smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])O/N=C(/Cc1cn(S(=O)(=O)[O-])c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097584	560194760	/nfs/dbraw/zinc/19/47/60/560194760.db2.gz	JZFQZINWXSEVSO-URUUWQEUSA-N	-2	0	528.539	-1.499	1	30	in-vitro	KAEFRL
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2COC(=O)CNC(=O)c2ccc(O)c(O)c2)cs1	ZINC000009085747	561708760	/nfs/dbraw/zinc/70/87/60/561708760.db2.gz	LRXQIJIJIHYARY-DSCAHWEDSA-N	-2	0	616.543	-2.587	1	30		KAEFRL
Cn1c(=O)n(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)nc1-c1cc(=O)c(O)c[nH]1	ZINC000009085786	561708825	/nfs/dbraw/zinc/70/88/25/561708825.db2.gz	ACNHWHSFERZOFC-XNDKZUTPSA-N	-2	0	654.600	-2.905	1	30		KAEFRL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013531863	561717587	/nfs/dbraw/zinc/71/75/87/561717587.db2.gz	YPFPFSCNQTZCOE-UKTARXLSSA-N	-2	0	507.543	-1.633	1	30		KAEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(OCC(=O)[O-])cc3)C(=O)N12	ZINC000013605833	561721690	/nfs/dbraw/zinc/72/16/90/561721690.db2.gz	YIKMAFZEIMZOGL-XIRDDKMYSA-N	-2	0	518.479	-1.065	1	30		KAEFRL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013802995	561730940	/nfs/dbraw/zinc/73/09/40/561730940.db2.gz	YPFPFSCNQTZCOE-OSFYFWSMSA-N	-2	0	507.543	-1.633	1	30		KAEFRL
Cn1c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)nnc([O-])c1=O	ZINC000026143752	561767068	/nfs/dbraw/zinc/76/70/68/561767068.db2.gz	WDDFWLOQFLMRMT-KZXIWXPYSA-N	-2	0	554.542	-1.225	1	30		KAEFRL
CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CCCNC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)[O-])NC1=O	ZINC000026188044	561772950	/nfs/dbraw/zinc/77/29/50/561772950.db2.gz	SYCSHDPWJVDJCI-NWCWSAAOSA-N	-2	0	673.746	-3.230	1	30		KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000026189731	561773271	/nfs/dbraw/zinc/77/32/71/561773271.db2.gz	LUMSJPLTNUXQPW-KPYNIODISA-N	-2	0	691.761	-3.318	1	30		KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-])C(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000026247974	561773586	/nfs/dbraw/zinc/77/35/86/561773586.db2.gz	VOOPISUFJXINNB-KPYNIODISA-N	-2	0	691.761	-3.318	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000026655105	561809205	/nfs/dbraw/zinc/80/92/05/561809205.db2.gz	JXDNUMOTWHZSCB-LAIFJWIASA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000026657973	561809841	/nfs/dbraw/zinc/80/98/41/561809841.db2.gz	JXDNUMOTWHZSCB-ZWYWZRMZSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000026657979	561809804	/nfs/dbraw/zinc/80/98/04/561809804.db2.gz	JXDNUMOTWHZSCB-XMTZKCFKSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC(C)(O/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000026966462	561830105	/nfs/dbraw/zinc/83/01/05/561830105.db2.gz	ARCCCOHDUBPVBC-UWDUEMEESA-N	-2	0	516.514	-1.792	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000027076066	561834252	/nfs/dbraw/zinc/83/42/52/561834252.db2.gz	JXDNUMOTWHZSCB-AQWUCYAWSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](C=O)CC(=O)[O-]	ZINC000027080293	561834883	/nfs/dbraw/zinc/83/48/83/561834883.db2.gz	LJNJYMYHYQWNJJ-CWJKEVGVSA-N	-2	0	588.574	-1.602	1	30		KAEFRL
C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CS)Cc1ccccc1)[C@H](C)O)C(=O)[O-]	ZINC000027086611	561836484	/nfs/dbraw/zinc/83/64/84/561836484.db2.gz	WFZWKUYOVRIBNN-CNBYDDNMSA-N	-2	0	584.648	-1.943	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027192868	561843708	/nfs/dbraw/zinc/84/37/08/561843708.db2.gz	VNSPDGLQJVIUAS-LXNUMCBBSA-N	-2	0	646.720	-2.336	1	30		KAEFRL
CNn1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027214122	561847810	/nfs/dbraw/zinc/84/78/10/561847810.db2.gz	GIHUXKKEQVECAD-GUYCJALGSA-O	-2	0	639.722	-1.140	1	30		KAEFRL
CNn1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027214126	561847755	/nfs/dbraw/zinc/84/77/55/561847755.db2.gz	GIHUXKKEQVECAD-SUMWQHHRSA-O	-2	0	639.722	-1.140	1	30		KAEFRL
CNn1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027214129	561847804	/nfs/dbraw/zinc/84/78/04/561847804.db2.gz	GIHUXKKEQVECAD-DYVFJYSZSA-O	-2	0	639.722	-1.140	1	30		KAEFRL
CNn1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027214132	561847921	/nfs/dbraw/zinc/84/79/21/561847921.db2.gz	GIHUXKKEQVECAD-CXAGYDPISA-O	-2	0	639.722	-1.140	1	30		KAEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3N)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214135	561847927	/nfs/dbraw/zinc/84/79/27/561847927.db2.gz	LOJWSKQTMWSZPC-LRDDRELGSA-O	-2	0	625.695	-1.599	1	30		KAEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3N)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214139	561847895	/nfs/dbraw/zinc/84/78/95/561847895.db2.gz	LOJWSKQTMWSZPC-WBMJQRKESA-O	-2	0	625.695	-1.599	1	30		KAEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3N)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214143	561847923	/nfs/dbraw/zinc/84/79/23/561847923.db2.gz	LOJWSKQTMWSZPC-BLLLJJGKSA-O	-2	0	625.695	-1.599	1	30		KAEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3N)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214146	561847906	/nfs/dbraw/zinc/84/79/06/561847906.db2.gz	LOJWSKQTMWSZPC-MLGOLLRUSA-O	-2	0	625.695	-1.599	1	30		KAEFRL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-]	ZINC000027559352	561870238	/nfs/dbraw/zinc/87/02/38/561870238.db2.gz	VWCXFZYAOLHQOH-QPSCCSFWSA-N	-2	0	557.625	-1.830	1	30		KAEFRL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-]	ZINC000027559898	561870460	/nfs/dbraw/zinc/87/04/60/561870460.db2.gz	VWCXFZYAOLHQOH-CBBWQLFWSA-N	-2	0	557.625	-1.830	1	30		KAEFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C)C(C)C	ZINC000027846932	