smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003914181	561684448	/nfs/dbraw/zinc/68/44/48/561684448.db2.gz	VSCFBWTYTQPWCJ-IEFPWUBLSA-N	-3	3	620.622	-0.111	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000003932034	560191598	/nfs/dbraw/zinc/19/15/98/560191598.db2.gz	CTFJMTPWQZXWGH-ISIOAQNYSA-N	-2	3	557.604	-0.313	1	30	in-vitro	KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000003932034	560191596	/nfs/dbraw/zinc/19/15/96/560191596.db2.gz	CTFJMTPWQZXWGH-ISIOAQNYSA-N	-2	3	557.604	-0.313	1	30	in-vitro	KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000009164108	561708863	/nfs/dbraw/zinc/70/88/63/561708863.db2.gz	VSCFBWTYTQPWCJ-LHLKQIFPSA-N	-3	3	620.622	-0.111	1	30		KBEFHL
CC(=O)N[C@@H](CS[C@@]12CC[C@]3(O)CC(C)=CC(=O)[C@@]3(O)[C@@]1(O)C(=O)c1cccc([O-])c1C2=O)C(=O)[O-]	ZINC000013369990	560215226	/nfs/dbraw/zinc/21/52/26/560215226.db2.gz	QJBRZZUZDREZIP-AUGCJBFRSA-N	-2	3	519.528	-0.261	1	30	in-vitro	KBEFHL
CC(=O)N[C@@H](CS[C@@]12CC[C@]3(O)CC(C)=CC(=O)[C@]3(O)[C@@]1(O)C(=O)c1cccc([O-])c1C2=O)C(=O)[O-]	ZINC000013369992	560215248	/nfs/dbraw/zinc/21/52/48/560215248.db2.gz	QJBRZZUZDREZIP-LFSOPECJSA-N	-2	3	519.528	-0.261	1	30	in-vitro	KBEFHL
CC(=O)N[C@@H](CS[C@@]12CC[C@@]3(O)CC(C)=CC(=O)[C@@]3(O)[C@@]1(O)C(=O)c1cccc([O-])c1C2=O)C(=O)[O-]	ZINC000013369994	560215223	/nfs/dbraw/zinc/21/52/23/560215223.db2.gz	QJBRZZUZDREZIP-RREWDGISSA-N	-2	3	519.528	-0.261	1	30	in-vitro	KBEFHL
CC(=O)N[C@@H](CS[C@@]12CC[C@@]3(O)CC(C)=CC(=O)[C@]3(O)[C@@]1(O)C(=O)c1cccc([O-])c1C2=O)C(=O)[O-]	ZINC000013369996	560215178	/nfs/dbraw/zinc/21/51/78/560215178.db2.gz	QJBRZZUZDREZIP-SDEOYNHJSA-N	-2	3	519.528	-0.261	1	30	in-vitro	KBEFHL
CC(=O)N([O-])CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CN([O-])C(C)=O)cc3)CS[C@H]12)c1csc(N)n1	ZINC000026175200	561770774	/nfs/dbraw/zinc/77/07/74/561770774.db2.gz	QTLXUMDZPKSRRW-KUINTPDISA-O	-2	3	649.688	-0.852	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026251106	561774102	/nfs/dbraw/zinc/77/41/02/561774102.db2.gz	PMGYHQZBXDZBIS-SDENVEHISA-N	-3	3	544.984	-0.289	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026251113	561774151	/nfs/dbraw/zinc/77/41/51/561774151.db2.gz	PMGYHQZBXDZBIS-HWSUDFHLSA-N	-3	3	544.984	-0.289	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026251119	561774074	/nfs/dbraw/zinc/77/40/74/561774074.db2.gz	PMGYHQZBXDZBIS-TVJBHNTMSA-N	-3	3	544.984	-0.289	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026251126	561774167	/nfs/dbraw/zinc/77/41/67/561774167.db2.gz	PMGYHQZBXDZBIS-LCXAYINFSA-N	-3	3	544.984	-0.289	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@@H]23)cs1	ZINC000026261603	561775649	/nfs/dbraw/zinc/77/56/49/561775649.db2.gz	NRRHNHSPRAUEBS-DLGMRHCFSA-N	-3	3	510.539	-0.943	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@H]23)cs1	ZINC000026261611	561775623	/nfs/dbraw/zinc/77/56/23/561775623.db2.gz	NRRHNHSPRAUEBS-IMVHQACTSA-N	-3	3	510.539	-0.943	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@@H]23)cs1	ZINC000026261618	561775600	/nfs/dbraw/zinc/77/56/00/561775600.db2.gz	NRRHNHSPRAUEBS-ALWPQTGDSA-N	-3	3	510.539	-0.943	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[n-]c(N)n4)CS[C@H]23)cs1	ZINC000026261625	561775579	/nfs/dbraw/zinc/77/55/79/561775579.db2.gz	NRRHNHSPRAUEBS-GORMBCRCSA-N	-3	3	510.539	-0.943	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[n-]c(=O)nc(N)c4N)CS[C@@H]23)c(Cl)s1	ZINC000026262054	561775767	/nfs/dbraw/zinc/77/57/67/561775767.db2.gz	DZGFJFRJJZSJIL-WXQWMMELSA-N	-3	3	606.093	-0.016	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[n-]c(=O)nc(N)c4N)CS[C@@H]23)c(Cl)s1	ZINC000026262061	561775802	/nfs/dbraw/zinc/77/58/02/561775802.db2.gz	