C)C)c(=O)c2c1O	ZINC000238756471	562881192	/nfs/dbraw/zinc/88/11/92/562881192.db2.gz	ROZLRDFWASSJFO-UHFFFAOYSA-N	-2	0	506.595	6.514	1	10		KKCFRL
O=C([O-])c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)[O-])o3)C2=O)c1	ZINC000653837645	562914769	/nfs/dbraw/zinc/91/47/69/562914769.db2.gz	JNEXOTBREMZSAW-HAHDFKILSA-N	-2	0	512.905	5.831	1	10		KKCFRL
O=C([O-])c1cc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[O-])cc5c4)cc3c2)ccc1O	ZINC000044308350	562654283	/nfs/dbraw/zinc/65/42/83/562654283.db2.gz	ONKHPXKKJXSYGZ-UHFFFAOYSA-N	-2	0	607.622	5.088	1	10		KKCFRL
CC1=CC(=NNc2ccc(-c3ccc(NN=C4C=C(C)C(=O)C(C(=O)[O-])=C4)cc3)cc2)C(C(=O)[O-])=CC1=O	ZINC000058655650	562701384	/nfs/dbraw/zinc/70/13/84/562701384.db2.gz	ZXRQWEJYKCIWGG-JWTBXLROSA-N	-2	0	510.506	7.609	1	10		KKCFRL
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)CCc3cccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)c3)cc2)cc1	ZINC000150544032	562844326	/nfs/dbraw/zinc/84/43/26/562844326.db2.gz	UNFLZBALUIIRPJ-DTTHWBISSA-N	-2	0	677.661	7.123	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4cccc(C)c4)c3=O)cc2)cc1	ZINC000150604708	562847685	/nfs/dbraw/zinc/84/76/85/562847685.db2.gz	CGBQIISCEQELFS-JYXFQVCASA-N	-2	0	816.857	5.588	1	10		KKCFRL
Cc1cccc(NN=C2C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)cc(S(=O)(=O)[O-])c(N=Nc4ccc6cc(S(=O)(=O)[O-])ccc6c4)c5O)cc3C=C2S(=O)(=O)[O-])c1	ZINC000169289558	562851739	/nfs/dbraw/zinc/85/17/39/562851739.db2.gz	JHNPNFGCYLLNGG-CHQNLTHESA-N	-3	0	856.873	9.081	1	10		KKCFRL
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)nc3)c1O2	ZINC000026982943	561831499	/nfs/dbraw/zinc/83/14/99/561831499.db2.gz	FCTMSGFPVQKWCL-YGRUTGNNSA-N	-2	0	647.725	6.464	1	10		KKCFRL
CCCN(Cc1ccc(NCc2c(O)cc(C)c3c2Oc2c(C(=O)[O-])cc(OC)c(C)c2OC3=O)cc1)C(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C	ZINC000027078827	561834659	/nfs/dbraw/zinc/83/46/59/561834659.db2.gz	ITMWQZYMPQUEHR-WCFYSQIESA-N	-2	0	702.845	7.869	1	10		KKCFRL
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028951426	561981709	/nfs/dbraw/zinc/98/17/09/561981709.db2.gz	LXKDAESPBPCSJF-KKVAFCGZSA-N	-2	0	500.444	6.117	1	10		KKCFRL
COc1cc2c(c([O-])c1[C@@H](CC(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000049841248	562688133	/nfs/dbraw/zinc/68/81/33/562688133.db2.gz	RVMDRFGVGIPJRT-RBXKPUFLSA-N	-2	0	718.843	9.082	1	10		KKCFRL
CCO[P@@](=O)([O-])[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc([C@@H](Nc2ccc(/N=N/c3ccccc3)cc2)[P@](=O)([O-])OCC)c1	ZINC000082175575	562741657	/nfs/dbraw/zinc/74/16/57/562741657.db2.gz	JFMIEKLEKYPQNC-PPGGDBJBSA-N	-2	0	712.684	11.183	1	10		KKCFRL
