smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C=NNC(=N)C(=N)NN=Cc2ccc(OC)c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-]	ZINC000001678958	561679326	/nfs/dbraw/zinc/67/93/26/561679326.db2.gz	LFTIBHLRRZFVFK-VGENTYGXSA-N	-2	0	512.526	0.489	1	30		KCEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000003807125	561682659	/nfs/dbraw/zinc/68/26/59/561682659.db2.gz	KNOINSLORCVBMA-YADHBBJMSA-N	-3	0	606.592	0.543	1	30		KCEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000003838385	561683803	/nfs/dbraw/zinc/68/38/03/561683803.db2.gz	CUBVMSABVBKYMG-KLJDGLGGSA-N	-3	0	713.708	0.595	1	30		KCEFRL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1	ZINC000003914206	561684441	/nfs/dbraw/zinc/68/44/41/561684441.db2.gz	IOGGFTWXFOZWBX-QDUDRHGOSA-N	-2	0	641.482	0.808	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003914208	561684405	/nfs/dbraw/zinc/68/44/05/561684405.db2.gz	RRKIBVLPBMCXPB-IRSMLZKGSA-N	-2	0	638.612	0.028	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC5CC5)C4=O)CS[C@H]23)cs1	ZINC000003918451	561685421	/nfs/dbraw/zinc/68/54/21/561685421.db2.gz	YDGUXSVPYIZSIX-QATJFZJMSA-N	-2	0	518.577	0.211	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000003923538	561686186	/nfs/dbraw/zinc/68/61/86/561686186.db2.gz	OBZREKINKKRXQH-SJCJUFQRSA-N	-2	0	590.094	0.691	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1	ZINC000003929892	561687219	/nfs/dbraw/zinc/68/72/19/561687219.db2.gz	NOAJGZYUGGBORE-SUVYSZLLSA-N	-2	0	546.509	0.363	1	30	investigational	KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5cccnc5)C4=O)CS[C@H]23)cs1	ZINC000003929895	561687270	/nfs/dbraw/zinc/68/72/70/561687270.db2.gz	BKSBRQOZUAGQEM-IGJMERPPSA-N	-2	0	541.571	0.401	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5ccc(O)cc5)C4=O)CS[C@H]23)cs1	ZINC000003949352	561690253	/nfs/dbraw/zinc/69/02/53/561690253.db2.gz	WLJJHLQDWLDELT-BPBPZJSISA-N	-2	0	556.582	0.711	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5cccc([N+](=O)[O-])c5)C4=O)CS[C@H]23)cs1	ZINC000003949353	561690248	/nfs/dbraw/zinc/69/02/48/561690248.db2.gz	IUMMEAFUYAZCMD-RLVJIWLDSA-N	-2	0	585.580	0.914	1	30		KCEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000004650637	561695132	/nfs/dbraw/zinc/69/51/32/561695132.db2.gz	WYETVOHBVJKJQN-JWFGRAFASA-N	-2	0	655.672	0.750	1	30		KCEFRL
CCC/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-]	ZINC000008551763	574412898	/nfs/dbraw/zinc/41/28/98/574412898.db2.gz	OINXHIBNZUUIMR-OISOEYNWSA-N	-4	0	863.670	0.021	1	30	endogenous,in-man	KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000009164186	561708844	/nfs/dbraw/zinc/70/88/44/561708844.db2.gz	OBZREKINKKRXQH-OJIZHXQISA-N	-2	0	590.094	0.691	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000009164529	561708810	/nfs/dbraw/zinc/70/88/10/561708810.db2.gz	OBZREKINKKRXQH-JRCHMCSZSA-N	-2	0	590.094	0.691	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000009164530	561708891	/nfs/dbraw/zinc/70/88/91/561708891.db2.gz	OBZREKINKKRXQH-RIHVUNTPSA-N	-2	0	590.094	0.691	1	30		KCEFRL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1	ZINC000009184712	561708948	/nfs/dbraw/zinc/70/89/48/561708948.db2.gz	IOGGFTWXFOZWBX-FKHWDNPOSA-N	-2	0	641.482	0.808	1	30		KCEFRL
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013779376	561728748	/nfs/dbraw/zinc/72/87/48/561728748.db2.gz	YMFLUOCULVUGIG-KKXDTOCCSA-N	-2	0	503.439	0.920	1	30		KCEFRL
CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000026181995	561771982	/nfs/dbraw/zinc/77/19/82/561771982.db2.gz	JHSNERYCBJIPON-FEVILBRWSA-N	-2	0	671.761	0.607	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026189626	561773349	/nfs/dbraw/zinc/77/33/49/561773349.db2.gz	KITKLXOHZAMWET-OJIZHXQISA-N	-2	0	590.094	0.691	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026189630	561773281	/nfs/dbraw/zinc/77/32/81/561773281.db2.gz	KITKLXOHZAMWET-JRCHMCSZSA-N	-2	0	590.094	0.691	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026189633	561773305	/nfs/dbraw/zinc/77/33/05/561773305.db2.gz	KITKLXOHZAMWET-RIHVUNTPSA-N	-2	0	590.094	0.691	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026189637	561773319	/nfs/dbraw/zinc/77/33/19/561773319.db2.gz	KITKLXOHZAMWET-SJCJUFQRSA-N	-2	0	590.094	0.691	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026257210	561774988	/nfs/dbraw/zinc/77/49/88/561774988.db2.gz	YFPXANYEXFCYEJ-ZLVWDCTCSA-N	-3	0	522.503	0.589	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026260888	561775615	/nfs/dbraw/zinc/77/56/15/561775615.db2.gz	FBGASPZWZLFUDZ-DZQDJFSFSA-N	-2	0	591.078	0.402	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026260896	561775637	/nfs/dbraw/zinc/77/56/37/561775637.db2.gz	FBGASPZWZLFUDZ-HFUACAHRSA-N	-2	0	591.078	0.402	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026260903	561775594	/nfs/dbraw/zinc/77/55/94/561775594.db2.gz	FBGASPZWZLFUDZ-VJNSGWFNSA-N	-2	0	591.078	0.402	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026260909	561775606	/nfs/dbraw/zinc/77/56/06/561775606.db2.gz	FBGASPZWZLFUDZ-XBVMGIGJSA-N	-2	0	591.078	0.402	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026264583	561776053	/nfs/dbraw/zinc/77/60/53/561776053.db2.gz	YFPXANYEXFCYEJ-RXNYSJCBSA-N	-3	0	522.503	0.589	1	30		KCEFRL
CC[C@H](C)CC(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)[O-])[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000026382781	561783676	/nfs/dbraw/zinc/78/36/76/561783676.db2.gz	VNKRWFAXEZJXPY-ZUYRXESISA-N	-2	0	572.681	0.947	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1OC(C)=O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026576240	561800102	/nfs/dbraw/zinc/80/01/02/561800102.db2.gz	VSUBJBBPSZZQOU-SQEWKZTKSA-N	-3	0	580.539	0.275	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577410	561801574	/nfs/dbraw/zinc/80/15/74/561801574.db2.gz	AHTHAHQTTXYBIQ-IRSMLZKGSA-N	-2	0	655.067	0.542	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577613	561801852	/nfs/dbraw/zinc/80/18/52/561801852.db2.gz	JSXDCTSFQYYNCE-CLDIZIQQSA-N	-2	0	638.612	0.028	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)OC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026577921	561802540	/nfs/dbraw/zinc/80/25/40/561802540.db2.gz	PRXQECLWBLCAGL-MHYOEGMOSA-N	-3	0	596.538	0.495	1	30		KCEFRL
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)cc21	ZINC000026578266	561802978	/nfs/dbraw/zinc/80/29/78/561802978.db2.gz	HFRHQUOAMSCICO-AJKXJVAFSA-N	-2	0	715.723	0.224	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1OC(=O)OC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026578292	561803160	/nfs/dbraw/zinc/80/31/60/561803160.db2.gz	GKPUICHRLKJGEQ-MHYOEGMOSA-N	-3	0	596.538	0.495	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(C)=O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026578493	561803407	/nfs/dbraw/zinc/80/34/07/561803407.db2.gz	ZDTKVVYJPVMYES-SQEWKZTKSA-N	-3	0	580.539	0.275	1	30		KCEFRL
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](OCC)[C@H](C)Cc1ccccc1	ZINC000026578698	561803640	/nfs/dbraw/zinc/80/36/40/561803640.db2.gz	FDARJXGHNQIFPS-FQQSXUJKSA-N	-3	0	524.519	0.178	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026578715	561803665	/nfs/dbraw/zinc/80/36/65/561803665.db2.gz	ZSGLQRSQUYOHKS-IRSMLZKGSA-N	-3	0	699.518	0.652	1	30		KCEFRL
