smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001546860	561677294	/nfs/dbraw/zinc/67/72/94/561677294.db2.gz	WQNJFSFVXQITKT-NRFANRHFSA-N	-2	0	547.917	4.595	1	30		KJEFRL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000008686711	561707586	/nfs/dbraw/zinc/70/75/86/561707586.db2.gz	ZTGNFYVLOOTPJA-FSJBWODESA-N	-2	0	518.418	4.657	1	30		KJEFRL
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OC)cc1	ZINC000013741875	561726251	/nfs/dbraw/zinc/72/62/51/561726251.db2.gz	LSRBIYBAEYBGBQ-UHFFFAOYSA-N	-2	0	517.629	4.610	1	30		KJEFRL
CCCNC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)[O-])cc1	ZINC000026167823	561769509	/nfs/dbraw/zinc/76/95/09/561769509.db2.gz	LJUHMEDWYHTVAZ-UHFFFAOYSA-N	-2	0	530.672	4.573	1	30		KJEFRL
COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OCCCC(=O)[O-])c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1	ZINC000026275784	561778234	/nfs/dbraw/zinc/77/82/34/561778234.db2.gz	NDOFVWKIFGTNRT-SLMZUGIISA-N	-2	0	578.570	4.649	1	30		KJEFRL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026399706	561787929	/nfs/dbraw/zinc/78/79/29/561787929.db2.gz	YNYPCTURURSNKV-UHFFFAOYSA-N	-2	0	533.050	4.895	1	30		KJEFRL
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026402036	561788668	/nfs/dbraw/zinc/78/86/68/561788668.db2.gz	DKCCTYVLJMSFOG-UHFFFAOYSA-N	-2	0	544.699	4.963	1	30		KJEFRL
C=CCNC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1	ZINC000026403904	561789243	/nfs/dbraw/zinc/78/92/43/561789243.db2.gz	WTLFXORRPFHUNM-UHFFFAOYSA-N	-2	0	542.683	4.739	1	30		KJEFRL
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC)cc1	ZINC000026470875	561790506	/nfs/dbraw/zinc/79/05/06/561790506.db2.gz	QKXMCNVPWONZDT-UHFFFAOYSA-N	-2	0	530.672	4.573	1	30		KJEFRL
CCCCc1nc(SCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026474552	561790800	/nfs/dbraw/zinc/79/08/00/561790800.db2.gz	NWENJCYAQGQXND-UHFFFAOYSA-N	-2	0	588.752	4.716	1	30		KJEFRL
CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026577153	561801061	/nfs/dbraw/zinc/80/10/61/561801061.db2.gz	DVNJJOWIFURCFP-MUUNZHRXSA-N	-2	0	588.752	4.557	1	30		KJEFRL
CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026577154	561801071	/nfs/dbraw/zinc/80/10/71/561801071.db2.gz	DVNJJOWIFURCFP-NDEPHWFRSA-N	-2	0	588.752	4.557	1	30		KJEFRL
CCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1	ZINC000026577571	561801926	/nfs/dbraw/zinc/80/19/26/561801926.db2.gz	QFCPLKARNPDAKF-WJOKGBTCSA-N	-2	0	622.769	4.957	1	30		KJEFRL
CCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1	ZINC000026577572	561801968	/nfs/dbraw/zinc/80/19/68/561801968.db2.gz	QFCPLKARNPDAKF-HKBQPEDESA-N	-2	0	622.769	4.957	1	30		KJEFRL
CCCc1nc(SC)c([C@@H](O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1	ZINC000026577573	561801885	/nfs/dbraw/zinc/80/18/85/561801885.db2.gz	ABGUYQYTMFLCKQ-HHHXNRCGSA-N	-2	0	608.742	4.783	1	30		KJEFRL