561885627	/nfs/dbraw/zinc/88/56/27/561885627.db2.gz	NXUAIZURCYBNQD-XAFQUIJGSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/NCC(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000027868934	561888108	/nfs/dbraw/zinc/88/81/08/561888108.db2.gz	VUGABPCSTHVXMP-KXDGEKGBSA-N	-2	0	554.596	-1.842	1	30		KAEFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3ccc(NS(C)(=O)=O)cc3)[C@@H]2OC1	ZINC000028016709	561897398	/nfs/dbraw/zinc/89/73/98/561897398.db2.gz	HHZGDWPRXOHSJY-BYACCURGSA-N	-2	0	552.551	-1.426	1	30		KAEFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3ccc(NS(C)(=O)=O)cc3)[C@H]2OC1	ZINC000028016710	561897415	/nfs/dbraw/zinc/89/74/15/561897415.db2.gz	HHZGDWPRXOHSJY-UHTICBODSA-N	-2	0	552.551	-1.426	1	30		KAEFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3ccc(NS(C)(=O)=O)cc3)[C@@H]2OC1	ZINC000028016714	561897580	/nfs/dbraw/zinc/89/75/80/561897580.db2.gz	HHZGDWPRXOHSJY-MMNCZIGJSA-N	-2	0	552.551	-1.426	1	30		KAEFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3ccc(NS(C)(=O)=O)cc3)[C@H]2OC1	ZINC000028016725	561897561	/nfs/dbraw/zinc/89/75/61/561897561.db2.gz	HHZGDWPRXOHSJY-PJVNKMEESA-N	-2	0	552.551	-1.426	1	30		KAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000028115085	561903657	/nfs/dbraw/zinc/90/36/57/561903657.db2.gz	JXDNUMOTWHZSCB-ZFYVMIOISA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000028382436	561920374	/nfs/dbraw/zinc/92/03/74/561920374.db2.gz	PHIRPPUXDJZLOF-RRQRJMLXSA-N	-2	0	708.726	-2.591	1	30		KAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000028382448	561920375	/nfs/dbraw/zinc/92/03/75/561920375.db2.gz	PHIRPPUXDJZLOF-GYPUZHRCSA-N	-2	0	708.726	-2.591	1	30		KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)[N-]S(=O)(=O)C(F)(F)F	ZINC000029127830	562000344	/nfs/dbraw/zinc/00/03/44/562000344.db2.gz	YCHWEOLIVGHDAF-VYJAJWGXSA-N	-2	0	720.732	-1.177	1	30		KAEFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CC=O)CC(=O)[O-])C(C)C	ZINC000029306689	562011708	/nfs/dbraw/zinc/01/17/08/562011708.db2.gz	IMRNKNWXBGSFOO-COJSNBRMSA-N	-3	0	516.504	-1.995	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029412745	562022130	/nfs/dbraw/zinc/02/21/30/562022130.db2.gz	FJEKSANZZPFFFU-CXHCOLAPSA-N	-2	0	658.775	-1.368	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029413605	562022356	/nfs/dbraw/zinc/02/23/56/562022356.db2.gz	MCKZLTPEGNGXFT-GPYRIXEGSA-N	-2	0	660.747	-2.090	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])C(C)(C)S)C(C)C	ZINC000029414203	562022545	/nfs/dbraw/zinc/02/25/45/562022545.db2.gz	NAXKUGXRWOTIQT-TXSHOXLDSA-N	-3	0	730.838	-1.134	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029414395	562022572	/nfs/dbraw/zinc/02/25/72/562022572.db2.gz	YUHIFVMSEYTRAA-SRXSEYSHSA-N	-3	0	676.746	-2.399	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000029414634	562022603	/nfs/dbraw/zinc/02/26/03/562022603.db2.gz	UZYKECRRJLJGAH-VGZAPRDSSA-N	-3	0	674.730	-2.549	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029416562	562023008	/nfs/dbraw/zinc/02/30/08/562023008.db2.gz	BFBPNEURDXTVAR-CXHCOLAPSA-N	-2	0	658.775	-1.368	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCC(=O)[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029416696	562022993	/nfs/dbraw/zinc/02/29/93/562022993.db2.gz	LNTHYFBRDWGWNY-YGQHUFLISA-N	-3	0	645.732	-1.027	1	30		KAEFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029463843	562023512	/nfs/dbraw/zinc/02/35/12/562023512.db2.gz	AKXZGWWQSKVCOP-FSXJVZOISA-N	-3	0	660.703	-2.939	1	30		KAEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC(=O)[O-])C4=O)CS[C@H]23)cs1	ZINC000029484932	562027966	/nfs/dbraw/zinc/02/79/66/562027966.db2.gz	SCAHEOUAMVSEDY-IVVCCBAISA-N	-3	0	522.521	-1.115	1	30		KAEFRL
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(Cc5nn[n-]n5)C4=O)CS[C@H]23)cs1	ZINC000029487472	562028590	/nfs/dbraw/zinc/02/85/90/562028590.db2.gz	PPPISXQCZWLQNS-RQQWBKNBSA-N	-2	0	546.551	-1.486	1	30		KAEFRL
C#C[C@]1(CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000033816393	562037567	/nfs/dbraw/zinc/03/75/67/562037567.db2.gz	DKGZXVAHKCJMQI-YGOYTEALSA-N	-4	0	506.190	-1.160	1	30		KAEFRL
[N-]=[N+]=Nc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000038151337	562066932	/nfs/dbraw/zinc/06/69/32/562066932.db2.gz	DYVGSULTDVJPTN-UAKXSSHOSA-N	-4	0	525.153	-1.559	1	30		KAEFRL
[NH3+][C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC=O)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000040164444	571756164	/nfs/dbraw/zinc/75/61/64/571756164.db2.gz	LJVWRHJDEMCHNS-FDYHWXHSSA-N	-3	0	518.476	-2.574	1	30	endogenous,in-man	KAEFRL
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000040165560	571761402	/nfs/dbraw/zinc/76/14/02/571761402.db2.gz	BLKFNHOCHNCLII-IIZOACFYSA-N	-4	0	577.333	-4.449	1	30	endogenous,in-man	KAEFRL
CC#Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)nc1C(N)=O	ZINC000044093853	562652396	/nfs/dbraw/zinc/65/23/96/562652396.db2.gz	HYWJTHXCIBARME-UGKPPGOTSA-N	-4	0	521.205	-1.684	1	30		KAEFRL
CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[O-])NC1=O	ZINC000049654621	562668093	/nfs/dbraw/zinc/66/80/93/562668093.db2.gz	UDUIWYIXXRWPBN-ODTNGINZSA-N	-3	0	717.755	-3.777	1	30		KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(=O)N[C@@H](CC(=O)[O-])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000049654728	562668122	/nfs/dbraw/zinc/66/81/22/562668122.db2.gz	PPBCKOBGHAHSQK-WSKJNLASSA-N	-2	0	734.786	-4.462	1	30		KAEFRL
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)[O-])[C@@H](C)CC	ZINC000049771466	562678187	/nfs/dbraw/zinc/67/81/87/562678187.db2.gz	PWBLVPJEFHVHCE-GMHRPJKWSA-N	-2	0	696.656	-3.056	1	30		KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000049799629	562685394	/nfs/dbraw/zinc/68/53/94/562685394.db2.gz	WQECEJQNEBQWCA-ODTNGINZSA-N	-2	0	734.786	-4.462	1	30		KAEFRL