DZGFJFRJJZSJIL-ANADGLTBSA-N	-3	3	606.093	-0.016	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[n-]c(=O)nc(N)c4N)CS[C@H]23)c(Cl)s1	ZINC000026262069	561775776	/nfs/dbraw/zinc/77/57/76/561775776.db2.gz	DZGFJFRJJZSJIL-BZGCRIBSSA-N	-3	3	606.093	-0.016	1	30		KBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[n-]c(=O)nc(N)c4N)CS[C@H]23)c(Cl)s1	ZINC000026262076	561775838	/nfs/dbraw/zinc/77/58/38/561775838.db2.gz	DZGFJFRJJZSJIL-ZUNQGIMDSA-N	-3	3	606.093	-0.016	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026578264	561802927	/nfs/dbraw/zinc/80/29/27/561802927.db2.gz	LJXJCDPNLNOWQS-LPGWTGIHSA-N	-3	3	636.621	-0.405	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579418	561804722	/nfs/dbraw/zinc/80/47/22/561804722.db2.gz	JJOKHUIBGSCYBY-UAYUSDQESA-N	-3	3	656.677	-0.563	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579418	561804721	/nfs/dbraw/zinc/80/47/21/561804721.db2.gz	JJOKHUIBGSCYBY-UAYUSDQESA-N	-3	3	656.677	-0.563	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579419	561804711	/nfs/dbraw/zinc/80/47/11/561804711.db2.gz	JJOKHUIBGSCYBY-VHSHMJAOSA-N	-3	3	656.677	-0.563	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579419	561804710	/nfs/dbraw/zinc/80/47/10/561804710.db2.gz	JJOKHUIBGSCYBY-VHSHMJAOSA-N	-3	3	656.677	-0.563	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc([O-])cc(=O)[n-]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215438	561848317	/nfs/dbraw/zinc/84/83/17/561848317.db2.gz	YVDNRIALSFMZGJ-CTOQBFHWSA-N	-4	3	611.640	-0.371	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc([O-])cc(=O)[n-]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215442	561848252	/nfs/dbraw/zinc/84/82/52/561848252.db2.gz	YVDNRIALSFMZGJ-YBBHXOLFSA-N	-4	3	611.640	-0.371	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc([O-])cc(=O)[n-]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215446	561848326	/nfs/dbraw/zinc/84/83/26/561848326.db2.gz	YVDNRIALSFMZGJ-NLZXZNHASA-N	-4	3	611.640	-0.371	1	30		KBEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc([O-])cc(=O)[n-]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215450	561848314	/nfs/dbraw/zinc/84/83/14/561848314.db2.gz	YVDNRIALSFMZGJ-LYIHBQPYSA-N	-4	3	611.640	-0.371	1	30		KBEFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N(C)[O-])NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000027418958	561857384	/nfs/dbraw/zinc/85/73/84/561857384.db2.gz	JXTPEUPEGLHQKL-OVWQWFNUSA-N	-2	3	561.633	-0.649	1	30		KBEFHL
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)CC(C)C	ZINC000027764012	561884348	/nfs/dbraw/zinc/88/43/48/561884348.db2.gz	GPHMHFWYTXDNKG-SUISXLKUSA-N	-2	3	722.837	-0.344	1	30		KBEFHL
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)CC(C)C	ZINC000027764020	561884342	/nfs/dbraw/zinc/88/43/42/561884342.db2.gz	GPHMHFWYTXDNKG-GNUVGTJFSA-N	-2	3	722.837	-0.344	1	30		KBEFHL
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@H]1CC=CCC1	ZINC000027769164	561885079	/nfs/dbraw/zinc/88/50/79/561885079.db2.gz	FRBZJCMGIJTZND-QQRWRABKSA-N	-2	3	746.859	-0.034	1	30		KBEFHL
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@H]1CC=CCC1	ZINC000027769170	561885048	/nfs/dbraw/zinc/88/50/48/561885048.db2.gz	FRBZJCMGIJTZND-XVPLTGSVSA-N	-2	3	746.859	-0.034	1	30		KBEFHL
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@@H]1CC=CCC1	ZINC000027769177	561885015	/nfs/dbraw/zinc/88/50/15/561885015.db2.gz	FRBZJCMGIJTZND-KIWWDBBHSA-N	-2	3	746.859	-0.034	1	30		KBEFHL