C=CCO[C@H](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](C)Cc1ccccc1	ZINC000026578786	561803827	/nfs/dbraw/zinc/80/38/27/561803827.db2.gz	WCSIWCCYSWYJOD-SAIMPXEGSA-N	-3	0	536.530	0.344	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(C)=O)[C@H]1OC(C)=O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026578907	561803862	/nfs/dbraw/zinc/80/38/62/561803862.db2.gz	WREJHQHCOHIGLU-KGHFQXIMSA-N	-3	0	622.576	0.846	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579091	561804144	/nfs/dbraw/zinc/80/41/44/561804144.db2.gz	RAFWNJHRYNUPKP-CLDIZIQQSA-N	-2	0	699.518	0.652	1	30		KCEFRL
C=C(CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579097	561804242	/nfs/dbraw/zinc/80/42/42/561804242.db2.gz	GIMCJHIDOZSTOQ-JUWRDTSPSA-N	-3	0	697.502	0.429	1	30		KCEFRL
C=C(CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579098	561804165	/nfs/dbraw/zinc/80/41/65/561804165.db2.gz	GIMCJHIDOZSTOQ-GRVXCNMHSA-N	-3	0	697.502	0.429	1	30		KCEFRL
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(O)c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579212	561804360	/nfs/dbraw/zinc/80/43/60/561804360.db2.gz	KLYMJTRPLLECHE-KVYTUKTBSA-N	-2	0	621.606	0.316	1	30		KCEFRL
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579213	561804369	/nfs/dbraw/zinc/80/43/69/561804369.db2.gz	KLYMJTRPLLECHE-XZISTLJXSA-N	-2	0	621.606	0.316	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579215	561804374	/nfs/dbraw/zinc/80/43/74/561804374.db2.gz	UYJAQWMNLJIXGD-IRSMLZKGSA-N	-3	0	655.067	0.542	1	30		KCEFRL
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(F)c1	ZINC000026579330	561804456	/nfs/dbraw/zinc/80/44/56/561804456.db2.gz	LHXITHIJPFLGJU-DGPFICJUSA-N	-2	0	666.666	0.760	1	30		KCEFRL
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)cc1F	ZINC000026579331	561804459	/nfs/dbraw/zinc/80/44/59/561804459.db2.gz	IDJJZIZDMLVLKE-PKDIIYGFSA-N	-2	0	666.666	0.760	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579585	561804935	/nfs/dbraw/zinc/80/49/35/561804935.db2.gz	UYJAQWMNLJIXGD-GDYUGAGTSA-N	-3	0	655.067	0.542	1	30		KCEFRL
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)cc21	ZINC000026579644	561804970	/nfs/dbraw/zinc/80/49/70/561804970.db2.gz	HFRHQUOAMSCICO-RHTBWKIVSA-N	-2	0	715.723	0.224	1	30		KCEFRL
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1	ZINC000026579976	561805355	/nfs/dbraw/zinc/80/53/55/561805355.db2.gz	ZIMMLBVPCCJYJC-YQWTWGHNSA-N	-3	0	673.686	0.493	1	30		KCEFRL
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1	ZINC000026579977	561805379	/nfs/dbraw/zinc/80/53/79/561805379.db2.gz	ZIMMLBVPCCJYJC-CEWHVJGHSA-N	-3	0	673.686	0.493	1	30		KCEFRL
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(=O)C(C)(C)C)[C@H](C)Cc1ccccc1	ZINC000026580195	561805582	/nfs/dbraw/zinc/80/55/82/561805582.db2.gz	GBEYDOPGXUZZIG-CIWYZADZSA-N	-3	0	580.583	0.730	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)Nc3ccc(O)c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026637344	561805858	/nfs/dbraw/zinc/80/58/58/561805858.db2.gz	DRMWOCUEDFWWBQ-AWGQFQOXSA-N	-2	0	649.664	0.671	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)Nc3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026637349	561805896	/nfs/dbraw/zinc/80/58/96/561805896.db2.gz	DRMWOCUEDFWWBQ-GNDIQHIPSA-N	-2	0	649.664	0.671	1	30		KCEFRL
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](OCCC)[C@H](C)Cc1ccccc1	ZINC000026638286	561806130	/nfs/dbraw/zinc/80/61/30/561806130.db2.gz	IUYVPCUPOWOETD-SAIMPXEGSA-N	-3	0	538.546	0.568	1	30		KCEFRL
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)C)[C@H](C)Cc1ccccc1	ZINC000026638292	561806228	/nfs/dbraw/zinc/80/62/28/561806228.db2.gz	IDYZGIAYUIZZNX-SAIMPXEGSA-N	-3	0	538.546	0.566	1	30		KCEFRL
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](OCC1CC1)[C@H](C)Cc1ccccc1	ZINC000026640244	561806439	/nfs/dbraw/zinc/80/64/39/561806439.db2.gz	WIJPBKCYIRBUBD-ZJHBLAQWSA-N	-3	0	550.557	0.568	1	30		KCEFRL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1	ZINC000026642150	561806839	/nfs/dbraw/zinc/80/68/39/561806839.db2.gz	QYKAHBNVDRDOKG-QDUDRHGOSA-N	-2	0	597.031	0.699	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)Cc3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026642530	561806950	/nfs/dbraw/zinc/80/69/50/561806950.db2.gz	SWEYQAGWVBBDGO-DXSAVVRTSA-N	-2	0	713.545	0.580	1	30		KCEFRL