CCO[P@@](=O)([O-])N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-])[C@@H](C)CC	ZINC000049808178	562686603	/nfs/dbraw/zinc/68/66/03/562686603.db2.gz	QPJGJFFKTGETGB-QHXHSKPESA-N	-2	0	709.695	-3.163	1	30		KAEFRL
NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)c1ccccc1N	ZINC000049823211	562687090	/nfs/dbraw/zinc/68/70/90/562687090.db2.gz	KZIQQTIGTNFZBR-TUFLPTIASA-N	-2	0	716.730	-1.810	1	30		KAEFRL
CC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000049841289	562688189	/nfs/dbraw/zinc/68/81/89/562688189.db2.gz	ZXVLUAGHMHZXSY-VABKMULXSA-N	-2	0	652.642	-1.176	1	30		KAEFRL
N#CCCO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049872213	562689866	/nfs/dbraw/zinc/68/98/66/562689866.db2.gz	YXQHIYLIDUDMIY-QCNRFFRDSA-N	-4	0	617.183	-1.446	1	30		KAEFRL
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000049888767	562691459	/nfs/dbraw/zinc/69/14/59/562691459.db2.gz	WRXBRNLPJUEBTL-ZJZGAYNASA-N	-2	0	727.709	-2.618	1	30		KAEFRL
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000049889482	562692143	/nfs/dbraw/zinc/69/21/43/562692143.db2.gz	QYYNSOFUIFQFHO-QORCZRPOSA-N	-2	0	741.736	-2.228	1	30		KAEFRL
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000049898194	562692293	/nfs/dbraw/zinc/69/22/93/562692293.db2.gz	MDFCQEHOLKPTOW-FKBYEOEOSA-N	-2	0	640.631	-1.095	1	30		KAEFRL
C=CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000049898318	562692429	/nfs/dbraw/zinc/69/24/29/562692429.db2.gz	MFCYQTIQISAEKB-FKBYEOEOSA-N	-2	0	640.631	-1.014	1	30		KAEFRL
C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](c4nc(C(N)=O)cs4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049946807	562695623	/nfs/dbraw/zinc/69/56/23/562695623.db2.gz	HEAVMQXEGULBJC-IIFVUBOQSA-N	-2	0	693.481	-2.323	1	30		KAEFRL
C=C([N-]S(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(C)c1=O)N1C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C1=O	ZINC000058522942	562698609	/nfs/dbraw/zinc/69/86/09/562698609.db2.gz	SHCPLELQFWWVNX-UPNBPFBFSA-N	-2	0	652.628	-2.554	1	30		KAEFRL
C#CCCN[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000063308352	562704462	/nfs/dbraw/zinc/70/44/62/562704462.db2.gz	YBCXDDRIWGFCTG-IDTAVKCVSA-N	-3	0	558.274	-1.008	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000068246800	562716137	/nfs/dbraw/zinc/71/61/37/562716137.db2.gz	AALLRVSISIPCOY-CMHWWOLMSA-N	-2	0	714.652	-3.884	1	30		KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000070454386	291618417	/nfs/dbraw/zinc/61/84/17/291618417.db2.gz	YUDKHXMQDKVDGU-RYGANQNKSA-O	-2	0	551.481	-2.364	1	30	biogenic,in-vitro	KAEFRL
CC(C)(O)Cn1c(=O)n(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)nc1-c1cc(=O)c(O)c[nH]1	ZINC000084587112	562743459	/nfs/dbraw/zinc/74/34/59/562743459.db2.gz	UKDAFXPDTQNUSO-OQQWSXEWSA-N	-2	0	712.680	-2.467	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H]3CCCO3)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084587882	562743574	/nfs/dbraw/zinc/74/35/74/562743574.db2.gz	VKUMDNHDIIKXAL-WLXQYJLSSA-N	-2	0	724.691	-2.059	1	30		KAEFRL
N#C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000084588056	562743585	/nfs/dbraw/zinc/74/35/85/562743585.db2.gz	DFVPCNAMNAPBCX-LTGWCKQJSA-N	-4	0	531.204	-1.506	1	30		KAEFRL
C[C@H](O)Cn1c(=O)n(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)nc1-c1cc(=O)c(O)c[nH]1	ZINC000084596893	562743870	/nfs/dbraw/zinc/74/38/70/562743870.db2.gz	DDEHPXFREBAOCV-GGTUWNSVSA-N	-2	0	698.653	-2.857	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084596979	562743897	/nfs/dbraw/zinc/74/38/97/562743897.db2.gz	AALLRVSISIPCOY-GGTUWNSVSA-N	-2	0	714.652	-3.884	1	30		KAEFRL
COCCn1c(=O)n(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)nc1-c1cc(=O)c(O)c[nH]1	ZINC000084616639	562744652	/nfs/dbraw/zinc/74/46/52/562744652.db2.gz	GTMKCBJFALHOOT-VXATZWGMSA-N	-2	0	698.653	-2.591	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CCCO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084616905	562744710	/nfs/dbraw/zinc/74/47/10/562744710.db2.gz	CKSCMHVPQRUNPZ-VXATZWGMSA-N	-2	0	698.653	-2.855	1	30		KAEFRL
C#C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000084618293	562745092	/nfs/dbraw/zinc/74/50/92/562745092.db2.gz	DQTPSDGEFWPGHF-VUXODMRMSA-N	-4	0	530.216	-1.396	1	30		KAEFRL
C[C@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2C)c1=O	ZINC000084618460	562745075	/nfs/dbraw/zinc/74/50/75/562745075.db2.gz	HAIBNSHMIPLJFE-XPUUCKCTSA-N	-2	0	712.680	-2.468	1	30		KAEFRL
C[C@@H](O)Cn1c(=O)n(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)nc1-c1cc(=O)c(O)c[nH]1	ZINC000084618880	562745122	/nfs/dbraw/zinc/74/51/22/562745122.db2.gz	DDEHPXFREBAOCV-CMHWWOLMSA-N	-2	0	698.653	-2.857	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(N)=O)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084619025	562745160	/nfs/dbraw/zinc/74/51/60/562745160.db2.gz	FLLJVSODGOOANJ-NXVABXEYSA-N	-2	0	697.625	-3.752	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)c1ccnc(-c2cc(=O)c(O)c[nH]2)n1)c1csc(N)n1)C(=O)[O-]	ZINC000084672262	562748764	/nfs/dbraw/zinc/74/87/64/562748764.db2.gz	LWTUJJVIAPXHHC-XQZXPJLZSA-N	-2	0	666.607	-1.485	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)[O-]	ZINC000084672503	562748801	/nfs/dbraw/zinc/74/88/01/562748801.db2.gz	PSCYIVJNYTWLTK-LWGJOKMESA-N	-2	0	670.595	-2.003	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)CNC(=O)c1ccc(O)c(O)c1)c1csc(N)n1)C(=O)[O-]	ZINC000084687494	562748926	/nfs/dbraw/zinc/74/89/26/562748926.db2.gz	