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@@H]1CC=CCC1	ZINC000027769184	561885035	/nfs/dbraw/zinc/88/50/35/561885035.db2.gz	FRBZJCMGIJTZND-AVHYDIOYSA-N	-2	3	746.859	-0.034	1	30		KBEFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(=O)N[O-])C(=O)[O-])cc1	ZINC000028713649	561954119	/nfs/dbraw/zinc/95/41/19/561954119.db2.gz	UYVVHTPVCDOQRA-IRXDYDNUSA-N	-2	3	566.579	-0.320	1	30	in-vivo	KBEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821175	561966286	/nfs/dbraw/zinc/96/62/86/561966286.db2.gz	HOGPXNDNSHLGJG-NLVBFDHZSA-N	-2	3	531.522	-0.874	1	30		KBEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](N)Cc3ccccc3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821177	561966300	/nfs/dbraw/zinc/96/63/00/561966300.db2.gz	HOGPXNDNSHLGJG-BLRBQOJWSA-N	-2	3	531.522	-0.874	1	30		KBEFHL
C=C1[C@H](n2ccc([N-]C(=O)OC[C@@H](NC(=O)[C@@H](N)CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821179	561966268	/nfs/dbraw/zinc/96/62/68/561966268.db2.gz	ISBOUVJWZNNSAL-YPOJHYBQSA-N	-2	3	523.543	-0.534	1	30		KBEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H](N)CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821185	561966245	/nfs/dbraw/zinc/96/62/45/561966245.db2.gz	QTLMEOBMPJXSCC-XUCRGGQJSA-N	-2	3	537.570	-0.146	1	30		KBEFHL
C=C1[C@H](n2ccc([N-]C(=O)OC[C@](C)(NC(=O)[C@@H](N)CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821219	561966403	/nfs/dbraw/zinc/96/64/03/561966403.db2.gz	HVWCAHCBKCUQIQ-SKARRKBJSA-N	-2	3	537.570	-0.144	1	30		KBEFHL
C=C1[C@H](n2ccc([N-]C(=O)OC[C@@](C)(NC(=O)[C@@H](N)CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821220	561966433	/nfs/dbraw/zinc/96/64/33/561966433.db2.gz	HVWCAHCBKCUQIQ-NISSAYFKSA-N	-2	3	537.570	-0.144	1	30		KBEFHL
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5c([nH]c(=O)[n-]c5=O)s4)CC[C@H]23)cs1	ZINC000029571533	562035674	/nfs/dbraw/zinc/03/56/74/562035674.db2.gz	WDHYAPGJYFHUGM-UOJDVELQSA-N	-2	3	596.604	-0.020	1	30		KBEFHL
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CC2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000040379027	562073252	/nfs/dbraw/zinc/07/32/52/562073252.db2.gz	MKUIZSJYRAYXLR-KHTYJDQRSA-N	-2	3	506.497	-0.008	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000040741392	562079214	/nfs/dbraw/zinc/07/92/14/562079214.db2.gz	VFQAETIAQPBJDZ-ARJQZOJPSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000040741392	562079212	/nfs/dbraw/zinc/07/92/12/562079212.db2.gz	VFQAETIAQPBJDZ-ARJQZOJPSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000040741393	562079195	/nfs/dbraw/zinc/07/91/95/562079195.db2.gz	VFQAETIAQPBJDZ-VWRDRILKSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000040741393	562079194	/nfs/dbraw/zinc/07/91/94/562079194.db2.gz	VFQAETIAQPBJDZ-VWRDRILKSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000040741394	562079255	/nfs/dbraw/zinc/07/92/55/562079255.db2.gz	VFQAETIAQPBJDZ-GZTMYYQGSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000040741394	562079253	/nfs/dbraw/zinc/07/92/53/562079253.db2.gz	VFQAETIAQPBJDZ-GZTMYYQGSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000040741395	562079237	/nfs/dbraw/zinc/07/92/37/562079237.db2.gz	VFQAETIAQPBJDZ-LFJDSDLTSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000040741395	562079236	/nfs/dbraw/zinc/07/92/36/562079236.db2.gz	VFQAETIAQPBJDZ-LFJDSDLTSA-N	-2	3	544.561	-0.848	1	30		KBEFHL
N#[N+][N-]c1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)c3ccccc3[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000040834732	562080022	/nfs/dbraw/zinc/08/00/22/562080022.db2.gz	DWDARADGXFGSJZ-UBEDBUPSSA-N	-2	3	507.445	-0.634	1	30		KBEFHL
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040981172	562087516	/nfs/dbraw/zinc/08/75/16/562087516.db2.gz	NHBVAQNNKSSDJZ-UBEDBUPSSA-N	-2	3	507.445	-0.634	1	30		KBEFHL