O=C([O-])c1ccc(N=Nc2c(O)c3ccc(NC(=O)Nc4ccc5c(c4)cc(S(=O)(=O)[O-])c(N=Nc4ccc(C(=O)[O-])cc4)c5O)cc3cc2S(=O)(=O)[O-])cc1	ZINC000095535827	562753861	/nfs/dbraw/zinc/75/38/61/562753861.db2.gz	WMIJIYVKKKOTGP-QYGUTFKISA-N	-4	0	800.740	7.769	1	10		KKCFRL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)c4ccc(NN=C5C(=O)C=Cc6cccc(S(=O)(=O)[O-])c65)cc4)cc3)c(O)c12	ZINC000095544761	562757845	/nfs/dbraw/zinc/75/78/45/562757845.db2.gz	BHUDDCVUAVZQAL-VHJMTFITSA-N	-3	0	813.826	6.390	1	10		KKCFRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c3nc3ccccc3c4Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2)n1	ZINC000095550340	562760140	/nfs/dbraw/zinc/76/01/40/562760140.db2.gz	SUFOQDSJJKRXLY-UHFFFAOYSA-N	-2	0	794.319	7.453	1	10		KKCFRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1[nH]nc2nc3cc4ccccc4cc3cc12	ZINC000103271831	562823026	/nfs/dbraw/zinc/82/30/26/562823026.db2.gz	JJTAZFOSMOIKGU-JMTDYUOQSA-N	-2	0	533.957	5.039	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4cccc(C)c4)c3=O)cc2)cc1	ZINC000150604705	562847710	/nfs/dbraw/zinc/84/77/10/562847710.db2.gz	CGBQIISCEQELFS-PRFFJTIZSA-N	-2	0	816.857	5.588	1	10		KKCFRL
COc1ccccc1N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(c3)cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3C)c4O)cc2cc1S(=O)(=O)[O-]	ZINC000169357930	562863960	/nfs/dbraw/zinc/86/39/60/562863960.db2.gz	RQOXTBNOVJMAHF-QYGUTFKISA-N	-3	0	836.839	7.936	1	10		KKCFRL
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2	ZINC000027078652	561834649	/nfs/dbraw/zinc/83/46/49/561834649.db2.gz	KXFRCZQAHKMJSF-ZIXYTPEYSA-N	-2	0	660.764	6.746	1	10		KKCFRL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)cc1)c1cccc(Cl)c1Cl	ZINC000049872090	562689755	/nfs/dbraw/zinc/68/97/55/562689755.db2.gz	JIDUHKZVFANUCB-UHFFFAOYSA-N	-2	0	526.250	5.902	1	10		KKCFRL
COc1cc2oc3cc([O-])c(O)c(CC=C(C)CCC=C(C)C)c3c([O-])c-2c(=O)c1C/C=C(\C)CCC=C(C)C	ZINC000053312954	562697603	/nfs/dbraw/zinc/69/76/03/562697603.db2.gz	UFSZVMQWXGMGET-HOFJZWJUSA-N	-2	0	546.704	8.542	1	10		KKCFRL
Nc1ccc2c(c1)cc(O)c(N=Nc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)[O-])cc5C=C4S(=O)(=O)[O-])cc3)cc1)c2S(=O)(=O)[O-]	ZINC000095535763	562753796	/nfs/dbraw/zinc/75/37/96/562753796.db2.gz	LALBWRUYOHUXSH-ATXIYDNESA-N	-3	0	764.776	6.807	1	10		KKCFRL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1[nH]nc2nc3cc4ccccc4cc3cc12	ZINC000103153644	562814517	/nfs/dbraw/zinc/81/45/17/562814517.db2.gz	AWORGDXESRFWQT-OCJJCEGGSA-N	-2	0	568.402	5.693	1	10		KKCFRL
O=S(=O)([N-]c1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1c(Cl)cccc1Cl	ZINC000103267389	562822358	/nfs/dbraw/zinc/82/23/58/562822358.db2.gz	OTRNTLARBMKUAD-UHFFFAOYSA-N	-2	0	518.407	5.471	1	10		KKCFRL
Cc1[n-]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169324892	562857527	/nfs/dbraw/zinc/85/75/27/562857527.db2.gz	PXAADFPDTFPFQX-ZQHSETAFSA-N	-2	0	530.562	5.574	1	10		KKCFRL
Cc1cc2c(cc1-c1cc3c(cc1C)c(C(C)C)c(O)c(O)c3C(=O)[O-])c(C(=O)[O-])c(O)c(O)c2C(C)C	ZINC000013603190	561721590	/nfs/dbraw/zinc/72/15/90/561721590.db2.gz	IIETWNIZENZWOT-UHFFFAOYSA-N	-2	0	518.562	6.742	1	10		KKCFRL
COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171089	562741552	/nfs/dbraw/zinc/74/15/52/562741552.db2.gz	YFOMIXVKQFXFAD-QPPBQGQZSA-N	-2	0	622.171	5.956	1	10		KKCFRL
