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	561684446	/nfs/dbraw/zinc/68/44/46/561684446.db2.gz	VSCFBWTYTQPWCJ-IEFPWUBLSA-N	-2	0	620.622	-0.111	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(C5CC5)C4=O)CS[C@H]23)cs1	ZINC000003929890	561687235	/nfs/dbraw/zinc/68/72/35/561687235.db2.gz	QLIAQMQOQPGPPZ-HSHAIMQYSA-N	-2	0	504.550	-0.037	1	30		KBEFRL
C=CCN1CC/C(=C\C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4csc(N)n4)[C@H]3SC2)C1=O	ZINC000003929896	561687272	/nfs/dbraw/zinc/68/72/72/561687272.db2.gz	OUKXRZQVPOXHGJ-DYLWKRCFSA-N	-2	0	504.550	-0.013	1	30		KBEFRL
C#CCN1CC/C(=C\C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4csc(N)n4)[C@H]3SC2)C1=O	ZINC000003929898	561687274	/nfs/dbraw/zinc/68/72/74/561687274.db2.gz	RRZPSGPWCPFGGI-DYLWKRCFSA-N	-2	0	502.534	-0.566	1	30		KBEFRL
N#Cc1ccc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)c2c1	ZINC000003989113	561693164	/nfs/dbraw/zinc/69/31/64/561693164.db2.gz	ITTQCWBIABCPEL-RGCMKSIDSA-N	-4	0	542.223	-0.164	1	30		KBEFRL
C/C=C/C(=O)SCCNC(=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-]	ZINC000008551256	561705684	/nfs/dbraw/zinc/70/56/84/561705684.db2.gz	KFWWCMJSYSSPSK-LBGMNVRUSA-N	-4	0	835.616	-0.759	1	30	endogenous,in-man	KBEFRL
CC(C)=CC(=O)SCCNC(=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-]	ZINC000008551512	574412879	/nfs/dbraw/zinc/41/28/79/574412879.db2.gz	BXIPALATIYNHJN-IJASIZKZSA-N	-4	0	849.643	-0.369	1	30	endogenous,in-man	KBEFRL
C/C=C(\C)C(=O)SCCNC(=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-]	ZINC000008551530	574412873	/nfs/dbraw/zinc/41/28/73/574412873.db2.gz	PMWATMXOQQZNBX-NNQRUCNBSA-N	-4	0	849.643	-0.369	1	30	endogenous,in-man	KBEFRL
C=C(C)C(=O)SCCNC(=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-]	ZINC000008551567	574412900	/nfs/dbraw/zinc/41/29/00/574412900.db2.gz	NPALUEYCDZWBOV-GBQLLMJQSA-N	-4	0	835.616	-0.759	1	30	endogenous,in-man	KBEFRL
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	561708861	/nfs/dbraw/zinc/70/88/61/561708861.db2.gz	VSCFBWTYTQPWCJ-LHLKQIFPSA-N	-2	0	620.622	-0.111	1	30		KBEFRL
CS(=O)(=O)[N-]C(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)[O-])cn2)c1	ZINC000013491978	561716301	/nfs/dbraw/zinc/71/63/01/561716301.db2.gz	XJBQVBPGIOOPMP-HNNXBMFYSA-N	-2	0	512.522	-0.979	1	30		KBEFRL
CC(=O)[N-]S(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)[O-])cn2)c1	ZINC000013491979	561716264	/nfs/dbraw/zinc/71/62/64/561716264.db2.gz	WJYVXARRCUTRBW-HNNXBMFYSA-N	-2	0	512.522	-0.843	1	30		KBEFRL
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000013642583	561722122	/nfs/dbraw/zinc/72/21/22/561722122.db2.gz	ZJPPQZWXGCJYRT-RVXWVPLUSA-N	-3	0	507.333	-0.204	1	30		KBEFRL
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000014286151	561739148	/nfs/dbraw/zinc/73/91/48/561739148.db2.gz	NXIKXJZBGOBXID-AWEZNQCLSA-N	-2	0	528.533	-0.368	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026251106	561774099	/nfs/dbraw/zinc/77/40/99/561774099.db2.gz	PMGYHQZBXDZBIS-SDENVEHISA-N	-2	0	544.984	-0.289	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026251113	561774148	/nfs/dbraw/zinc/77/41/48/561774148.db2.gz	PMGYHQZBXDZBIS-HWSUDFHLSA-N	-2	0	544.984	-0.289	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026251119	561774069	/nfs/dbraw/zinc/77/40/69/561774069.db2.gz	PMGYHQZBXDZBIS-TVJBHNTMSA-N	-2	0	544.984	-0.289	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026251126	561774164	/nfs/dbraw/zinc/77/41/64/561774164.db2.gz	PMGYHQZBXDZBIS-LCXAYINFSA-N	-2	0	544.984	