[NH3+][C@@H](CCC(=O)N[C@@H](CCN([O-])C(=O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000043071275	562645583	/nfs/dbraw/zinc/64/55/83/562645583.db2.gz	RNLVVMWKPTVNKD-STQMWFEESA-N	-2	3	503.306	-0.452	1	30		KBEFHL
CCCCCCCC[N@@H+](CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043409176	562648267	/nfs/dbraw/zinc/64/82/67/562648267.db2.gz	IYLSLQVYJFYPCO-UHFFFAOYSA-N	-4	3	548.634	-0.022	1	30		KBEFHL
CCCCCCCC[N@H+](CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043409176	562648266	/nfs/dbraw/zinc/64/82/66/562648266.db2.gz	IYLSLQVYJFYPCO-UHFFFAOYSA-N	-4	3	548.634	-0.022	1	30		KBEFHL
CCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044281330	562653119	/nfs/dbraw/zinc/65/31/19/562653119.db2.gz	KFZKSTNHOKKOFU-UVLLPENVSA-N	-2	3	589.591	-0.077	1	30		KBEFHL
Nc1nc(-n2cc(C3CC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000044307150	562653957	/nfs/dbraw/zinc/65/39/57/562653957.db2.gz	KOQYVQNBKJVDPM-VGKBRBPRSA-N	-2	3	573.548	-0.542	1	30		KBEFHL
CC(C)(C)c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044350947	562654444	/nfs/dbraw/zinc/65/44/44/562654444.db2.gz	PANKGFNUGHGKED-TXRZWFJJSA-N	-2	3	589.591	-0.122	1	30		KBEFHL
CC(C)Cc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044360370	562655602	/nfs/dbraw/zinc/65/56/02/562655602.db2.gz	DAGLKXMCVYLQKP-UVLLPENVSA-N	-2	3	589.591	-0.221	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCNc2ccc(S(=O)(=O)N=C(N)N)cc2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000049791998	562684290	/nfs/dbraw/zinc/68/42/90/562684290.db2.gz	OHCFTRSICPMCLD-JGDIJCOHSA-N	-2	3	670.701	-0.552	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCNc2ccc(S(=O)(=O)N=C(N)N)cc2)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000049791998	562684289	/nfs/dbraw/zinc/68/42/89/562684289.db2.gz	OHCFTRSICPMCLD-JGDIJCOHSA-N	-2	3	670.701	-0.552	1	30		KBEFHL
CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(=O)[nH]c21	ZINC000049952346	562695775	/nfs/dbraw/zinc/69/57/75/562695775.db2.gz	CGEQXXFEAZISGG-VCGCWGDSSA-N	-3	3	716.711	-0.794	1	30		KBEFHL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000053244066	562696861	/nfs/dbraw/zinc/69/68/61/562696861.db2.gz	FOYYRNQEXAHZFL-UBEDBUPSSA-N	-2	3	545.328	-0.238	1	30		KBEFHL
Nc1nc(-n2cc(-c3ccc(O)cc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000058512426	562698444	/nfs/dbraw/zinc/69/84/44/562698444.db2.gz	PQWRZBDIAOCWNP-AGFSROSKSA-N	-2	3	625.580	-0.047	1	30		KBEFHL
Nc1ccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5[O-])[C@@H](O)[C@H]4O)c(N)n3)nn2)cc1	ZINC000058538092	562698780	/nfs/dbraw/zinc/69/87/80/562698780.db2.gz	NDIZRKXYYOEKOU-AGFSROSKSA-N	-2	3	624.596	-0.171	1	30		KBEFHL
Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000058568766	562699518	/nfs/dbraw/zinc/69/95/18/562699518.db2.gz	KHCHDONDNUNTHQ-AGFSROSKSA-N	-2	3	625.580	-0.047	1	30		KBEFHL
Nc1ccccc1-c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058576276	562699695	/nfs/dbraw/zinc/69/96/95/562699695.db2.gz	BILNDUOMNMUMMS-AGFSROSKSA-N	-2	3	624.596	-0.171	1	30		KBEFHL
Nc1cccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5[O-])[C@@H](O)[C@H]4O)c(N)n3)nn2)c1	ZINC000058576342	562699666	/nfs/dbraw/zinc/69/96/66/562699666.db2.gz	VFTAFDKAWYIJBU-AGFSROSKSA-N	-2	3	624.596	-0.171	1	30		KBEFHL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C[N-]S(=O)(=O)c4ccc(C#N)cc4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084603255	562744146	/nfs/dbraw/zinc/74/41/46/562744146.db2.gz	FAOCBYDCDYQRNQ-SQMSLWMLSA-N	-2	3	696.642	-0.917	1	30		KBEFHL
NC(=O)c1oc2cc(O[C@@H]3O[C@@]4(C(=O)[O-])C=CC(=O)[C@@](O)([C@H]3O)[C@@H]4O)ccc2c(=O)c1-c1ccc([O-])cc1	ZINC000085491285	560075302	/nfs/dbraw/zinc/07/53/02/560075302.db2.gz	BFULZWXQGPXREN-ACEWJKICSA-N	-2	3	525.422	-0.585	1	30	biogenic,in-vitro	KBEFHL