CCCc1nc(SC)c([C@H](O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1	ZINC000026577574	561801910	/nfs/dbraw/zinc/80/19/10/561801910.db2.gz	ABGUYQYTMFLCKQ-MHZLTWQESA-N	-2	0	608.742	4.783	1	30		KJEFRL
CCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	ZINC000026578067	561802559	/nfs/dbraw/zinc/80/25/59/561802559.db2.gz	KYGBOCYDBOVFPA-UHFFFAOYSA-N	-2	0	564.689	4.973	1	30		KJEFRL
CC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026720607	561815046	/nfs/dbraw/zinc/81/50/46/561815046.db2.gz	MOCSPUHLBZOWIZ-LJQANCHMSA-N	-2	0	525.469	4.822	1	30		KJEFRL
CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2nnn[n-]2)cc1	ZINC000027887631	561889595	/nfs/dbraw/zinc/88/95/95/561889595.db2.gz	ORSDLSAPUWBBJP-UHFFFAOYSA-N	-2	0	585.690	4.784	1	30		KJEFRL
COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21	ZINC000028468009	561926498	/nfs/dbraw/zinc/92/64/98/561926498.db2.gz	SYGKEZLMQFFZSI-IOWSJCHKSA-N	-2	0	554.507	4.935	1	30		KJEFRL
COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21	ZINC000028468012	561926460	/nfs/dbraw/zinc/92/64/60/561926460.db2.gz	SYGKEZLMQFFZSI-FIRIVFDPSA-N	-2	0	554.507	4.935	1	30		KJEFRL
COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21	ZINC000028468015	561926473	/nfs/dbraw/zinc/92/64/73/561926473.db2.gz	SYGKEZLMQFFZSI-CONSDPRKSA-N	-2	0	554.507	4.935	1	30		KJEFRL
COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21	ZINC000028468018	561926448	/nfs/dbraw/zinc/92/64/48/561926448.db2.gz	SYGKEZLMQFFZSI-JSOSNVBQSA-N	-2	0	554.507	4.935	1	30		KJEFRL
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[N-]S(C)(=O)=O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1	ZINC000028822190	561966707	/nfs/dbraw/zinc/96/67/07/561966707.db2.gz	XNVRTKHOHJSFGQ-CECAUBDESA-N	-2	0	546.589	4.756	1	30		KJEFRL
CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000043202994	562646933	/nfs/dbraw/zinc/64/69/33/562646933.db2.gz	RZHKGHCZVMTIDL-XSRFUOEWSA-N	-3	0	643.774	4.934	1	30		KJEFRL
CCCCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1	ZINC000044201718	562652550	/nfs/dbraw/zinc/65/25/50/562652550.db2.gz	CYIIQVSSGXBWPE-SVBPBHIXSA-N	-2	0	611.636	4.683	1	30		KJEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1csc(NC)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049734074	562673366	/nfs/dbraw/zinc/67/33/66/562673366.db2.gz	RPTLGGLEFQWVJC-ZKVSVQTKSA-N	-2	0	742.888	4.943	1	30		KJEFRL
C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc([O-])cc3o2)[C@@]2(C)CCC[C@@](C)(C(=O)[O-])[C@@H]2C[C@@H]1O	ZINC000049778082	562680883	/nfs/dbraw/zinc/68/08/83/562680883.db2.gz	IFXOMNGVRBQEDH-SYSMSXLOSA-N	-2	0	632.706	4.931	1	30		KJEFRL
CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2Br)c1[O-])N1CCC[C@@H]1C(=O)[O-]	ZINC000049781899	562683112	/nfs/dbraw/zinc/68/31/12/562683112.db2.gz	CODGMHXCDXLYFF-LJQANCHMSA-N	-2	0	627.949	4.513	1	30		KJEFRL
CCCCCCC[C@@H](CCC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC/C=C/[C@@H](C)CCCc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)OC(C)=O	ZINC000049823099	562686990	/nfs/dbraw/zinc/68/69/90/562686990.db2.gz	MHFHDQKIUPUUFH-HFZWEPEPSA-N	-3	0	734.836	4.566	1	30		KJEFRL