-0.289	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026254457	561774739	/nfs/dbraw/zinc/77/47/39/561774739.db2.gz	BTFVJCWCZKMABO-NFRZWROJSA-N	-2	0	544.000	0.000	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026254464	561774669	/nfs/dbraw/zinc/77/46/69/561774669.db2.gz	BTFVJCWCZKMABO-MRPZLCRDSA-N	-2	0	544.000	0.000	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026254472	561774711	/nfs/dbraw/zinc/77/47/11/561774711.db2.gz	BTFVJCWCZKMABO-UHFIOWSQSA-N	-2	0	544.000	0.000	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026254479	561774717	/nfs/dbraw/zinc/77/47/17/561774717.db2.gz	BTFVJCWCZKMABO-IWBJZEOTSA-N	-2	0	544.000	0.000	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)cs1	ZINC000026261603	561775645	/nfs/dbraw/zinc/77/56/45/561775645.db2.gz	NRRHNHSPRAUEBS-DLGMRHCFSA-N	-2	0	510.539	-0.943	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)cs1	ZINC000026261611	561775620	/nfs/dbraw/zinc/77/56/20/561775620.db2.gz	NRRHNHSPRAUEBS-IMVHQACTSA-N	-2	0	510.539	-0.943	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)cs1	ZINC000026261618	561775597	/nfs/dbraw/zinc/77/55/97/561775597.db2.gz	NRRHNHSPRAUEBS-ALWPQTGDSA-N	-2	0	510.539	-0.943	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)cs1	ZINC000026261625	561775576	/nfs/dbraw/zinc/77/55/76/561775576.db2.gz	NRRHNHSPRAUEBS-GORMBCRCSA-N	-2	0	510.539	-0.943	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@@H]23)c(Cl)s1	ZINC000026262054	561775763	/nfs/dbraw/zinc/77/57/63/561775763.db2.gz	DZGFJFRJJZSJIL-WXQWMMELSA-N	-2	0	606.093	-0.016	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@@H]23)c(Cl)s1	ZINC000026262061	561775798	/nfs/dbraw/zinc/77/57/98/561775798.db2.gz	DZGFJFRJJZSJIL-ANADGLTBSA-N	-2	0	606.093	-0.016	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@H]23)c(Cl)s1	ZINC000026262069	561775773	/nfs/dbraw/zinc/77/57/73/561775773.db2.gz	DZGFJFRJJZSJIL-BZGCRIBSSA-N	-2	0	606.093	-0.016	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@H]23)c(Cl)s1	ZINC000026262076	561775834	/nfs/dbraw/zinc/77/58/34/561775834.db2.gz	DZGFJFRJJZSJIL-ZUNQGIMDSA-N	-2	0	606.093	-0.016	1	30		KBEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026264876	561776083	/nfs/dbraw/zinc/77/60/83/561776083.db2.gz	RUIMBWGGEYKRPS-YEPPMKJMSA-N	-3	0	538.502	-0.296	1	30		KBEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026264884	561776196	/nfs/dbraw/zinc/77/61/96/561776196.db2.gz	RUIMBWGGEYKRPS-VHBAERDXSA-N	-3	0	538.502	-0.296	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@@H]23)cs1	ZINC000026266823	561776358	/nfs/dbraw/zinc/77/63/58/561776358.db2.gz	BDTGVDOBXGZBKD-LXCVBCEOSA-N	-2	0	509.555	-0.654	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@H]23)cs1	ZINC000026266831	561776371	/nfs/dbraw/zinc/77/63/71/561776371.db2.gz	BDTGVDOBXGZBKD-ZYJPBGQPSA-N	-2	0	509.555	-0.654	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@@H]23)cs1	ZINC000026266838	561776318	/nfs/dbraw/zinc/77/63/18/561776318.db2.gz	BDTGVDOBXGZBKD-CUHMSSRDSA-N	-2	0	509.555	-0.654	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@H]23)cs1	ZINC000026266843	561776568	/nfs/dbraw/zinc/77/65/68/561776568.db2.gz	BDTGVDOBXGZBKD-PFTVDVJESA-N	-2	0	509.555	-0.654	1	30		KBEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)OC)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026508155	561796979	/nfs/dbraw/zinc/79/69/79/561796979.db2.gz	SVCHDMWNEHYJOZ-HJCGNFHPSA-N	-2	0	552.529	-0.208	1	30		KBEFRL