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@@](O)(C=O)[C@H]3O)ccc2c(=O)c1-c1ccc([O-])cc1	ZINC000085491384	291640769	/nfs/dbraw/zinc/64/07/69/291640769.db2.gz	MKOLHSYLNKOLOS-NCIMPECQSA-N	-2	3	501.400	-0.895	1	30	biogenic,in-vitro	KBEFHL
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](Oc3cc4c(cc3[O-])C[C@@H](C(=O)[O-])[N+]4=CC=C3C=C(C(=O)[O-])N[C@H](C(=O)[O-])C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	ZINC000085507413	291630567	/nfs/dbraw/zinc/63/05/67/291630567.db2.gz	PZVSGHKONASTEC-WPUZBZJCSA-O	-3	3	727.652	-0.385	1	30	biogenic,in-vitro	KBEFHL
CC(C)[C@@H]1OC(=O)[C@@H](C)N([O-])C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N([O-])C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@@](C)(O)CCCc1ccccc1	ZINC000095546411	562758456	/nfs/dbraw/zinc/75/84/56/562758456.db2.gz	QAEGJKUKPVAHJK-GOJBKEDNSA-N	-2	3	774.873	-0.854	1	30		KBEFHL
CC(C)[C@@H]1OC(=O)[C@@H](C)N([O-])C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N([O-])C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@](C)(O)CCCc1ccccc1	ZINC000095608056	562783347	/nfs/dbraw/zinc/78/33/47/562783347.db2.gz	QAEGJKUKPVAHJK-CMCZFLDKSA-N	-2	3	774.873	-0.854	1	30		KBEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O[C@H]4O[C@@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000095911776	565180304	/nfs/dbraw/zinc/18/03/04/565180304.db2.gz	DZZRFXSVXQHJLV-ZUPMQAJLSA-O	-3	3	697.626	-0.394	1	30	biogenic,in-vitro	KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@H]3[C@H](O)[C@@H]12	ZINC000100754321	562807607	/nfs/dbraw/zinc/80/76/07/562807607.db2.gz	FHHSWCLOBHNGIS-KNDILIAISA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@H]3[C@H](O)[C@@H]12	ZINC000100754321	562807606	/nfs/dbraw/zinc/80/76/06/562807606.db2.gz	FHHSWCLOBHNGIS-KNDILIAISA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@H]3[C@H](O)[C@H]12	ZINC000100754325	562807580	/nfs/dbraw/zinc/80/75/80/562807580.db2.gz	FHHSWCLOBHNGIS-GGCXFMPSSA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@H]3[C@H](O)[C@H]12	ZINC000100754325	562807579	/nfs/dbraw/zinc/80/75/79/562807579.db2.gz	FHHSWCLOBHNGIS-GGCXFMPSSA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@@H]3[C@H](O)[C@@H]12	ZINC000100754333	562807603	/nfs/dbraw/zinc/80/76/03/562807603.db2.gz	FHHSWCLOBHNGIS-POBQCJJQSA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@@H]3[C@H](O)[C@@H]12	ZINC000100754333	562807602	/nfs/dbraw/zinc/80/76/02/562807602.db2.gz	FHHSWCLOBHNGIS-POBQCJJQSA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@@H]3[C@H](O)[C@H]12	ZINC000100754338	562807614	/nfs/dbraw/zinc/80/76/14/562807614.db2.gz	FHHSWCLOBHNGIS-YBCKHNMSSA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@@H]3[C@H](O)[C@H]12	ZINC000100754338	562807613	/nfs/dbraw/zinc/80/76/13/562807613.db2.gz	FHHSWCLOBHNGIS-YBCKHNMSSA-N	-3	3	548.570	-0.316	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@@H]12	ZINC000100754362	562807568	/nfs/dbraw/zinc/80/75/68/562807568.db2.gz	CEMSZJLOIYPYGF-UNYFSSILSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@@H]12	ZINC000100754362	562807567	/nfs/dbraw/zinc/80/75/67/562807567.db2.gz	CEMSZJLOIYPYGF-UNYFSSILSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@H]12	ZINC000100754365	562807599	/nfs/dbraw/zinc/80/75/99/562807599.db2.gz	CEMSZJLOIYPYGF-UGTLXUGVSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@H]12	ZINC000100754365	562807598	/nfs/dbraw/zinc/80/75/98/562807598.db2.gz	CEMSZJLOIYPYGF-UGTLXUGVSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754369	562807591	/nfs/dbraw/zinc/80/75/91/562807591.db2.gz	