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C	ZINC000049841109	562687998	/nfs/dbraw/zinc/68/79/98/562687998.db2.gz	FMHAOQGZBOIUJA-KGZOEFPWSA-N	-3	0	714.918	4.729	1	30		KJEFRL
C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C	ZINC000049841110	562688027	/nfs/dbraw/zinc/68/80/27/562688027.db2.gz	FMHAOQGZBOIUJA-PRMFHGCSSA-N	-3	0	714.918	4.729	1	30		KJEFRL
C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C	ZINC000049853702	562689069	/nfs/dbraw/zinc/68/90/69/562689069.db2.gz	DEHSPKKILBQXSX-YGXXEAGRSA-N	-3	0	728.945	4.975	1	30		KJEFRL
C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C	ZINC000049853703	562689048	/nfs/dbraw/zinc/68/90/48/562689048.db2.gz	DEHSPKKILBQXSX-JZYLPOJOSA-N	-3	0	728.945	4.975	1	30		KJEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1cscn1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049877433	562690133	/nfs/dbraw/zinc/69/01/33/562690133.db2.gz	STTBFTNNVHDINY-LFFOYWGTSA-N	-2	0	713.846	4.902	1	30		KJEFRL
C=C(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000058533316	562698617	/nfs/dbraw/zinc/69/86/17/562698617.db2.gz	NVFPBVORYSDSJJ-AEWBNHQESA-N	-2	0	578.790	4.986	1	30		KJEFRL
C=CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)[O-])c1)c(C(=O)[O-])n2Cc1cc2c(cc1CC)OCO2	ZINC000064513143	562706329	/nfs/dbraw/zinc/70/63/29/562706329.db2.gz	YPYVZNCHGXISOT-UHFFFAOYSA-N	-2	0	541.556	4.893	1	30		KJEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)ccc3c2)c(F)c1	ZINC000072112057	562722036	/nfs/dbraw/zinc/72/20/36/562722036.db2.gz	IBOLESAXGVBHKV-UHFFFAOYSA-N	-2	0	520.494	4.627	1	30		KJEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4C(=O)[O-])ccc3c2)c(F)c1	ZINC000072112166	562722033	/nfs/dbraw/zinc/72/20/33/562722033.db2.gz	QQZWNWMLJQPLBE-UHFFFAOYSA-N	-2	0	520.494	4.627	1	30		KJEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4cc(C(=O)[O-])ccc4C(=O)[O-])ccc3c2)c(F)c1	ZINC000072112916	562722188	/nfs/dbraw/zinc/72/21/88/562722188.db2.gz	WNJCELVSXOBHDL-UHFFFAOYSA-N	-2	0	520.494	4.627	1	30		KJEFRL
O=C([O-])CC[C@H](NC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000072126797	562725355	/nfs/dbraw/zinc/72/53/55/562725355.db2.gz	VWULFKIIYXJEMP-HIBAZSNGSA-N	-3	0	701.343	4.639	1	30		KJEFRL
COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)c([O-])cc2[O-])c(OC)c1OC	ZINC000082156568	562740770	/nfs/dbraw/zinc/74/07/70/562740770.db2.gz	YDIDNFKAUJVHIX-MKICQXMISA-N	-2	0	550.560	4.942	1	30		KJEFRL
C=C(C)[C@@H]1C[C@H](O)[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)[O-])OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000084670425	562748276	/nfs/dbraw/zinc/74/82/76/562748276.db2.gz	XRAJVAYLWORHEJ-MBIYFUKESA-N	-2	0	518.691	4.502	1	30		KJEFRL
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2C(=O)[O-])c1	ZINC000084731803	562751715	/nfs/dbraw/zinc/75/17/15/562751715.db2.gz	BMIGGBCGUZUHDN-UHFFFAOYSA-N	-2	0	519.645	4.976	1	30		KJEFRL