C=C(CC[C@]12O[C@](C(=O)OC)([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026575425	561799130	/nfs/dbraw/zinc/79/91/30/561799130.db2.gz	FWIQPIOSUVGMRY-HJCGNFHPSA-N	-2	0	552.529	-0.208	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[nH]c4cc(=O)c(=O)cc-4[nH]3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577882	561802531	/nfs/dbraw/zinc/80/25/31/561802531.db2.gz	LUXMVYRTRBXDGL-BZEPDPMESA-N	-2	0	672.658	-0.168	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[nH]c4cc(=O)c(=O)cc-4[nH]3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577883	561802440	/nfs/dbraw/zinc/80/24/40/561802440.db2.gz	LUXMVYRTRBXDGL-GFMBEEIDSA-N	-2	0	672.658	-0.168	1	30		KBEFRL
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	561802925	/nfs/dbraw/zinc/80/29/25/561802925.db2.gz	LJXJCDPNLNOWQS-LPGWTGIHSA-N	-2	0	636.621	-0.405	1	30		KBEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC)[C@H](C)Cc1ccccc1	ZINC000026578699	561803664	/nfs/dbraw/zinc/80/36/64/561803664.db2.gz	PLTNSSBYLIUBJR-DGXCGLNLSA-N	-3	0	510.492	-0.213	1	30		KBEFRL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1	ZINC000026579089	561804248	/nfs/dbraw/zinc/80/42/48/561804248.db2.gz	HFWKFZQYAFIJLP-LECZYUNPSA-N	-2	0	587.596	-0.083	1	30		KBEFRL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1	ZINC000026579254	561804356	/nfs/dbraw/zinc/80/43/56/561804356.db2.gz	BOJBHXNOUXYTQS-RMGJBEEFSA-N	-2	0	607.583	-0.046	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc4ccc(O)c(O)c4oc3=O)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579288	561804452	/nfs/dbraw/zinc/80/44/52/561804452.db2.gz	MGBVWAPICUGZND-FZYHFMHZSA-N	-2	0	688.653	-0.005	1	30		KBEFRL
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	561804720	/nfs/dbraw/zinc/80/47/20/561804720.db2.gz	JJOKHUIBGSCYBY-UAYUSDQESA-N	-2	0	656.677	-0.563	1	30		KBEFRL
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	561804709	/nfs/dbraw/zinc/80/47/09/561804709.db2.gz	JJOKHUIBGSCYBY-VHSHMJAOSA-N	-2	0	656.677	-0.563	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579779	561805191	/nfs/dbraw/zinc/80/51/91/561805191.db2.gz	XJGLINHMWGHFLG-XUJDNNRQSA-N	-3	0	645.632	-0.239	1	30		KBEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](NC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026638832	561806308	/nfs/dbraw/zinc/80/63/08/561806308.db2.gz	ZJKXMSBBNMDSIG-UBAHACBWSA-N	-3	0	537.518	-0.723	1	30		KBEFRL
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Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4n[nH]c(=O)c([O-])n4)CC[C@H]23)cs1	ZINC000029571926	562035849	/nfs/dbraw/zinc/03/58/49/562035849.db2.gz	LRRLITOPDNSCLO-MPCNEMLTSA-N	-2	0	540.515	-0.410	1	30		KBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4/CCN(C5CC5)C4=O)CS[C@H]23)cs1	ZINC000038993774	562072670	/nfs/dbraw/zinc/07/26/70/562072670.db2.gz	QLIAQMQOQPGPPZ-ICSSXEBQSA-N	-2	0	504.550	-0.037	1	30		KBEFRL
C=C1[C@@H](n2cnc3c2nc(N)[nH]c3=O)C[C@H](O)[C@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000040915440	562083901	/nfs/dbraw/zinc/08/39/01/562083901.db2.gz	ZTWBIZVVFNIRSF-HAFWLYHUSA-N	-4	0	503.194	-0.724	1	30		KBEFRL
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000043273791	562647248	/nfs/dbraw/zinc/64/72/48/562647248.db2.gz	ATWRKQXADPXBQD-HNNXBMFYSA-N	-2	0	528.533	-0.368	1	30		KBEFRL
CCCCCCCC[N@H+](CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043409176	562648262	/nfs/dbraw/zinc/64/82/62/562648262.db2.gz	IYLSLQVYJFYPCO-UHFFFAOYSA-N	-3	0	548.634	-0.022	1	30		KBEFRL