UMEAPOUFQWHEPR-SFIDCRGMSA-N	-2	0	644.597	-1.808	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)CNC(=O)c1cc(=O)c(O)c[nH]1)c1csc(N)n1)C(=O)[O-]	ZINC000084689814	562749417	/nfs/dbraw/zinc/74/94/17/562749417.db2.gz	JIOIYTPUYRQWGB-ZWALUWNASA-N	-2	0	645.585	-2.825	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)CNC(=O)c1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-]	ZINC000084689815	562749431	/nfs/dbraw/zinc/74/94/31/562749431.db2.gz	WYVLZDNYHNPSOS-XEKMKVHKSA-N	-2	0	661.584	-3.115	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)[O-]	ZINC000084689816	562749447	/nfs/dbraw/zinc/74/94/47/562749447.db2.gz	IZUWIKZSXGUQNL-SFIDCRGMSA-N	-2	0	671.579	-1.576	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)c1cc(-c2cc(=O)c(O)c[nH]2)no1)c1csc(N)n1)C(=O)[O-]	ZINC000084690158	562749455	/nfs/dbraw/zinc/74/94/55/562749455.db2.gz	PXLAINJKUJPHEN-LWGJOKMESA-N	-2	0	655.580	-1.287	1	30		KAEFRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)N[C@@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758823	562752754	/nfs/dbraw/zinc/75/27/54/562752754.db2.gz	HRWVXKVRSNICJQ-OJKLYZSSSA-N	-2	0	630.651	-1.563	1	30	in-man	KAEFRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)N[C@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758824	562752769	/nfs/dbraw/zinc/75/27/69/562752769.db2.gz	HRWVXKVRSNICJQ-CWWNNZRMSA-N	-2	0	630.651	-1.563	1	30	in-man	KAEFRL
O=C([O-])C1=CC(=[N+]2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000085488725	291618415	/nfs/dbraw/zinc/61/84/15/291618415.db2.gz	PJBDFTCKHBVJGW-BMMDPWMKSA-O	-2	0	525.443	-2.920	1	30	biogenic,in-vitro	KAEFRL
CSCC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000085576851	562753297	/nfs/dbraw/zinc/75/32/97/562753297.db2.gz	QFFHVIGQVJVQSD-BTNSXGMBSA-N	-4	0	820.941	-1.143	1	30	in-vivo	KAEFRL
CSCC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000085576852	562753290	/nfs/dbraw/zinc/75/32/90/562753290.db2.gz	VGFHUYLCQHZNFZ-DYKIIFRCSA-N	-5	0	796.831	-3.248	1	30	in-vivo	KAEFRL
CC(=O)C(O)=C(N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)CO	ZINC000095099881	571795357	/nfs/dbraw/zinc/79/53/57/571795357.db2.gz	MVHRGUAARHOHCJ-JANKDUHBSA-N	-3	0	687.419	-5.764	1	30	endogenous,in-vitro	KAEFRL
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NCC(=O)[O-])[C@@H](C)CC	ZINC000095538093	562754477	/nfs/dbraw/zinc/75/44/77/562754477.db2.gz	HQGOFWYACVVQNI-QHXHSKPESA-N	-3	0	754.692	-3.340	1	30		KAEFRL
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000095540478	562755773	/nfs/dbraw/zinc/75/57/73/562755773.db2.gz	BEMPOHWMDCORPN-FWEHEUNISA-N	-2	0	767.774	-1.720	1	30		KAEFRL
C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CNC(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(C)=O)C(C)C)C(C)C	ZINC000095543087	562757080	/nfs/dbraw/zinc/75/70/80/562757080.db2.gz	UCVJSMYZLFLANH-JJAANBCZSA-N	-2	0	794.860	-1.936	1	30		KAEFRL
NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N	ZINC000095543147	562757121	/nfs/dbraw/zinc/75/71/21/562757121.db2.gz	MNGGKHMVRRDMJF-CMOCDZPBSA-N	-2	0	756.755	-2.350	1	30		KAEFRL
NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)c1ccccc1N	ZINC000095543235	562757137	/nfs/dbraw/zinc/75/71/37/562757137.db2.gz	RGCTVOYKXDNEDS-VUBDRERZSA-N	-2	0	786.781	-2.989	1	30		KAEFRL
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(N)=NC(=O)NC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000095543373	562757209	/nfs/dbraw/zinc/75/72/09/562757209.db2.gz	DEFUEKKIKFDTMP-DKEXWMQESA-N	-2	0	775.817	-2.053	1	30		KAEFRL
Cc1c(O)c(O)c2c(c1O)C(=O)C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C2=O	ZINC000095605966	562781815	/nfs/dbraw/zinc/78/18/15/562781815.db2.gz	VAHKYTPNVBQNSF-XUXIUFHCSA-N	-2	0	830.804	-3.076	1	30		KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095610104	562784185	/nfs/dbraw/zinc/78/41/85/562784185.db2.gz	ZFRKNLVWQDBGEY-ZKPZVSKHSA-N	-3	0	760.864	-1.027	1	30	in-vivo	KAEFRL
CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095612629	562785715	/nfs/dbraw/zinc/78/57/15/562785715.db2.gz	BGWOEVIEUJQEKQ-DYKIIFRCSA-N	-2	0	762.844	-4.543	1	30		KAEFRL
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)N(CC=C)C(C)=O	ZINC000095615056	562787043	/nfs/dbraw/zinc/78/70/43/562787043.db2.gz	VEFFDPBMQFXAKU-FWEHEUNISA-N	-2	0	767.774	-1.720	1	30		KAEFRL
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000095615075	562787061	/nfs/dbraw/zinc/78/70/61/562787061.db2.gz	OXGYMHFLJADNAQ-FWEHEUNISA-N	-2	0	767.774	-1.720	1	30		KAEFRL
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095615474	562787336	/nfs/dbraw/zinc/78/73/36/562787336.db2.gz	DBXQNUOTTUUAMH-RWGWNXGNSA-N	-2	0	750.744	-3.574	1	30		KAEFRL
O=C([O-])c1cc(C=CN2c3cc(O)c(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3C[C@@H]2C(=O)[O-])cc(C(=O)[O-])n1	ZINC000095913827	291618412	/nfs/dbraw/zinc/61/84/12/291618412.db2.gz	KRZLUOUGQYWELW-XLVCLOAOSA-O	-3	0	549.465	-2.238	1	30	biogenic,in-vitro	KAEFRL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O	ZINC000096014527	574417149	/nfs/dbraw/zinc/41/71/49/574417149.db2.gz	NMEYBPUHJHMRHU-JCMJOFAMSA-N	-4	0	837.588	-1.746	1	30	endogenous,in-man	KAEFRL
CC[C@@H](C)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000096902815	562797686	/nfs/dbraw/zinc/79/76/86/562797686.db2.gz	JXDNUMOTWHZSCB-WMVBVFFESA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CS)C(=O)[O-])C(C)C	ZINC000096904416	562798353	/nfs/dbraw/zinc/79/83/53/562798353.db2.gz	JXDNUMOTWHZSCB-GOBRHGENSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000096904417	562798355	/nfs/dbraw/zinc/79/83/55/562798355.db2.gz	JXDNUMOTWHZSCB-GVEODJCVSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000096904428	562798367	/nfs/dbraw/zinc/79/83/67/562798367.db2.gz	JXDNUMOTWHZSCB-OHMQUHQNSA-N	-3	0	702.784	-1.913	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000096904429	562798361	/nfs/dbraw/zinc/79/83/61/562798361.db2.gz	BFBPNEURDXTVAR-QFPAVHGHSA-N	-2	0	658.775	-1.368	1	30		KAEFRL