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000085983070	562753457	/nfs/dbraw/zinc/75/34/57/562753457.db2.gz	LLWIRIPHZKGZBH-KVZGMVBHSA-N	-3	0	575.699	4.532	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000095549242	562759859	/nfs/dbraw/zinc/75/98/59/562759859.db2.gz	MNIPVWXWSPXERA-QZONCUAMSA-N	-3	0	798.879	4.845	1	30	in-vitro	KJEFRL
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CC(=O)[O-])c1	ZINC000095584491	562773230	/nfs/dbraw/zinc/77/32/30/562773230.db2.gz	SXTSYACGDKGPPE-UHFFFAOYSA-N	-2	0	526.983	4.950	1	30		KJEFRL
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccc(CC(=O)[O-])cc1	ZINC000095585872	562773774	/nfs/dbraw/zinc/77/37/74/562773774.db2.gz	BAMZQMZNIPIFAB-UHFFFAOYSA-N	-2	0	526.983	4.950	1	30		KJEFRL
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000095594077	562776416	/nfs/dbraw/zinc/77/64/16/562776416.db2.gz	MDYAASBFJXCNKY-PFGQUQPBSA-N	-3	0	605.725	4.540	1	30		KJEFRL
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1cccs1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000095598398	562777412	/nfs/dbraw/zinc/77/74/12/562777412.db2.gz	JUOYWAUPMHNLHE-QQSGZZEWSA-N	-3	0	581.728	4.593	1	30		KJEFRL
COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)[N-]c5ncccn5)cc4)c4cc(F)ccc43)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095612775	562785798	/nfs/dbraw/zinc/78/57/98/562785798.db2.gz	YFGDWXZLXUVELG-DJFUTZPISA-N	-2	0	784.802	4.548	1	30		KJEFRL
COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)[N-]c5ncccn5)cc4)c4cc(F)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095612776	562785795	/nfs/dbraw/zinc/78/57/95/562785795.db2.gz	YFGDWXZLXUVELG-YDKAJRCDSA-N	-2	0	784.802	4.548	1	30		KJEFRL
COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)[N-]c5ncccn5)cc4)c4cc(C)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095612799	562785815	/nfs/dbraw/zinc/78/58/15/562785815.db2.gz	LHFNYUJGHADCSE-BDBZGITNSA-N	-2	0	780.839	4.717	1	30		KJEFRL
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(C(=O)[O-])ccc2o1	ZINC000095613718	562786449	/nfs/dbraw/zinc/78/64/49/562786449.db2.gz	VEWLRHAERZKBNU-BKHJTQGXSA-N	-2	0	780.256	4.642	1	30		KJEFRL
COC(=O)c1cc2cc3cc4cc(CC(=O)[O-])c(C([O-])=CC(=O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1	ZINC000100078574	562806698	/nfs/dbraw/zinc/80/66/98/562806698.db2.gz	GGEDVBUCHDZLTH-MOSHPQCFSA-N	-2	0	600.532	4.723	1	30	in-vitro	KJEFRL
CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C#CC#Cc2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C	ZINC000101392663	562810514	/nfs/dbraw/zinc/81/05/14/562810514.db2.gz	XITXAEAGDIDBIQ-XEUGNBHESA-N	-2	0	622.722	4.792	1	30		KJEFRL
CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C#Cc2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C	ZINC000101500788	562811062	/nfs/dbraw/zinc/81/10/62/562811062.db2.gz	NVALOCPAHWTGKV-CBTGBURPSA-N	-2	0	598.700	4.788	1	30		KJEFRL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)s1	ZINC000101641196	562811459	/nfs/dbraw/zinc/81/14/59/562811459.db2.gz	NPXKENJJDXMZIQ-FSJBWODESA-N	-2	0	503.009	4.505	1	30		KJEFRL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc4c(c3)n(O)c([O-])c4C(=O)c3ccccc3)cc2)s1	ZINC000101667877	562811627	/nfs/dbraw/zinc/81/16/27/562811627.db2.gz	JYXNYOYSNYZAHK-VHXPQNKSSA-N	-2	0	605.654	4.625	1	30		KJEFRL
O=C([O-])c1ccc([N-][NH+]=C(c2ccccc2)c2c(=O)c(=O)n(-c3ccc(C(=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000103274265	562823145	/nfs/dbraw/zinc/82/31/45/562823145.db2.gz	RCLLJWIXWIOBDG-MHTZHOPKSA-N	-3	0	546.539	4.866	1	30		KJEFRL
CCCC(=O)c1c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C(C)[O-])C2=O)c(O)c(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)CC)C2=O)c1O	ZINC000103540130	565195106	/nfs/dbraw/zinc/19/51/06/565195106.db2.gz	LVPYBOBVOZCRRB-UHFFFAOYSA-N	-4	0	626.655	4.906	1	30	biogenic,in-vitro	KJEFRL
C=C(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118919791	562830888	/nfs/dbraw/zinc/83/08/88/562830888.db2.gz	NVFPBVORYSDSJJ-QMYVFXKFSA-N	-2	0	578.790	4.986	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000150339876	562843145	/nfs/dbraw/zinc/84/31/45/562843145.db2.gz	VGNCBRNRHXEODV-CJEUNSGESA-N	-3	0	706.826	4.649	1	30	in-vitro	KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000150339917	562843150	/nfs/dbraw/zinc/84/31/50/562843150.db2.gz	MNIPVWXWSPXERA-LJPIEQEZSA-N	-3	0	798.879	4.845	1	30	in-vitro	KJEFRL
NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)c1cc(Br)cc(C2(C(F)(F)F)N=N2)c1	ZINC000150577770	562845390	/nfs/dbraw/zinc/84/53/90/562845390.db2.gz	GAHQNQHWNOKULO-VXKWHMMOSA-N	-4	0	862.383	4.638	1	30		KJEFRL
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1	ZINC000150617203	562848825	/nfs/dbraw/zinc/84/88/25/562848825.db2.gz	DDNOBRYGXQJOJB-UHFFFAOYSA-N	-2	0	817.503	4.695	1	30		KJEFRL
CCCCCCCCCCCCCCCCOC[C@H](CCl)O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O	ZINC000161690792	562849197	/nfs/dbraw/zinc/84/91/97/562849197.db2.gz	NKASHFOXPIXFGC-CVSNDOPFSA-N	-2	0	720.134	4.801	1	30		KJEFRL
Nc1ccc(-c2ccc(N=Nc3c(O)c4c(N)cc(S(=O)(=O)[O-])cc4cc3S(=O)(=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F	ZINC000169307990	562853983	/nfs/dbraw/zinc/85/39/83/562853983.db2.gz	MHGBDWVFNLUSGF-ZXSNDDASSA-N	-2	0	650.535	4.695	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169317717	562855997	/nfs/dbraw/zinc/85/59/97/562855997.db2.gz	SDQXDDXQPDJIJN-JMHMIYBBSA-N	-3	0	748.863	4.956	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCOc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169318596	562856102	/nfs/dbraw/zinc/85/61/02/562856102.db2.gz	MNIPVWXWSPXERA-UJBHTMIVSA-N	-3	0	798.879	4.845	1	30	in-vitro	KJEFRL
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]2[C@@H]1Oc1nc(=N)ccn12	ZINC000169335629	562859686	/nfs/dbraw/zinc/85/96/86/562859686.db2.gz	FKJGOOHTGKLRRF-OTUUDDROSA-N	-2	0	543.598	4.523	1	30		KJEFRL