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000043426965	562648446	/nfs/dbraw/zinc/64/84/46/562648446.db2.gz	JIFWHEWJVRFYSA-OAHLLOKOSA-N	-2	0	510.543	-0.507	1	30		KBEFRL
C=CC[C@@H]1O[C@@H](CCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000043574645	562649897	/nfs/dbraw/zinc/64/98/97/562649897.db2.gz	BPYVGPVSMQJZSB-BJDJZHNGSA-N	-4	0	536.260	-0.176	1	30		KBEFRL
N#Cc1ccc2c(ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2=O)c1	ZINC000043574828	562649981	/nfs/dbraw/zinc/64/99/81/562649981.db2.gz	OZPJLFZMWYRSLN-RGCMKSIDSA-N	-4	0	542.223	-0.164	1	30		KBEFRL
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049089236	562664382	/nfs/dbraw/zinc/66/43/82/562664382.db2.gz	ZJPPQZWXGCJYRT-PBWSWVRCSA-N	-3	0	507.333	-0.204	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000049672576	562668326	/nfs/dbraw/zinc/66/83/26/562668326.db2.gz	GESDRMWLEJWNKV-LPGWTGIHSA-N	-3	0	665.619	-0.203	1	30		KBEFRL
CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C)[P@@](=O)([O-])O[C@H](C)C(=O)[O-]	ZINC000049759789	562676125	/nfs/dbraw/zinc/67/61/25/562676125.db2.gz	AKOVCNIYUNQZRF-NJAFHUGGSA-N	-2	0	649.591	-0.801	1	30		KBEFRL
CCCCCCCCS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000049763014	562676794	/nfs/dbraw/zinc/67/67/94/562676794.db2.gz	PHISKBROFWTRBO-XVIXHAIJSA-N	-4	0	516.395	-0.273	1	30		KBEFRL
CCCCCCCCS(=O)(=O)OC[C@H]1O[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000049763016	562676785	/nfs/dbraw/zinc/67/67/85/562676785.db2.gz	PHISKBROFWTRBO-ITGHMWBKSA-N	-4	0	516.395	-0.273	1	30		KBEFRL
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785884	562684169	/nfs/dbraw/zinc/68/41/69/562684169.db2.gz	AIQOZEVFCHZSQI-RVXWVPLUSA-N	-4	0	587.312	-0.087	1	30		KBEFRL
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049792781	562684482	/nfs/dbraw/zinc/68/44/82/562684482.db2.gz	FTJPATYZMMUHDG-FSUOKIBISA-N	-3	0	527.323	-0.346	1	30		KBEFRL
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049792782	562684460	/nfs/dbraw/zinc/68/44/60/562684460.db2.gz	FTJPATYZMMUHDG-XKLVTHTNSA-N	-3	0	527.323	-0.346	1	30		KBEFRL
C=CCNC(=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	ZINC000049823172	562687060	/nfs/dbraw/zinc/68/70/60/562687060.db2.gz	NXMBVXSWGXXGQY-SDHOMARFSA-N	-2	0	680.696	-0.197	1	30		KBEFRL
C=CCCN(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	ZINC000049833269	562687658	/nfs/dbraw/zinc/68/76/58/562687658.db2.gz	GZBFJKZTCKIPQQ-VABKMULXSA-N	-2	0	654.658	-0.624	1	30		KBEFRL
CCC#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	ZINC000049833287	562687673	/nfs/dbraw/zinc/68/76/73/562687673.db2.gz	STZXPSLOWBBVDK-HJOGWXRNSA-N	-2	0	666.669	-0.786	1	30		KBEFRL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049833584	562687905	/nfs/dbraw/zinc/68/79/05/562687905.db2.gz	SORMHCQHVGHCBI-HJOGWXRNSA-N	-2	0	681.684	-0.506	1	30		KBEFRL
C=CCNC(=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	ZINC000049841406	562688341	/nfs/dbraw/zinc/68/83/41/562688341.db2.gz	JJWOLPSRNVYMKH-SDHOMARFSA-N	-2	0	680.696	-0.197	1	30		KBEFRL
C=CCCNC(=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	ZINC000049841480	562688399	/nfs/dbraw/zinc/68/83/99/562688399.db2.gz	LHKDWKWPZMAUHC-VABKMULXSA-N	-2	0	654.658	-0.705	1	30		KBEFRL
C=CCCCN(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	ZINC000049841524	562688445	/nfs/dbraw/zinc/68/84/45/562688445.db2.gz	GUCMOEGXTGEAGI-HJOGWXRNSA-N	-2	0	668.685	-0.233	1	30		KBEFRL
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)N(CC=C)C(C)=O	ZINC000049899508	562693191	/nfs/dbraw/zinc/69/31/91/562693191.db2.gz	OFYGFQGQDKTGRY-SDHOMARFSA-N	-2	0	680.696	-0.197	1	30		KBEFRL