CEMSZJLOIYPYGF-XKZJRHFXSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754369	562807590	/nfs/dbraw/zinc/80/75/90/562807590.db2.gz	CEMSZJLOIYPYGF-XKZJRHFXSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@H]12	ZINC000100754373	562807646	/nfs/dbraw/zinc/80/76/46/562807646.db2.gz	CEMSZJLOIYPYGF-KVQNNLNTSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@H]12	ZINC000100754373	562807645	/nfs/dbraw/zinc/80/76/45/562807645.db2.gz	CEMSZJLOIYPYGF-KVQNNLNTSA-N	-2	3	520.560	-0.799	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788525	562807906	/nfs/dbraw/zinc/80/79/06/562807906.db2.gz	NYNAZLRSVKFCGN-ZJCNWGJPSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788525	562807905	/nfs/dbraw/zinc/80/79/05/562807905.db2.gz	NYNAZLRSVKFCGN-ZJCNWGJPSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788527	562807932	/nfs/dbraw/zinc/80/79/32/562807932.db2.gz	NYNAZLRSVKFCGN-PDDXMOBTSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788527	562807931	/nfs/dbraw/zinc/80/79/31/562807931.db2.gz	NYNAZLRSVKFCGN-PDDXMOBTSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788528	562807950	/nfs/dbraw/zinc/80/79/50/562807950.db2.gz	NYNAZLRSVKFCGN-ACEWQDKFSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788528	562807949	/nfs/dbraw/zinc/80/79/49/562807949.db2.gz	NYNAZLRSVKFCGN-ACEWQDKFSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788530	562807936	/nfs/dbraw/zinc/80/79/36/562807936.db2.gz	NYNAZLRSVKFCGN-QFBSOPCBSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788530	562807935	/nfs/dbraw/zinc/80/79/35/562807935.db2.gz	NYNAZLRSVKFCGN-QFBSOPCBSA-N	-2	3	569.615	-0.326	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000100789160	562807997	/nfs/dbraw/zinc/80/79/97/562807997.db2.gz	JTNZRCFNDUJNID-ISIOAQNYSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000100789160	562807996	/nfs/dbraw/zinc/80/79/96/562807996.db2.gz	JTNZRCFNDUJNID-ISIOAQNYSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@@H]1C2	ZINC000100789163	562807962	/nfs/dbraw/zinc/80/79/62/562807962.db2.gz	JTNZRCFNDUJNID-SSIBWCELSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1C2	ZINC000100789163	562807961	/nfs/dbraw/zinc/80/79/61/562807961.db2.gz	JTNZRCFNDUJNID-SSIBWCELSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@H]1C2	ZINC000100789164	562807974	/nfs/dbraw/zinc/80/79/74/562807974.db2.gz	JTNZRCFNDUJNID-JFLYLJPZSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@H]1C2	ZINC000100789164	562807973	/nfs/dbraw/zinc/80/79/73/562807973.db2.gz	JTNZRCFNDUJNID-JFLYLJPZSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000100789166	562807968	/nfs/dbraw/zinc/80/79/68/562807968.db2.gz	JTNZRCFNDUJNID-WXJIZGHZSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000100789166	562807967	/nfs/dbraw/zinc/80/79/67/562807967.db2.gz	JTNZRCFNDUJNID-WXJIZGHZSA-N	-2	3	557.604	-0.313	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789366	562807978	/nfs/dbraw/zinc/80/79/78/562807978.db2.gz	NFNYRDKNQFFOJC-AXFQPOKPSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789366	562807977	/nfs/dbraw/zinc/80/79/77/562807977.db2.gz	NFNYRDKNQFFOJC-AXFQPOKPSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789368	562807982	/nfs/dbraw/zinc/80/79/82/562807982.db2.gz	NFNYRDKNQFFOJC-UAGKTBOXSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789368	562807981	/nfs/dbraw/zinc/80/79/81/562807981.db2.gz	NFNYRDKNQFFOJC-UAGKTBOXSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789369	562807988	/nfs/dbraw/zinc/80/79/88/562807988.db2.gz	NFNYRDKNQFFOJC-OKYWTRNGSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789369	562807987	/nfs/dbraw/zinc/80/79/87/562807987.db2.gz	