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)CCC(=O)[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000096904430	562798368	/nfs/dbraw/zinc/79/83/68/562798368.db2.gz	LNTHYFBRDWGWNY-KHAXCZGJSA-N	-3	0	645.732	-1.027	1	30		KAEFRL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000096910874	562800082	/nfs/dbraw/zinc/80/00/82/562800082.db2.gz	ASQTXDXTJQOMGF-UHCPQRMESA-N	-3	0	821.790	-3.105	1	30		KAEFRL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000096910875	562800097	/nfs/dbraw/zinc/80/00/97/562800097.db2.gz	ASQTXDXTJQOMGF-NRGCDFITSA-N	-3	0	821.790	-3.105	1	30		KAEFRL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1OC[C@H](O)[C@@H]1O	ZINC000096910881	562800094	/nfs/dbraw/zinc/80/00/94/562800094.db2.gz	HUIGTUOWZGAVHL-WPJHYLLKSA-N	-2	0	648.622	-2.468	1	30		KAEFRL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1OC[C@H](O)[C@@H]1O	ZINC000096910882	562800086	/nfs/dbraw/zinc/80/00/86/562800086.db2.gz	HUIGTUOWZGAVHL-NAXXXHNQSA-N	-2	0	648.622	-2.468	1	30		KAEFRL
CONCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000096910883	562800090	/nfs/dbraw/zinc/80/00/90/562800090.db2.gz	BJYZLQVUQXVZRN-XPEKFKQWSA-N	-2	0	546.533	-1.258	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-]	ZINC000096911144	562800147	/nfs/dbraw/zinc/80/01/47/562800147.db2.gz	JLNPLWTWFIPBPD-SXZTXGLSSA-N	-2	0	632.590	-2.588	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cccc(O)c1O)c1csc(N)n1)C(=O)[O-]	ZINC000096915358	562800951	/nfs/dbraw/zinc/80/09/51/562800951.db2.gz	PFGRDDJHEFMZLY-FEPJMKEXSA-N	-2	0	586.561	-1.351	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1[nH]ccc(=O)c1O)c1csc(N)n1)C(=O)[O-]	ZINC000096915359	562800948	/nfs/dbraw/zinc/80/09/48/562800948.db2.gz	FJZSSALHGJESLI-SIWNXNSCSA-N	-2	0	587.549	-2.369	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(=O)c(O)c[nH]1)c1csc(N)n1)C(=O)[O-]	ZINC000096915361	562800982	/nfs/dbraw/zinc/80/09/82/562800982.db2.gz	AXSUWKXUZYIVCK-GXMSDHBISA-N	-2	0	587.549	-2.369	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-]	ZINC000096915362	562800965	/nfs/dbraw/zinc/80/09/65/562800965.db2.gz	CADKAYMKRRAINC-SOFYOHLYSA-N	-2	0	603.548	-2.658	1	30		KAEFRL
COn1cc(O)c(=O)cc1C(=O)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000096915363	562800971	/nfs/dbraw/zinc/80/09/71/562800971.db2.gz	RUHWCPOIPIVUCK-UCJBLXQYSA-N	-2	0	617.575	-2.837	1	30		KAEFRL
Cn1cc(O)c(=O)cc1C(=O)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000096915364	562800979	/nfs/dbraw/zinc/80/09/79/562800979.db2.gz	NDVGLWVDOMJESX-UCJBLXQYSA-N	-2	0	601.576	-2.358	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(=O)c(O)cn1CC(=O)[O-])c1csc(N)n1)C(=O)[O-]	ZINC000096915365	562800968	/nfs/dbraw/zinc/80/09/68/562800968.db2.gz	LFDNUIMXVORREJ-XEKMKVHKSA-N	-3	0	645.585	-2.811	1	30		KAEFRL
CNn1cc(O)c(=O)cc1C(=O)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000096915367	562800950	/nfs/dbraw/zinc/80/09/50/562800950.db2.gz	WHWKKNXMDBHSKP-SXZTXGLSSA-N	-2	0	616.591	-2.722	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(=O)c(O)co1)c1csc(N)n1)C(=O)[O-]	ZINC000096915368	562800975	/nfs/dbraw/zinc/80/09/75/562800975.db2.gz	CKUCPZVDAFRRDS-JJAQRVOWSA-N	-2	0	588.533	-2.104	1	30		KAEFRL
Nc1nc(/C(=N/OC2(C(=O)[O-])CCCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096915369	562800959	/nfs/dbraw/zinc/80/09/59/562800959.db2.gz	BKPWVBVFGRYCBH-FMDKYWOUSA-N	-2	0	658.628	-2.054	1	30		KAEFRL
Nc1nc(/C(=N/OC2(C(=O)[O-])CCCCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096915370	562800954	/nfs/dbraw/zinc/80/09/54/562800954.db2.gz	VXHAHWUQGTUYHI-XGTKZFRYSA-N	-2	0	672.655	-1.664	1	30		KAEFRL
Nc1nc(/C(=N/OCCCC(=O)[O-])C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096915371	562800994	/nfs/dbraw/zinc/80/09/94/562800994.db2.gz	IWXUXQFUVMZVIN-HCDDEOJVSA-N	-2	0	632.590	-2.587	1	30		KAEFRL
Nc1nc(/C(=N/OCc2nnn[n-]2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096916285	562801205	/nfs/dbraw/zinc/80/12/05/562801205.db2.gz	MPRNCTGOQGVZPA-YYTACKKMSA-N	-2	0	628.566	-3.738	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNS(=O)(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-]	ZINC000096916296	562801212	/nfs/dbraw/zinc/80/12/12/562801212.db2.gz	CYJLAZITRNJNPV-UCJBLXQYSA-N	-2	0	668.645	-3.464	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1Cn1cc(-c2cc(=O)c(O)cn2O)nn1)c1csc(N)n1)C(=O)[O-]	ZINC000096916298	562801196	/nfs/dbraw/zinc/80/11/96/562801196.db2.gz	IDHKXPRTFRVFMH-SUFGWMAESA-N	-2	0	627.574	-2.129	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1Cn1cc(COCc2cc(=O)c(O)cn2O)nn1)c1csc(N)n1)C(=O)[O-]	ZINC000096916300	562801202	/nfs/dbraw/zinc/80/12/02/562801202.db2.gz	XJHFEVLZBJAUAA-ZXWWYDNDSA-N	-2	0	671.627	-2.079	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNc1cc(C(=O)NCc2cc(=O)c(O)cn2O)ccn1)c1csc(N)n1)C(=O)[O-]	ZINC000096916302	562801188	/nfs/dbraw/zinc/80/11/88/562801188.db2.gz	AULGLUUHOJQHOC-MNSOQHIUSA-N	-2	0	709.676	-1.651	1	30		KAEFRL
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096916304	562801187	/nfs/dbraw/zinc/80/11/87/562801187.db2.gz	PWMBVQIYHGPTPV-WYMGYBOWSA-N	-2	0	604.536	-3.367	1	30		KAEFRL
CC(C)C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-]	ZINC000096916306	562801191	/nfs/dbraw/zinc/80/11/91/562801191.db2.gz	CUAGGRAZAUEWOD-OPQZYLEWSA-N	-2	0	660.644	-1.952	1	30		KAEFRL