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	562695774	/nfs/dbraw/zinc/69/57/74/562695774.db2.gz	CGEQXXFEAZISGG-VCGCWGDSSA-N	-2	0	716.711	-0.794	1	30		KBEFRL
C=CCN[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000063308347	562704436	/nfs/dbraw/zinc/70/44/36/562704436.db2.gz	NDODNIAAUUAVOY-QYVSTXNMSA-N	-3	0	546.263	-0.846	1	30		KBEFRL
C#CCCCN[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000063308348	562704461	/nfs/dbraw/zinc/70/44/61/562704461.db2.gz	OFPWMBHNWOWRJS-SDBHATRESA-N	-3	0	572.301	-0.618	1	30		KBEFRL
C#CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000063308350	562704442	/nfs/dbraw/zinc/70/44/42/562704442.db2.gz	PZJYGANOSKACSA-SDBHATRESA-N	-3	0	573.285	-0.191	1	30		KBEFRL
Cc1nc2c(ncn2[C@@H]2O[C@H](CS)[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(N)n1	ZINC000064548396	562707787	/nfs/dbraw/zinc/70/77/87/562707787.db2.gz	IKGRYALWOXQHIM-IOSLPCCCSA-N	-4	0	537.277	-0.383	1	30		KBEFRL
CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000072105248	562720732	/nfs/dbraw/zinc/72/07/32/562720732.db2.gz	CELNHSZCHNLKKO-VYCZESIESA-N	-2	0	503.445	-0.907	1	30		KBEFRL
Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/[O-])c5nsc(N)n5)[C@H]4SC3)C2=O)C1	ZINC000072123798	562725021	/nfs/dbraw/zinc/72/50/21/562725021.db2.gz	HFTSMHTWUFCYMJ-FDNJTQOMSA-N	-2	0	690.673	-0.538	1	30	in-man	KBEFRL
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CCCC(=O)[O-])c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000073198277	562735624	/nfs/dbraw/zinc/73/56/24/562735624.db2.gz	SQWBLOVFMFTTHY-CUQQVVPFSA-O	-2	0	566.536	-0.890	1	30		KBEFRL
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	ZINC000084596196	562743619	/nfs/dbraw/zinc/74/36/19/562743619.db2.gz	SDTZCTNJZHBCKM-VUXODMRMSA-N	-4	0	532.232	-0.843	1	30		KBEFRL
CC(C)(C)CCn1c(=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	ZINC000084619567	562745300	/nfs/dbraw/zinc/74/53/00/562745300.db2.gz	ZJBJGORUQOQFFF-JFLUISNFSA-N	-2	0	724.735	-0.801	1	30		KBEFRL
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](Oc3cc4c(cc3O)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	291630563	/nfs/dbraw/zinc/63/05/63/291630563.db2.gz	PZVSGHKONASTEC-WPUZBZJCSA-O	-2	0	727.652	-0.385	1	30	biogenic,in-vitro	KBEFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000085576845	562753303	/nfs/dbraw/zinc/75/33/03/562753303.db2.gz	SYHFABLPDKKGNQ-OOPVGHQCSA-N	-4	0	802.901	-0.850	1	30	in-vivo	KBEFRL
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]2n2c(N=[N+]=[N-])nc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000095535754	562753823	/nfs/dbraw/zinc/75/38/23/562753823.db2.gz	KLKBALXUIOMALU-YKWXAGGZSA-N	-3	0	758.459	-0.797	1	30		KBEFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095541718	562756290	/nfs/dbraw/zinc/75/62/90/562756290.db2.gz	SYHFABLPDKKGNQ-RFXJPFPRSA-N	-4	0	802.901	-0.850	1	30	in-vivo	KBEFRL
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000095615024	562787001	/nfs/dbraw/zinc/78/70/01/562787001.db2.gz	OIPYZIFNMCFHOP-DZUOILHNSA-N	-2	0	795.828	-0.939	1	30		KBEFRL
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	565180289	/nfs/dbraw/zinc/18/02/89/565180289.db2.gz	DZZRFXSVXQHJLV-ZUPMQAJLSA-O	-2	0	697.626	-0.394	1	30	biogenic,in-vitro	KBEFRL
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000096904431	562798350	/nfs/dbraw/zinc/79/83/50/562798350.db2.gz	QCOVSQLAPAEAOJ-NZHZLNGZSA-N	-2	0	686.829	-0.732	1	30		KBEFRL