NFNYRDKNQFFOJC-OKYWTRNGSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789371	562807955	/nfs/dbraw/zinc/80/79/55/562807955.db2.gz	NFNYRDKNQFFOJC-WOTXACPJSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789371	562807954	/nfs/dbraw/zinc/80/79/54/562807954.db2.gz	NFNYRDKNQFFOJC-WOTXACPJSA-N	-2	3	599.641	-0.699	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805945	562808007	/nfs/dbraw/zinc/80/80/07/562808007.db2.gz	MPMSQAABFUIUGI-ATCFJUMDSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805945	562808006	/nfs/dbraw/zinc/80/80/06/562808006.db2.gz	MPMSQAABFUIUGI-ATCFJUMDSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805947	562808027	/nfs/dbraw/zinc/80/80/27/562808027.db2.gz	MPMSQAABFUIUGI-HUWPXAQCSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805947	562808026	/nfs/dbraw/zinc/80/80/26/562808026.db2.gz	MPMSQAABFUIUGI-HUWPXAQCSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805948	562808013	/nfs/dbraw/zinc/80/80/13/562808013.db2.gz	MPMSQAABFUIUGI-VPHBYSGQSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805948	562808012	/nfs/dbraw/zinc/80/80/12/562808012.db2.gz	MPMSQAABFUIUGI-VPHBYSGQSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805950	562808051	/nfs/dbraw/zinc/80/80/51/562808051.db2.gz	MPMSQAABFUIUGI-ITMRBWJXSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805950	562808050	/nfs/dbraw/zinc/80/80/50/562808050.db2.gz	MPMSQAABFUIUGI-ITMRBWJXSA-N	-2	3	500.508	-0.402	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472516	562810888	/nfs/dbraw/zinc/81/08/88/562810888.db2.gz	CKMWEPUUHZPWCQ-AGUQABAASA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472516	562810887	/nfs/dbraw/zinc/81/08/87/562810887.db2.gz	CKMWEPUUHZPWCQ-AGUQABAASA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472520	562810931	/nfs/dbraw/zinc/81/09/31/562810931.db2.gz	CKMWEPUUHZPWCQ-SIOUMGEZSA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472520	562810930	/nfs/dbraw/zinc/81/09/30/562810930.db2.gz	CKMWEPUUHZPWCQ-SIOUMGEZSA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472522	562810905	/nfs/dbraw/zinc/81/09/05/562810905.db2.gz	CKMWEPUUHZPWCQ-PYTLKIAHSA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472522	562810904	/nfs/dbraw/zinc/81/09/04/562810904.db2.gz	CKMWEPUUHZPWCQ-PYTLKIAHSA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472525	562810935	/nfs/dbraw/zinc/81/09/35/562810935.db2.gz	CKMWEPUUHZPWCQ-GMKQTANNSA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472525	562810934	/nfs/dbraw/zinc/81/09/34/562810934.db2.gz	CKMWEPUUHZPWCQ-GMKQTANNSA-N	-2	3	572.615	-0.067	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@@H]1C2	ZINC000101476297	562810901	/nfs/dbraw/zinc/81/09/01/562810901.db2.gz	RORBMXPCOWZERZ-GSFHAFSHSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1C2	ZINC000101476297	562810900	/nfs/dbraw/zinc/81/09/00/562810900.db2.gz	RORBMXPCOWZERZ-GSFHAFSHSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000101476299	562810927	/nfs/dbraw/zinc/81/09/27/562810927.db2.gz	RORBMXPCOWZERZ-FNIINHEVSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000101476299	562810926	/nfs/dbraw/zinc/81/09/26/562810926.db2.gz	RORBMXPCOWZERZ-FNIINHEVSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000101476302	562810919	/nfs/dbraw/zinc/81/09/19/562810919.db2.gz	RORBMXPCOWZERZ-LTIXMIGUSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000101476302	562810918	/nfs/dbraw/zinc/81/09/18/562810918.db2.gz	RORBMXPCOWZERZ-LTIXMIGUSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@H]1C2	ZINC000101476304	562810940	/nfs/dbraw/zinc/81/09/40/562810940.db2.gz	RORBMXPCOWZERZ-OXLSRCBUSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@H]1C2	