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(=O)c1ccccc1)[C@H](C)Cc1ccccc1	ZINC000026645878	561807481	/nfs/dbraw/zinc/80/74/81/561807481.db2.gz	MCECBCVBZUFFIN-VPWWIEHXSA-N	-3	0	600.573	0.998	1	30		KCEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000026981900	561831365	/nfs/dbraw/zinc/83/13/65/561831365.db2.gz	IGFXQDUXZQXEOE-DHIUTWEWSA-N	-3	0	591.577	0.879	1	30		KCEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CO)C(=O)[O-])C(=O)[O-])cc1	ZINC000026988254	561832265	/nfs/dbraw/zinc/83/22/65/561832265.db2.gz	SVPYJDQPEVFXSB-DHIUTWEWSA-N	-2	0	563.567	0.396	1	30		KCEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])C(=O)[O-])cc1	ZINC000026990192	561832385	/nfs/dbraw/zinc/83/23/85/561832385.db2.gz	GKLPHUNWQYYGLW-DNQXCXABSA-N	-2	0	604.620	0.669	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)OC)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027092442	561837461	/nfs/dbraw/zinc/83/74/61/561837461.db2.gz	VUZXAPXSAFRKTE-HJCGNFHPSA-N	-2	0	536.530	0.066	1	30		KCEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)S(=O)(=O)c1ccc2c(c1)CCc1nc(N)[nH]c(=O)c1-2	ZINC000027092770	561837631	/nfs/dbraw/zinc/83/76/31/561837631.db2.gz	NIJYHRXKCCSJSA-NRFANRHFSA-N	-2	0	579.591	0.994	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnc(NC)o1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027099560	561838475	/nfs/dbraw/zinc/83/84/75/561838475.db2.gz	ILSADTQJYDGWPO-MHYOEGMOSA-N	-2	0	575.571	0.690	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nc(C)no1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027101614	561838770	/nfs/dbraw/zinc/83/87/70/561838770.db2.gz	ADDGKDVEWGCIMC-SQEWKZTKSA-N	-2	0	560.556	0.957	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1n[nH]c(C)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027105092	561839852	/nfs/dbraw/zinc/83/98/52/561839852.db2.gz	ZDCDQOMSHIVLCX-SQEWKZTKSA-N	-2	0	559.572	0.692	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1c[nH]cn1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027105533	561840017	/nfs/dbraw/zinc/84/00/17/561840017.db2.gz	HCMNVEOWYDBYKQ-UWKURYEASA-N	-2	0	544.557	0.989	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(O)cc3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212677	561847574	/nfs/dbraw/zinc/84/75/74/561847574.db2.gz	KGUJIXZPRIITGH-AVRDEDQJSA-O	-2	0	702.777	0.382	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(O)cc3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212681	561847526	/nfs/dbraw/zinc/84/75/26/561847526.db2.gz	KGUJIXZPRIITGH-GCJKJVERSA-O	-2	0	702.777	0.382	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(O)cc3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212685	561847549	/nfs/dbraw/zinc/84/75/49/561847549.db2.gz	KGUJIXZPRIITGH-PGRDOPGGSA-O	-2	0	702.777	0.382	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(O)cc3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212690	561847569	/nfs/dbraw/zinc/84/75/69/561847569.db2.gz	KGUJIXZPRIITGH-XMSQKQJNSA-O	-2	0	702.777	0.382	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccccc3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212934	561847546	/nfs/dbraw/zinc/84/75/46/561847546.db2.gz	ZCITYOFDXRKYEC-AVRDEDQJSA-O	-2	0	686.778	0.676	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccccc3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212938	561847518	/nfs/dbraw/zinc/84/75/18/561847518.db2.gz	ZCITYOFDXRKYEC-GCJKJVERSA-O	-2	0	686.778	0.676	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccccc3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212942	561847554	/nfs/dbraw/zinc/84/75/54/561847554.db2.gz	ZCITYOFDXRKYEC-PGRDOPGGSA-O	-2	0	686.778	0.676	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccccc3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212946	561847556	/nfs/dbraw/zinc/84/75/56/561847556.db2.gz	ZCITYOFDXRKYEC-XMSQKQJNSA-O	-2	0	686.778	0.676	1	30		KCEFRL