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)cn1-c1ccccc1)c1csc(N)n1)C(=O)[O-]	ZINC000096915366	562800957	/nfs/dbraw/zinc/80/09/57/562800957.db2.gz	QRHUPYBNFJOQIQ-SXWXNPBGSA-N	-2	0	663.647	-0.906	1	30		KBEFRL
C[NH+](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	562807604	/nfs/dbraw/zinc/80/76/04/562807604.db2.gz	FHHSWCLOBHNGIS-KNDILIAISA-N	-2	0	548.570	-0.316	1	30		KBEFRL
C[NH+](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	562807577	/nfs/dbraw/zinc/80/75/77/562807577.db2.gz	FHHSWCLOBHNGIS-GGCXFMPSSA-N	-2	0	548.570	-0.316	1	30		KBEFRL
C[NH+](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	562807600	/nfs/dbraw/zinc/80/76/00/562807600.db2.gz	FHHSWCLOBHNGIS-POBQCJJQSA-N	-2	0	548.570	-0.316	1	30		KBEFRL
C[NH+](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	562807611	/nfs/dbraw/zinc/80/76/11/562807611.db2.gz	FHHSWCLOBHNGIS-YBCKHNMSSA-N	-2	0	548.570	-0.316	1	30		KBEFRL
CN(C)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805945	562808004	/nfs/dbraw/zinc/80/80/04/562808004.db2.gz	MPMSQAABFUIUGI-ATCFJUMDSA-N	-2	0	500.508	-0.402	1	30		KBEFRL
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805947	562808024	/nfs/dbraw/zinc/80/80/24/562808024.db2.gz	MPMSQAABFUIUGI-HUWPXAQCSA-N	-2	0	500.508	-0.402	1	30		KBEFRL
CN(C)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805948	562808010	/nfs/dbraw/zinc/80/80/10/562808010.db2.gz	MPMSQAABFUIUGI-VPHBYSGQSA-N	-2	0	500.508	-0.402	1	30		KBEFRL
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]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000101476297	562810898	/nfs/dbraw/zinc/81/08/98/562810898.db2.gz	RORBMXPCOWZERZ-GSFHAFSHSA-N	-2	0	514.535	-0.012	1	30		KBEFRL
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]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000101476299	562810924	/nfs/dbraw/zinc/81/09/24/562810924.db2.gz	RORBMXPCOWZERZ-FNIINHEVSA-N	-2	0	514.535	-0.012	1	30		KBEFRL
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]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000101476302	562810916	/nfs/dbraw/zinc/81/09/16/562810916.db2.gz	RORBMXPCOWZERZ-LTIXMIGUSA-N	-2	0	514.535	-0.012	1	30		KBEFRL
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]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000101476304	562810937	/nfs/dbraw/zinc/81/09/37/562810937.db2.gz	RORBMXPCOWZERZ-OXLSRCBUSA-N	-2	0	514.535	-0.012	1	30		KBEFRL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185841	562812854	/nfs/dbraw/zinc/81/28/54/562812854.db2.gz	BWEFLEHTYCJLDQ-ZJCNWGJPSA-N	-2	0	580.598	-0.135	1	30		KBEFRL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185846	562812864	/nfs/dbraw/zinc/81/28/64/562812864.db2.gz	BWEFLEHTYCJLDQ-PDDXMOBTSA-N	-2	0	580.598	-0.135	1	30		KBEFRL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185854	562812879	/nfs/dbraw/zinc/81/28/79/562812879.db2.gz	BWEFLEHTYCJLDQ-ACEWQDKFSA-N	-2	0	580.598	-0.135	1	30		KBEFRL
CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185861	562812901	/nfs/dbraw/zinc/81/29/01/562812901.db2.gz	BWEFLEHTYCJLDQ-QFBSOPCBSA-N	-2	0	580.598	-0.135	1	30		KBEFRL
[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[C@H]2O	ZINC000102214068	562812939	/nfs/dbraw/zinc/81/29/39/562812939.db2.gz	LCVFDKHSXMWVDZ-QKMKRGOZSA-O	-2	0	565.353	-0.562	1	30		KBEFRL
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]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000102295324	562813150	/nfs/dbraw/zinc/81/31/50/562813150.db2.gz	MDPSAYWTDMCVDN-PYTLKIAHSA-N	-2	0	570.599	-0.313	1	30		KBEFRL