Nc1nc(/C(=N/O[C@@H](Cc2ccccc2)C(=O)[O-])C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096916308	562801211	/nfs/dbraw/zinc/80/12/11/562801211.db2.gz	QZGYJAAPFAAIDR-AAPUSFTDSA-N	-2	0	694.661	-1.756	1	30		KAEFRL
Nc1nc(/C(=N/OC2(C(=O)[O-])CCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096916310	562801195	/nfs/dbraw/zinc/80/11/95/562801195.db2.gz	TXXGSZUBPHBXRS-CCHMTFDQSA-N	-2	0	644.601	-2.444	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)OCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-]	ZINC000096916312	562801199	/nfs/dbraw/zinc/80/11/99/562801199.db2.gz	DRGVANNJZSZLEJ-UCJBLXQYSA-N	-2	0	633.574	-2.161	1	30		KAEFRL
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1NC=N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000100770423	571813095	/nfs/dbraw/zinc/81/30/95/571813095.db2.gz	QOUSHGMTBIIAHR-KGORLULVSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1NC=N[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000100770424	571813081	/nfs/dbraw/zinc/81/30/81/571813081.db2.gz	QOUSHGMTBIIAHR-ASSMERHRSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1NC=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000100770426	571812943	/nfs/dbraw/zinc/81/29/43/571812943.db2.gz	QOUSHGMTBIIAHR-UTEDCGMKSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1NC=N[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000100770427	571812947	/nfs/dbraw/zinc/81/29/47/571812947.db2.gz	QOUSHGMTBIIAHR-XMENMCQHSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
O=C([O-])c1cc(C=CN2c3cc(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])cc(C(=O)[O-])n1	ZINC000100771662	571813957	/nfs/dbraw/zinc/81/39/57/571813957.db2.gz	KRZLUOUGQYWELW-ZNZISMSMSA-O	-3	0	549.465	-2.238	1	30	endogenous,in-man	KAEFRL
O=C([O-])c1cc(C=CN2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])cc(C(=O)[O-])n1	ZINC000100771664	571814013	/nfs/dbraw/zinc/81/40/13/571814013.db2.gz	KRZLUOUGQYWELW-LALYIPJJSA-O	-3	0	549.465	-2.238	1	30	endogenous,in-man	KAEFRL
O=C([O-])c1cc(C=CN2c3cc(O)c(O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])cc(C(=O)[O-])n1	ZINC000100771667	571814112	/nfs/dbraw/zinc/81/41/12/571814112.db2.gz	KRZLUOUGQYWELW-KSSCGQARSA-O	-3	0	549.465	-2.238	1	30	endogenous,in-man	KAEFRL
O=C([O-])c1cc(C=CN2c3cc(O)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])cc(C(=O)[O-])n1	ZINC000100771668	571814516	/nfs/dbraw/zinc/81/45/16/571814516.db2.gz	KRZLUOUGQYWELW-KMUBLMKYSA-O	-3	0	549.465	-2.238	1	30	endogenous,in-man	KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771672	571814405	/nfs/dbraw/zinc/81/44/05/571814405.db2.gz	DHHFDKNIEVKVKS-ZTLHZKKOSA-O	-2	0	551.481	-2.364	1	30	endogenous,in-man	KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771675	571814419	/nfs/dbraw/zinc/81/44/19/571814419.db2.gz	DHHFDKNIEVKVKS-ZFBLVVTISA-O	-2	0	551.481	-2.364	1	30	endogenous,in-man	KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771677	571814530	/nfs/dbraw/zinc/81/45/30/571814530.db2.gz	DHHFDKNIEVKVKS-XDVFTRQSSA-O	-2	0	551.481	-2.364	1	30	endogenous,in-man	KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771678	571814474	/nfs/dbraw/zinc/81/44/74/571814474.db2.gz	DHHFDKNIEVKVKS-HWPVSVRHSA-O	-2	0	551.481	-2.364	1	30	endogenous,in-man	KAEFRL
[N-]=[N+]=Nc1nc2c3ncn(c2=N)[C@@H]2C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n13)[C@@H](O)[C@H]2O	ZINC000102203417	562812919	/nfs/dbraw/zinc/81/29/19/562812919.db2.gz	DEBZDYIAEYROIZ-HLJMBBIBSA-O	-2	0	581.352	-1.591	1	30		KAEFRL
C#C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146994049	562839045	/nfs/dbraw/zinc/83/90/45/562839045.db2.gz	SPOZRNJRZLPRHW-PKIKSRDPSA-N	-4	0	509.169	-1.231	1	30		KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000150351274	571850855	/nfs/dbraw/zinc/85/08/55/571850855.db2.gz	OZXPZOHWSFDUDY-BVWARUOYSA-O	-3	0	631.545	-2.537	1	30	endogenous,in-man	KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000150351275	571850626	/nfs/dbraw/zinc/85/06/26/571850626.db2.gz	OZXPZOHWSFDUDY-BVKJQHPZSA-O	-3	0	631.545	-2.537	1	30	endogenous,in-man	KAEFRL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000150351276	571850597	/nfs/dbraw/zinc/85/05/97/571850597.db2.gz	OZXPZOHWSFDUDY-ILSCUSFNSA-O	-3	0	631.545	-2.537	1	30	endogenous,in-man	KAEFRL
C#CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000169308849	562854214	/nfs/dbraw/zinc/85/42/14/562854214.db2.gz	RWOFWRAWGHXKQW-GBQLLMJQSA-N	-4	0	805.590	-1.229	1	30		KAEFRL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](OP(=O)([O-])[O-])[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS	ZINC000169325137	562857568	/nfs/dbraw/zinc/85/75/68/562857568.db2.gz	JAGCZEPMUYZZHY-IBOSZNHHSA-N	-4	0	767.541	-1.665	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CC(N)=O)c1=O	ZINC000169326037	562857702	/nfs/dbraw/zinc/85/77/02/562857702.db2.gz	HRUMOWOOGZPIIJ-XGCASOKZSA-N	-2	0	711.652	-3.568	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(C)c1=O	ZINC000169326039	562857701	/nfs/dbraw/zinc/85/77/01/562857701.db2.gz	MYIYKZHTFRYHNR-HMKLVDPISA-N	-2	0	668.627	-2.517	1	30		KAEFRL