CC=Cn1c(=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	ZINC000027212949	561847525	/nfs/dbraw/zinc/84/75/25/561847525.db2.gz	FFPYULVJDFESAP-UPILZFLTSA-O	-2	0	650.745	0.178	1	30		KCEFRL
CC=Cn1c(=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	ZINC000027212952	561847545	/nfs/dbraw/zinc/84/75/45/561847545.db2.gz	FFPYULVJDFESAP-IHMJFIQFSA-O	-2	0	650.745	0.178	1	30		KCEFRL
CC=Cn1c(=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	ZINC000027212956	561847524	/nfs/dbraw/zinc/84/75/24/561847524.db2.gz	FFPYULVJDFESAP-LTGPNDRFSA-O	-2	0	650.745	0.178	1	30		KCEFRL
CC=Cn1c(=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	ZINC000027212960	561847523	/nfs/dbraw/zinc/84/75/23/561847523.db2.gz	FFPYULVJDFESAP-FKXXJOMMSA-O	-2	0	650.745	0.178	1	30		KCEFRL
CCN=c1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)n1C	ZINC000027213793	561847822	/nfs/dbraw/zinc/84/78/22/561847822.db2.gz	SSEGZPIOENHJCB-KXBFYZLASA-O	-2	0	652.761	0.074	1	30		KCEFRL
CCN=c1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)n1C	ZINC000027213797	561847829	/nfs/dbraw/zinc/84/78/29/561847829.db2.gz	SSEGZPIOENHJCB-HNAYVOBHSA-O	-2	0	652.761	0.074	1	30		KCEFRL
CCN=c1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)n1C	ZINC000027213801	561847834	/nfs/dbraw/zinc/84/78/34/561847834.db2.gz	SSEGZPIOENHJCB-BEFAXECRSA-O	-2	0	652.761	0.074	1	30		KCEFRL
CCN=c1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)n1C	ZINC000027213805	561847785	/nfs/dbraw/zinc/84/77/85/561847785.db2.gz	SSEGZPIOENHJCB-DNVCBOLYSA-O	-2	0	652.761	0.074	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3C3CC3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214732	561848043	/nfs/dbraw/zinc/84/80/43/561848043.db2.gz	UVZOQYXQOJMNJV-KXBFYZLASA-O	-2	0	650.745	0.022	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3C3CC3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214735	561848001	/nfs/dbraw/zinc/84/80/01/561848001.db2.gz	UVZOQYXQOJMNJV-BEFAXECRSA-O	-2	0	650.745	0.022	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3C3CC3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214739	561848065	/nfs/dbraw/zinc/84/80/65/561848065.db2.gz	UVZOQYXQOJMNJV-HNAYVOBHSA-O	-2	0	650.745	0.022	1	30		KCEFRL
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3C3CC3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027214743	561847996	/nfs/dbraw/zinc/84/79/96/561847996.db2.gz	UVZOQYXQOJMNJV-DNVCBOLYSA-O	-2	0	650.745	0.022	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3ncccn3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215422	561848266	/nfs/dbraw/zinc/84/82/66/561848266.db2.gz	LNBMXIGZGPMCFY-CTOQBFHWSA-N	-2	0	579.642	0.630	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3ncccn3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215427	561848268	/nfs/dbraw/zinc/84/82/68/561848268.db2.gz	LNBMXIGZGPMCFY-YBBHXOLFSA-N	-2	0	579.642	0.630	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3ncccn3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215431	561848309	/nfs/dbraw/zinc/84/83/09/561848309.db2.gz	LNBMXIGZGPMCFY-NLZXZNHASA-N	-2	0	579.642	0.630	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3ncccn3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027215435	561848330	/nfs/dbraw/zinc/84/83/30/561848330.db2.gz	LNBMXIGZGPMCFY-LYIHBQPYSA-N	-2	0	579.642	0.630	1	30		KCEFRL