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]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000102295327	562813136	/nfs/dbraw/zinc/81/31/36/562813136.db2.gz	MDPSAYWTDMCVDN-GMKQTANNSA-N	-2	0	570.599	-0.313	1	30		KBEFRL
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]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000102295332	562813141	/nfs/dbraw/zinc/81/31/41/562813141.db2.gz	MDPSAYWTDMCVDN-AGUQABAASA-N	-2	0	570.599	-0.313	1	30		KBEFRL
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]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000102295337	562813160	/nfs/dbraw/zinc/81/31/60/562813160.db2.gz	MDPSAYWTDMCVDN-SIOUMGEZSA-N	-2	0	570.599	-0.313	1	30		KBEFRL
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	ZINC000146993556	562838987	/nfs/dbraw/zinc/83/89/87/562838987.db2.gz	ISYQGHJPQYDDBN-PKIKSRDPSA-N	-4	0	511.185	-0.679	1	30		KBEFRL
Cn1c(=O)cc(O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000150536581	562843957	/nfs/dbraw/zinc/84/39/57/562843957.db2.gz	NAEDXFUOTYOSQV-SUMWQHHRSA-O	-2	0	626.675	-0.529	1	30		KBEFRL
Cn1c(=O)cc(O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000150536584	562843971	/nfs/dbraw/zinc/84/39/71/562843971.db2.gz	NAEDXFUOTYOSQV-CXAGYDPISA-O	-2	0	626.675	-0.529	1	30		KBEFRL
Cn1c(=O)cc(O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000150536585	562843975	/nfs/dbraw/zinc/84/39/75/562843975.db2.gz	NAEDXFUOTYOSQV-GUYCJALGSA-O	-2	0	626.675	-0.529	1	30		KBEFRL
Cn1c(=O)cc(O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000150536587	562843965	/nfs/dbraw/zinc/84/39/65/562843965.db2.gz	NAEDXFUOTYOSQV-DYVFJYSZSA-O	-2	0	626.675	-0.529	1	30		KBEFRL
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(P(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000150553208	562844664	/nfs/dbraw/zinc/84/46/64/562844664.db2.gz	CLQHWGJWTFUOEF-ZTTXAYQISA-N	-2	0	844.881	-0.484	1	30		KBEFRL
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+]([C@@H](CC(C)C)C(=O)[O-])c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000150595660	562846609	/nfs/dbraw/zinc/84/66/09/562846609.db2.gz	NRCYLHJBIBALDE-TUXMONONSA-O	-2	0	594.590	-0.083	1	30		KBEFRL
C=C1C[C@H]1CC(=O)SCCNC(=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-]	ZINC000169305314	562853411	/nfs/dbraw/zinc/85/34/11/562853411.db2.gz	LRZLYYOBCYKACZ-IKTBLOROSA-N	-4	0	861.654	-0.369	1	30		KBEFRL
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+]([C@H](C(=O)[O-])[C@@H](C)CC)c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000169310195	562854719	/nfs/dbraw/zinc/85/47/19/562854719.db2.gz	PBSWZDXYMMYYEU-VYNQEGOFSA-O	-2	0	594.590	-0.083	1	30		KBEFRL
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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000169316267	562855819	/nfs/dbraw/zinc/85/58/19/562855819.db2.gz	FCGQLGIFPLXKQV-QUQVWLGBSA-N	-4	0	864.953	-0.717	1	30	in-vivo	KBEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCC[NH3+])[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169317937	562856086	/nfs/dbraw/zinc/85/60/86/562856086.db2.gz	GFMFAEYDUQXNOD-ABSJNCADSA-N	-2	0	623.608	-0.006	1	30		KBEFRL
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	562857356	/nfs/dbraw/zinc/85/73/56/562857356.db2.gz	IBLCUDRYRQBNJI-YCOLIGMUSA-N	-2	0	506.460	-0.400	1	30		KBEFRL
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	562857399	/nfs/dbraw/zinc/85/73/99/562857399.db2.gz	IBLCUDRYRQBNJI-UBFIVPKYSA-N	-2	0	506.460	-0.400	1	30		KBEFRL