C#CCCCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000169340957	562860734	/nfs/dbraw/zinc/86/07/34/562860734.db2.gz	CYLHTYSEZSCXEN-OJAKKHQRSA-N	-3	0	565.258	-1.037	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)[O-])C[C@@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347593	562862070	/nfs/dbraw/zinc/86/20/70/562862070.db2.gz	REGJNQQIMGOTAR-PBLSEJMYSA-N	-2	0	653.539	-2.801	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)[O-])C[C@@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347594	562862075	/nfs/dbraw/zinc/86/20/75/562862075.db2.gz	REGJNQQIMGOTAR-SRUFHXPDSA-N	-2	0	653.539	-2.801	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)[O-])C[C@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347595	562862072	/nfs/dbraw/zinc/86/20/72/562862072.db2.gz	REGJNQQIMGOTAR-FCSCWRIKSA-N	-2	0	653.539	-2.801	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)[O-])C[C@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347596	562862071	/nfs/dbraw/zinc/86/20/71/562862071.db2.gz	REGJNQQIMGOTAR-VBAVWZETSA-N	-2	0	653.539	-2.801	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)[O-])C[C@H](N3C(=O)c4cc(O)c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347597	562862073	/nfs/dbraw/zinc/86/20/73/562862073.db2.gz	JIGNDUNBKKQBKB-IXQCHIDESA-N	-2	0	662.546	-1.628	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)[O-])C[C@H](N3C(=O)c4cc(O)c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347598	562862068	/nfs/dbraw/zinc/86/20/68/562862068.db2.gz	JIGNDUNBKKQBKB-FHIDJYGYSA-N	-2	0	662.546	-1.628	1	30		KAEFRL
CC[C@H](O)Cn1c(=O)n(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)nc1-c1cc(=O)c(O)c[nH]1	ZINC000169347599	562862080	/nfs/dbraw/zinc/86/20/80/562862080.db2.gz	KEFGVGSXVDQGQI-FKRVABIFSA-N	-2	0	712.680	-2.671	1	30		KAEFRL
C=CCO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)O[C@H]1[n+]1cn(C)c2c1nc(N)[nH]c2=O	ZINC000169358027	562863969	/nfs/dbraw/zinc/86/39/69/562863969.db2.gz	OZXDOYLHBXKQAL-LAMCKDNKSA-O	-2	0	843.510	-3.337	1	30		KAEFRL
CCc1c(O)c(O)c2c(c1O)C(=O)C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C2=O	ZINC000169372860	562864861	/nfs/dbraw/zinc/86/48/61/562864861.db2.gz	HCKDPUNIPUKHAY-AJNGGQMLSA-N	-2	0	844.831	-2.822	1	30		KAEFRL
N[C@@H](CCC(=O)N[C@@H](CSC1=C(SC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c2c(O)c(O)c([O-])c(O)c2C1=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000169373287	562864879	/nfs/dbraw/zinc/86/48/79/562864879.db2.gz	GQEPUBOKNAUDHT-BJDJZHNGSA-N	-5	0	832.776	-3.679	1	30		KAEFRL
C[C@]1(O)[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@]1(C#N)n1ccc(N)nc1=O	ZINC000169709969	562870483	/nfs/dbraw/zinc/87/04/83/562870483.db2.gz	KAONGDYMRWWDBJ-SEZOGAINSA-N	-4	0	522.193	-2.144	1	30		KAEFRL
CCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2cc(C(=O)[O-])c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)COC(N)=O	ZINC000195463489	562871926	/nfs/dbraw/zinc/87/19/26/562871926.db2.gz	HPQZPRDMASVFQS-RJHGHQJLSA-N	-2	0	794.768	-3.187	1	30		KAEFRL
NC(=[NH2+])NCCC[C@@H]1NC(=O)C(=Cc2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])c2)NC1=O	ZINC000205655545	562875602	/nfs/dbraw/zinc/87/56/02/562875602.db2.gz	CVSHHZDMYAPZPV-DFYJTYCZSA-N	-3	0	723.649	-3.620	1	30		KAEFRL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](OP(=O)([O-])[O-])[C@@H]1O)[C@H](O)C(=O)NCCC(=O)NCCS	ZINC000221583639	562879083	/nfs/dbraw/zinc/87/90/83/562879083.db2.gz	JAGCZEPMUYZZHY-HDCXRZRFSA-N	-4	0	767.541	-1.665	1	30		KAEFRL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C\CC(=O)[O-]	ZINC000230024482	574420163	/nfs/dbraw/zinc/42/01/63/574420163.db2.gz	URTLOTISFJPPOU-DTPBBHETSA-N	-5	0	879.625	-1.304	1	30	endogenous,in-man	KAEFRL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)[O-]	ZINC000230024487	574420165	/nfs/dbraw/zinc/42/01/65/574420165.db2.gz	URTLOTISFJPPOU-VQFGOMNKSA-N	-5	0	879.625	-1.304	1	30	endogenous,in-man	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c1NC=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000261497922	571862718	/nfs/dbraw/zinc/86/27/18/571862718.db2.gz	QOUSHGMTBIIAHR-BICYSREJSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c1NC=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000261497923	571862669	/nfs/dbraw/zinc/86/26/69/571862669.db2.gz	QOUSHGMTBIIAHR-BUQKYCSDSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c1NC=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000261497924	571862788	/nfs/dbraw/zinc/86/27/88/571862788.db2.gz	QOUSHGMTBIIAHR-FLQADTTESA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c1NC=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000261497925	571862745	/nfs/dbraw/zinc/86/27/45/571862745.db2.gz	QOUSHGMTBIIAHR-LSHMOPNOSA-N	-4	0	577.333	-4.484	1	30	endogenous,in-vitro	KAEFRL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000299847389	562889901	/nfs/dbraw/zinc/88/99/01/562889901.db2.gz	ASQTXDXTJQOMGF-GFLRKMEMSA-N	-3	0	821.790	-3.105	1	30		KAEFRL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000299847399	562889911	/nfs/dbraw/zinc/88/99/11/562889911.db2.gz	ASQTXDXTJQOMGF-IKAWGSEGSA-N	-3	0	821.790	-3.105	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1CCN(C(=O)c2cc(=O)c(O)c[nH]2)N(C)C1=O	ZINC000299855228	562891613	/nfs/dbraw/zinc/89/16/13/562891613.db2.gz	ASRBTADODMLGIW-ZOTZNXGLSA-N	-2	0	712.680	-1.790	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299855655	562891713	/nfs/dbraw/zinc/89/17/13/562891713.db2.gz	BDYYTNWGMKQJEY-PISQLCPISA-N	-3	0	812.753	-3.224	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1CC[C@H](NC(=O)c2cc(=O)c(O)c[nH]2)C1	ZINC000299856411	562891941	/nfs/dbraw/zinc/89/19/41/562891941.db2.gz	BUMWEHCKAAKYDC-HRDPZYJHSA-N	-2	0	683.682	-1.710	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)NCc2cc(=O)c(O)cn2O)CC1=O	ZINC000299860455	562892965	/nfs/dbraw/zinc/89/29/65/562892965.db2.gz	GRPMVEPZQMTKOI-NUSZIETBSA-N	-2	0	742.706	-2.816	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299861008	562893085	/nfs/dbraw/zinc/89/30/85/562893085.db2.gz	HKJQHOJTZVTVRR-AHBFADMLSA-N	-2	0	794.782	-2.193	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](N(C)C(=O)NCc2cc(=O)c(O)cn2O)CC1=O	