Cc1cc(-c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c2)ccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000095591702	562775691	/nfs/dbraw/zinc/77/56/91/562775691.db2.gz	VHAFLHFCMHEOSI-UHFFFAOYSA-N	-2	0	814.854	6.666	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccccc2C)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccccc4C)c3=O)cc2)cc1	ZINC000150616642	562848806	/nfs/dbraw/zinc/84/88/06/562848806.db2.gz	NMZUPLXHJQOACQ-FJYWNCFLSA-N	-2	0	816.857	5.588	1	10		KKCFRL
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4c(N)c5c(cc4S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3)cc2)ccc2c1cccc2S(=O)(=O)[O-]	ZINC000169337681	562860156	/nfs/dbraw/zinc/86/01/56/562860156.db2.gz	QSFJQSAXHHUOHR-ILYQRIJGSA-N	-3	0	852.889	9.516	1	10		KKCFRL
O=C1c2ncccc2C=CC1=NNc1ccc(C=Cc2ccc(NN=C3C=Cc4cccnc4C3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000029395896	562018473	/nfs/dbraw/zinc/01/84/73/562018473.db2.gz	LMSOINJWIGWBKY-UAVVMOKHSA-N	-2	0	682.696	7.689	1	10		KKCFRL
C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)C(=O)[O-]	ZINC000049680077	562669115	/nfs/dbraw/zinc/66/91/15/562669115.db2.gz	YBFGWZGZBSTYEM-BIBXISHDSA-N	-2	0	599.905	5.439	1	10		KKCFRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c3nc3cc(Cl)ccc3c4Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2)n1	ZINC000095550301	562760079	/nfs/dbraw/zinc/76/00/79/562760079.db2.gz	NOTXHJJZOBYGHI-UHFFFAOYSA-N	-2	0	794.319	7.453	1	10		KKCFRL
COc1cc2c(c([O-])c1[C@@H](C[C@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000095615738	562787496	/nfs/dbraw/zinc/78/74/96/562787496.db2.gz	NJNLSHFEGBVWNG-GTAZDJJDSA-N	-2	0	786.962	10.808	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(Cl)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4cccc(Cl)c4)c3=O)cc2)cc1	ZINC000150596849	562846735	/nfs/dbraw/zinc/84/67/35/562846735.db2.gz	WNXIJIPKGDMBAN-WGIMYWDQSA-N	-2	0	857.693	6.278	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccc(Cl)cc4)c3=O)cc2)cc1	ZINC000150608309	562848156	/nfs/dbraw/zinc/84/81/56/562848156.db2.gz	OTMIPYWBWFHOEW-WESJZRNLSA-N	-2	0	857.693	6.278	1	10		KKCFRL
N/C(=C\c1ccc(/C=C(\NC(=O)c2ccccc2)c2nc3c([n-]2)C(=O)c2ccccc2C3=O)cc1)c1nc2c([n-]1)C(=O)c1ccccc1C2=O	ZINC000150611556	562848465	/nfs/dbraw/zinc/84/84/65/562848465.db2.gz	JYQVMWJDOAEQJQ-XROAYDFBSA-N	-2	0	656.658	5.069	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccccc2C)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccccc4C)c3=O)cc2)cc1	ZINC000150616646	562848805	/nfs/dbraw/zinc/84/88/05/562848805.db2.gz	NMZUPLXHJQOACQ-JYXFQVCASA-N	-2	0	816.857	5.588	1	10		KKCFRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccccc2C)c(=O)c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(C(=O)CC(=O)Nc4ccccc4C)c3=O)cc2)cc1	ZINC000150616641	562848812	/nfs/dbraw/zinc/84/88/12/562848812.db2.gz	NMZUPLXHJQOACQ-PRFFJTIZSA-N	-2	0	816.857	5.588	1	10		KKCFRL
O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccccc1	ZINC000473152190	562901800	/nfs/dbraw/zinc/90/18/00/562901800.db2.gz	SOZPKXNAMRQHOY-UHFFFAOYSA-N	-2	0	506.527	5.460	1	10		KKCFRL