C#CCCC#Cc1cccc(CONc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)n2)c1	ZINC000169328395	562858349	/nfs/dbraw/zinc/85/83/49/562858349.db2.gz	HBDLPKDBEOEVAO-CWJKEVGVSA-N	-2	0	585.399	0.397	1	30		KBEFRL
C#CCCNC(=O)COc1ccc(CCCONc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)n2)cc1	ZINC000169340965	562860724	/nfs/dbraw/zinc/86/07/24/562860724.db2.gz	XFDQWGJBBWWSOY-RLLPEYFOSA-N	-3	0	742.461	-0.300	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)[O-])C[C@@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347589	562862033	/nfs/dbraw/zinc/86/20/33/562862033.db2.gz	MPMHBBHMNIUZMW-BWZRJAKKSA-N	-2	0	634.580	-0.409	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)[O-])C[C@@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347590	562862030	/nfs/dbraw/zinc/86/20/30/562862030.db2.gz	MPMHBBHMNIUZMW-BNJANMPLSA-N	-2	0	634.580	-0.409	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)[O-])C[C@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347591	562862036	/nfs/dbraw/zinc/86/20/36/562862036.db2.gz	MPMHBBHMNIUZMW-AVQAADKKSA-N	-2	0	634.580	-0.409	1	30		KBEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)[O-])C[C@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347592	562862018	/nfs/dbraw/zinc/86/20/18/562862018.db2.gz	MPMHBBHMNIUZMW-TUXIWPSBSA-N	-2	0	634.580	-0.409	1	30		KBEFRL
CCCCCCC[C@@H]1O[C@@H]2[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	ZINC000169357121	562863904	/nfs/dbraw/zinc/86/39/04/562863904.db2.gz	UNCHLNZBWRAMMT-OXAPNURVSA-N	-4	0	900.507	-0.441	1	30		KBEFRL
C=C([NH2+]CC(=O)[O-])[C@H](CSCCN(CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c1ccc(CCCC(=O)[O-])cc1)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000169363788	562864373	/nfs/dbraw/zinc/86/43/73/562864373.db2.gz	BNUJYOOUYLFBQX-FWEHEUNISA-N	-2	0	843.979	-0.891	1	30		KBEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169370144	562864761	/nfs/dbraw/zinc/86/47/61/562864761.db2.gz	RUIMBWGGEYKRPS-KCHGKIPKSA-N	-3	0	538.502	-0.296	1	30		KBEFRL
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)C1=CCCC[C@@H]1O	ZINC000195755751	574419580	/nfs/dbraw/zinc/41/95/80/574419580.db2.gz	WBCJUEJWJADAGR-WKLULFFWSA-N	-4	0	891.680	-0.864	1	30	endogenous,in-man	KBEFRL
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)C1=CCCCC1=O	ZINC000195756143	574419586	/nfs/dbraw/zinc/41/95/86/574419586.db2.gz	QFOMSXVUILWRSA-HVCRYRDYSA-N	-4	0	889.664	-0.656	1	30	endogenous,in-man	KBEFRL
C=CC[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	ZINC000223379461	562880118	/nfs/dbraw/zinc/88/01/18/562880118.db2.gz	NYWCSHXNRHKWIJ-DTHBNOIPSA-N	-4	0	525.212	-0.289	1	30		KBEFRL
C/C(=C\C(=O)SCCNC(=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-])CC(=O)[O-]	ZINC000230024201	574420114	/nfs/dbraw/zinc/42/01/14/574420114.db2.gz	GXKSHRDAHFLWPN-AURMTUDBSA-N	-5	0	893.652	-0.914	1	30	endogenous,in-man	KBEFRL
C/C(=C\C(=O)SCCNC(=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-])CC(=O)[O-]	ZINC000230024207	574420111	/nfs/dbraw/zinc/42/01/11/574420111.db2.gz	GXKSHRDAHFLWPN-STAPSDSCSA-N	-5	0	893.652	-0.914	1	30	endogenous,in-man	KBEFRL
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2c(N=[N+]=[N-])nc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000253633307	562882043	/nfs/dbraw/zinc/88/20/43/562882043.db2.gz	KLKBALXUIOMALU-MHARETSRSA-N	-3	0	758.459	-0.797	1	30		KBEFRL
C#C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O[C@@H](c2ccc3c(N)ncnn32)[C@H](F)[C@@H]1O	ZINC000473133695	562900366	/nfs/dbraw/zinc/90/03/66/562900366.db2.gz	BETWKMRUTKBISL-MRBYEJRBSA-N	-3	0	532.207	-0.203	1	30		KBEFRL