ZINC000299861497	562893354	/nfs/dbraw/zinc/89/33/54/562893354.db2.gz	IHNRXWDOKNHDKN-MNICLBITSA-N	-2	0	756.733	-2.474	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)CNC(=O)c2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299862131	562893491	/nfs/dbraw/zinc/89/34/91/562893491.db2.gz	JFVNXDNAIGMQBG-SFEGQPDASA-N	-2	0	754.717	-3.068	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)CNC(=O)c2cc(=O)c(O)cn2O)CC1=O	ZINC000299862371	562893589	/nfs/dbraw/zinc/89/35/89/562893589.db2.gz	JNWCJZTWPLXLDV-QGSVRTQQSA-N	-2	0	770.716	-3.769	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)Nc1cc(=O)c(O)c[nH]1	ZINC000299862964	562893727	/nfs/dbraw/zinc/89/37/27/562893727.db2.gz	KJULUDXWDZPIDP-YJVBZWOZSA-N	-2	0	586.565	-1.103	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@H](NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299864082	562893982	/nfs/dbraw/zinc/89/39/82/562893982.db2.gz	LWEYDIZRPYPKCK-MCGGUXQWSA-N	-2	0	697.665	-2.184	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299864083	562893991	/nfs/dbraw/zinc/89/39/91/562893991.db2.gz	LWEYDIZRPYPKCK-YPGACVBMSA-N	-2	0	697.665	-2.184	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1N=C(c2cc(O)cc(=O)[nH]2)NCC1=O	ZINC000299865646	562894465	/nfs/dbraw/zinc/89/44/65/562894465.db2.gz	OBCRXSHLAYGTMQ-AEJPPNMOSA-N	-2	0	668.627	-2.421	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](n2cc(-c3cc(=O)c(O)c[nH]3)nn2)CC1=O	ZINC000299867105	562894791	/nfs/dbraw/zinc/89/47/91/562894791.db2.gz	PWLFJNBIRSFNCS-WVFKYGIPSA-N	-2	0	721.691	-1.483	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)c2cc(=O)c(O)cn2O)CC1=O	ZINC000299867247	562894850	/nfs/dbraw/zinc/89/48/50/562894850.db2.gz	PZXDHLAXKBMWPP-NVBYCDFESA-N	-2	0	713.664	-2.885	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1CCN(C(=O)c2cc(=O)c(O)c[nH]2)CC1	ZINC000299868658	562895182	/nfs/dbraw/zinc/89/51/82/562895182.db2.gz	SBQJNPFINHTWED-FQKJMEMMSA-N	-2	0	683.682	-1.757	1	30		KAEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(C(=O)[N-]S(=O)(=O)N2C[C@@H](NC(=O)NCc3cc(=O)c(O)cn3O)CC2=O)C1(C)C)c1csc(N)n1)C(=O)[O-]	ZINC000299868840	562895188	/nfs/dbraw/zinc/89/51/88/562895188.db2.gz	SLRQVRIHAUUCFG-BXMZTWACSA-N	-2	0	756.733	-2.426	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)NCc1cc(=O)c(O)c[nH]1	ZINC000299868909	562895194	/nfs/dbraw/zinc/89/51/94/562895194.db2.gz	SQXOUIQQSQWCNB-PRKRUURTSA-N	-2	0	600.592	-1.425	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)NCc2cc(=O)c(O)cn2O)CC1=O	ZINC000299869530	562895359	/nfs/dbraw/zinc/89/53/59/562895359.db2.gz	UXCIYACWYZHQKQ-UKQKQOLQSA-N	-2	0	714.652	-3.595	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)c2cc(=O)c(O)cn2O)CC1=O	ZINC000299870731	562895560	/nfs/dbraw/zinc/89/55/60/562895560.db2.gz	WWKCBNSSYCCKBX-SCKOCRMYSA-N	-3	0	828.752	-3.926	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)N(C)Cc2cc(=O)c(O)cn2O)CC1=O	ZINC000299870735	562895565	/nfs/dbraw/zinc/89/55/65/562895565.db2.gz	WWSJOQIAVZTXOV-HDXFBEDESA-N	-2	0	756.733	-2.474	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NCc2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299870976	562895590	/nfs/dbraw/zinc/89/55/90/562895590.db2.gz	XINWOFVDGOTFKZ-JOSHZHKASA-N	-2	0	683.682	-1.824	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299871218	562895671	/nfs/dbraw/zinc/89/56/71/562895671.db2.gz	YBVHKVRNSSFRAH-CBQRLUNQSA-N	-2	0	860.863	-3.264	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)N1C[C@@H](NC(=O)NCc2cc(=O)c(O)c[nH]2)CC1=O	ZINC000299871779	562895787	/nfs/dbraw/zinc/89/57/87/562895787.db2.gz	ZFTRUNIPINUVOH-FVCXGXLJSA-N	-2	0	726.707	-2.114	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)C(NOC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)n1nc(C2=CC(=O)C(=O)C=N2)n(C[C@@H](O)CO)c1=O	ZINC000377841306	562896293	/nfs/dbraw/zinc/89/62/93/562896293.db2.gz	DQWDEDQKSKICES-AVUOIJIASA-N	-2	0	728.679	-3.740	1	30		KAEFRL
C[C@H]1[C@H](NC(=O)C(NOC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)n1nc(C2=CC(=O)C(=O)C=N2)n(C[C@@H](O)CO)c1=O	ZINC000377841307	562896297	/nfs/dbraw/zinc/89/62/97/562896297.db2.gz	DQWDEDQKSKICES-ILAFLOQYSA-N	-2	0	728.679	-3.740	1	30		KAEFRL
CC(C)(ONC(C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(C3=CC(=O)C(=O)C=N3)n(C[C@@H]3CCCO3)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000377841313	562896276	/nfs/dbraw/zinc/89/62/76/562896276.db2.gz	LHCAZGWZKJLHML-BPEJFSEPSA-N	-2	0	724.691	-2.302	1	30		KAEFRL
CC(C)(ONC(C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(C3=CC(=O)C(=O)C=N3)n(C[C@@H]3CCCO3)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000377841314	562896291	/nfs/dbraw/zinc/89/62/91/562896291.db2.gz	LHCAZGWZKJLHML-JXKULLPMSA-N	-2	0	724.691	-2.302	1	30		KAEFRL
CC(C)(ONC(C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(C3=CC(=O)C(=O)C=N3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000377841316	562896281	/nfs/dbraw/zinc/89/62/81/562896281.db2.gz	NKIJNWGCJMWHKB-CDHCJVQFSA-N	-2	0	714.652	-4.128	1	30		KAEFRL
CC(C)(ONC(C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(C3=CC(=O)C(=O)C=N3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000377841317	562896296	/nfs/dbraw/zinc/89/62/96/562896296.db2.gz	NKIJNWGCJMWHKB-WHVSZKDVSA-N	-2	0	714.652	-4.128	1	30		KAEFRL
C[C@H](O)Cn1c(C2=CC(=O)C(=O)C=N2)nn(S(=O)(=O)[N-]C(=O)N2C(=O)[C@@H](NC(=O)C(NOC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2C)c1=O	ZINC000377841318	562896271	/nfs/dbraw/zinc/89/62/71/562896271.db2.gz	USZNWCYLAKEKBI-OOUUUHKTSA-N	-2	0	712.680	-2.712	1	30		KAEFRL
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