ZINC000101476304	562810939	/nfs/dbraw/zinc/81/09/39/562810939.db2.gz	RORBMXPCOWZERZ-OXLSRCBUSA-N	-2	3	514.535	-0.012	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185841	562812857	/nfs/dbraw/zinc/81/28/57/562812857.db2.gz	BWEFLEHTYCJLDQ-ZJCNWGJPSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185841	562812856	/nfs/dbraw/zinc/81/28/56/562812856.db2.gz	BWEFLEHTYCJLDQ-ZJCNWGJPSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185846	562812867	/nfs/dbraw/zinc/81/28/67/562812867.db2.gz	BWEFLEHTYCJLDQ-PDDXMOBTSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185846	562812866	/nfs/dbraw/zinc/81/28/66/562812866.db2.gz	BWEFLEHTYCJLDQ-PDDXMOBTSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185854	562812882	/nfs/dbraw/zinc/81/28/82/562812882.db2.gz	BWEFLEHTYCJLDQ-ACEWQDKFSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185854	562812881	/nfs/dbraw/zinc/81/28/81/562812881.db2.gz	BWEFLEHTYCJLDQ-ACEWQDKFSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185861	562812904	/nfs/dbraw/zinc/81/29/04/562812904.db2.gz	BWEFLEHTYCJLDQ-QFBSOPCBSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185861	562812903	/nfs/dbraw/zinc/81/29/03/562812903.db2.gz	BWEFLEHTYCJLDQ-QFBSOPCBSA-N	-2	3	580.598	-0.135	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000102295324	562813153	/nfs/dbraw/zinc/81/31/53/562813153.db2.gz	MDPSAYWTDMCVDN-PYTLKIAHSA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000102295324	562813152	/nfs/dbraw/zinc/81/31/52/562813152.db2.gz	MDPSAYWTDMCVDN-PYTLKIAHSA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000102295327	562813139	/nfs/dbraw/zinc/81/31/39/562813139.db2.gz	MDPSAYWTDMCVDN-GMKQTANNSA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000102295327	562813138	/nfs/dbraw/zinc/81/31/38/562813138.db2.gz	MDPSAYWTDMCVDN-GMKQTANNSA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000102295332	562813144	/nfs/dbraw/zinc/81/31/44/562813144.db2.gz	MDPSAYWTDMCVDN-AGUQABAASA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000102295332	562813143	/nfs/dbraw/zinc/81/31/43/562813143.db2.gz	MDPSAYWTDMCVDN-AGUQABAASA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000102295337	562813163	/nfs/dbraw/zinc/81/31/63/562813163.db2.gz	MDPSAYWTDMCVDN-SIOUMGEZSA-N	-2	3	570.599	-0.313	1	30		KBEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000102295337	562813162	/nfs/dbraw/zinc/81/31/62/562813162.db2.gz	MDPSAYWTDMCVDN-SIOUMGEZSA-N	-2	3	570.599	-0.313	1	30		KBEFHL
CC(=O)c1c2c(c([O-])c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000169324485	562857361	/nfs/dbraw/zinc/85/73/61/562857361.db2.gz	IBLCUDRYRQBNJI-YCOLIGMUSA-N	-2	3	506.460	-0.400	1	30		KBEFHL
CC(=O)c1c2c(c([O-])c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000169324485	562857360	/nfs/dbraw/zinc/85/73/60/562857360.db2.gz	IBLCUDRYRQBNJI-YCOLIGMUSA-N	-2	3	506.460	-0.400	1	30		KBEFHL
CC(=O)c1c2c(c([O-])c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000169324488	562857404	/nfs/dbraw/zinc/85/74/04/562857404.db2.gz	IBLCUDRYRQBNJI-UBFIVPKYSA-N	-2	3	506.460	-0.400	1	30		KBEFHL
CC(=O)c1c2c(c([O-])c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000169324488	562857403	/nfs/dbraw/zinc/85/74/03/562857403.db2.gz	IBLCUDRYRQBNJI-UBFIVPKYSA-N	-2	3	506.460	-0.400	1	30		KBEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000299859885	562892802	/nfs/dbraw/zinc/89/28/02/562892802.db2.gz	ILZINEOZGDRUFH-HNNXBMFYSA-N	-2	3	541.525	-0.315	1	30		KBEFHL
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)n1	ZINC000095548003	562759063	/nfs/dbraw/zinc/75/90/63/562759063.db2.gz	IYHIWXOXDZSAEO-SVBPBHIXSA-N	-2	3	824.901	-0.997	3	30		KBEFHL