N#Cc1c(SCC(=O)c2cccc(OS(=O)(=O)[O-])c2OS(=O)(=O)[O-])nc([N+](=O)[O-])c(C#N)c1-c1ccc(Oc2ccccc2)cc1	ZINC000169341860	562860887	/nfs/dbraw/zinc/86/08/87/562860887.db2.gz	IDICTLYSRSMQHZ-UHFFFAOYSA-N	-2	0	684.642	4.531	1	30		KJEFRL
C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(COP(=O)([O-])[O-])c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000169353271	562863395	/nfs/dbraw/zinc/86/33/95/562863395.db2.gz	GMSTZMREVXRUSV-HMQJICCGSA-N	-2	0	581.668	4.690	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)OCc1ccccc1)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169359391	562864063	/nfs/dbraw/zinc/86/40/63/562864063.db2.gz	WMFDFSMUXDGMBY-DFILRSNZSA-N	-2	0	780.864	4.542	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169367569	562864589	/nfs/dbraw/zinc/86/45/89/562864589.db2.gz	VGNCBRNRHXEODV-OTUPMVCRSA-N	-3	0	706.826	4.649	1	30	in-vitro	KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372285	562864844	/nfs/dbraw/zinc/86/48/44/562864844.db2.gz	DGHGACAIEVJLID-VEZBTCJJSA-N	-3	0	750.835	4.786	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@](OCCCCCCCCCCCC)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372315	562864847	/nfs/dbraw/zinc/86/48/47/562864847.db2.gz	JNMDOLIZALZMHY-GLZQPTCFSA-N	-3	0	706.826	4.649	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000195301502	562871637	/nfs/dbraw/zinc/87/16/37/562871637.db2.gz	VGNCBRNRHXEODV-VTSUPPCPSA-N	-3	0	706.826	4.649	1	30	in-vitro	KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000195301518	562871636	/nfs/dbraw/zinc/87/16/36/562871636.db2.gz	VGNCBRNRHXEODV-QEEAKZJASA-N	-3	0	706.826	4.649	1	30	in-vitro	KJEFRL
CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000195488369	562871986	/nfs/dbraw/zinc/87/19/86/562871986.db2.gz	WACWVKZNIDXFKL-URBBEOKESA-N	-2	0	575.684	4.645	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](OCCCCCCCCCCCC)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000195859479	562872352	/nfs/dbraw/zinc/87/23/52/562872352.db2.gz	JNMDOLIZALZMHY-QEEAKZJASA-N	-3	0	706.826	4.649	1	30		KJEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCOc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000253640422	562882566	/nfs/dbraw/zinc/88/25/66/562882566.db2.gz	MNIPVWXWSPXERA-ZPGOYVHFSA-N	-3	0	798.879	4.845	1	30	in-vitro	KJEFRL
Cc1noc([N-]S(=O)(=O)c2ccc(-n3c([S-])c(C#N)c(-c4ccc(Cl)cc4)c(C#N)c3=O)cc2)c1C	ZINC000299824696	562883362	/nfs/dbraw/zinc/88/33/62/562883362.db2.gz	BKWFNOVQFQWROZ-UHFFFAOYSA-N	-2	0	538.010	4.596	1	30		KJEFRL
CC(=O)C1=C([O-])C=C2Oc3c4c(c(C)c([O-])c3[C@@]2(C)C1=O)OC(=Cc1ccc(Br)cc1)C4=O	ZINC000299838860	562888004	/nfs/dbraw/zinc/88/80/04/562888004.db2.gz	RHXLBZRFVYCJNC-GQYLSGJXSA-N	-2	0	509.308	4.597	1	30		KJEFRL
Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@@H](O)[C@@H](C)/C=C\C=CC=CC(=O)NC(=C([O-])C3=O)C2=O	ZINC000299844349	562889299	/nfs/dbraw/zinc/88/92/99/562889299.db2.gz	ODRXJBTZWPWLEA-DSRRFKPGSA-N	-2	0	687.786	4.619	1	30		KJEFRL
Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@H](O)[C@@H](C)/C=C\C=CC=CC(=O)NC(=C([O-])C3=O)C2=O	ZINC000299844350	562889304	/nfs/dbraw/zinc/88/93/04/562889304.db2.gz	ODRXJBTZWPWLEA-QXCKUEPESA-N	-2	0	687.786	4.619	1	30		KJEFRL
Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@@H](O)[C@H](C)/C=C\C=CC=CC(=O)NC(=C([O-])C3=O)C2=O	ZINC000299844351	562889302	/nfs/dbraw/zinc/88/93/02/562889302.db2.gz	ODRXJBTZWPWLEA-VSVWTDMKSA-N	-2	0	687.786	4.619	1	30		KJEFRL
Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@H](O)[C@H](C)/C=C\C=CC=CC(=O)NC(=C([O-])C3=O)C2=O	ZINC000299844352	562889306	/nfs/dbraw/zinc/88/93/06/562889306.db2.gz	ODRXJBTZWPWLEA-ZIIZBTOHSA-N	-2	0	687.786	4.619	1	30		KJEFRL
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCC(=O)[O-])c(OC)c2)ccc1OCCCC(=O)[O-]	ZINC000299866803	562894743	/nfs/dbraw/zinc/89/47/43/562894743.db2.gz	PKQWVCNLINWDPS-IMAVSPTPSA-N	-2	0	540.565	4.929	1	30		KJEFRL
Cc1cc(-c2cccc(Oc3ccc(OP(=O)([O-])[O-])cc3)c2)nc(N=C2C=CC(=C3N=NNN3)C=C2)n1	ZINC000377815944	562896094	/nfs/dbraw/zinc/89/60/94/562896094.db2.gz	AJFYHWSHJGSTDQ-UHFFFAOYSA-N	-2	0	517.442	4.601	1	30		KJEFRL
O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)/C(=N/[O-])c1ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc1/C2=N\[O-]	ZINC000474609723	562905659	/nfs/dbraw/zinc/90/56/59/562905659.db2.gz	TZBWZESQQLWTNJ-KDJHSEOYSA-N	-2	0	664.850	4.947	1	30		KJEFRL
O=c1c(N=Nc2ccc3c(c2)cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000653722060	562908824	/nfs/dbraw/zinc/90/88/24/562908824.db2.gz	WJWUOKJIXWSFNR-ZXPTYKNPSA-N	-3	0	633.689	4.676	1	30		KJEFRL
COc1ccc(OC)c(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc5c(c4)cc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])c3=O)n2)c1	ZINC000653722063	562908802	/nfs/dbraw/zinc/90/88/02/562908802.db2.gz	XDGIOAQCGPDAOV-MDVFONAFSA-N	-3	0	693.741	4.693	1	30		KJEFRL
O=c1c(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(C(F)(F)F)cc2)cs1	ZINC000653728014	562909314	/nfs/dbraw/zinc/90/93/14/562909314.db2.gz	GUGSWAMPCNINTH-JYUHDHNASA-N	-4	0	781.750	4.941	1	30		KJEFRL
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc5c(c4)cc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])c3=O)n2)cc1	ZINC000653730583	562909452	/nfs/dbraw/zinc/90/94/52/562909452.db2.gz	XBJPLJSCRHHDNX-MXNGAVTRSA-N	-3	0	663.715	4.684	1	30		KJEFRL
COc1ccc(-c2csc(-n3[n-]c(COc4ccccc4)c(N=Nc4ccc5c(c4)cc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])c3=O)n2)cc1	ZINC000653735566	562909646	/nfs/dbraw/zinc/90/96/46/562909646.db2.gz	PPWZFQPXAVITCU-MDVFONAFSA-N	-3	0	693.741	4.715	1	30		KJEFRL
CN(C)c1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc5c(c4)cc(S(=O)(=O)[O-])cc5S(=O)(=O)[O-])c3=O)n2)cc1	ZINC000653746438	562910424	/nfs/dbraw/zinc/91/04/24/562910424.db2.gz	UHVYCKIUYWXXFE-MDVFONAFSA-N	-3	0	676.758	4.742	1	30		KJEFRL