CCCn1c(=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	ZINC000027216458	561848447	/nfs/dbraw/zinc/84/84/47/561848447.db2.gz	WJZJZLKZMSYCKV-KXBFYZLASA-O	-2	0	652.761	0.097	1	30		KCEFRL
CCCn1c(=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	ZINC000027216461	561848498	/nfs/dbraw/zinc/84/84/98/561848498.db2.gz	WJZJZLKZMSYCKV-HNAYVOBHSA-O	-2	0	652.761	0.097	1	30		KCEFRL
CCCn1c(=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	ZINC000027216464	561848517	/nfs/dbraw/zinc/84/85/17/561848517.db2.gz	WJZJZLKZMSYCKV-BEFAXECRSA-O	-2	0	652.761	0.097	1	30		KCEFRL
CCCn1c(=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	ZINC000027216468	561848529	/nfs/dbraw/zinc/84/85/29/561848529.db2.gz	WJZJZLKZMSYCKV-DNVCBOLYSA-O	-2	0	652.761	0.097	1	30		KCEFRL
C[C@@H]1[C@H](NC(=O)/C(=N\OCc2cc3cc(O)c(O)cc3cc2C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000027216530	561848507	/nfs/dbraw/zinc/84/85/07/561848507.db2.gz	AYCCHZOZXNPCIR-BJXJIIFSSA-N	-2	0	565.542	0.427	1	30		KCEFRL
CCCCn1c(=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	ZINC000027300078	561848898	/nfs/dbraw/zinc/84/88/98/561848898.db2.gz	OZUQZAVNWMDKBI-JXFKEZNVSA-O	-2	0	666.788	0.487	1	30		KCEFRL
CCCCn1c(=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	ZINC000027300084	561848928	/nfs/dbraw/zinc/84/89/28/561848928.db2.gz	OZUQZAVNWMDKBI-OXJNMPFZSA-O	-2	0	666.788	0.487	1	30		KCEFRL
CCCCn1c(=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	ZINC000027300090	561848882	/nfs/dbraw/zinc/84/88/82/561848882.db2.gz	OZUQZAVNWMDKBI-UZLBHIALSA-O	-2	0	666.788	0.487	1	30		KCEFRL
CCCCn1c(=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	ZINC000027300098	561848891	/nfs/dbraw/zinc/84/88/91/561848891.db2.gz	OZUQZAVNWMDKBI-OXQOHEQNSA-O	-2	0	666.788	0.487	1	30		KCEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1	ZINC000027306782	561849827	/nfs/dbraw/zinc/84/98/27/561849827.db2.gz	GDVFWDWBYIYNPW-WGTTUQNISA-N	-2	0	566.575	0.823	1	30		KCEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1	ZINC000027306788	561849802	/nfs/dbraw/zinc/84/98/02/561849802.db2.gz	GDVFWDWBYIYNPW-VAOLWYFESA-N	-2	0	566.575	0.823	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(N)n3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307467	561849855	/nfs/dbraw/zinc/84/98/55/561849855.db2.gz	YZDUKDYBGIGUSG-LQHOEQQYSA-N	-2	0	594.657	0.212	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(N)n3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307474	561849883	/nfs/dbraw/zinc/84/98/83/561849883.db2.gz	YZDUKDYBGIGUSG-FCOYFXEOSA-N	-2	0	594.657	0.212	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(N)n3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307478	561849892	/nfs/dbraw/zinc/84/98/92/561849892.db2.gz	YZDUKDYBGIGUSG-PWOLANAUSA-N	-2	0	594.657	0.212	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(N)n3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307483	561849905	/nfs/dbraw/zinc/84/99/05/561849905.db2.gz	YZDUKDYBGIGUSG-BCHVXRLCSA-N	-2	0	594.657	0.212	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[nH]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307819	561850041	/nfs/dbraw/zinc/85/00/41/561850041.db2.gz	WYISMTCUWSVOIN-CTOQBFHWSA-N	-2	0	595.641	0.336	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[nH]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307825	561850063	/nfs/dbraw/zinc/85/00/63/561850063.db2.gz	WYISMTCUWSVOIN-YBBHXOLFSA-N	-2	0	595.641	0.336	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[nH]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307831	561850030	/nfs/dbraw/zinc/85/00/30/561850030.db2.gz	WYISMTCUWSVOIN-NLZXZNHASA-N	-2	0	595.641	0.336	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[nH]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307837	561850026	/nfs/dbraw/zinc/85/00/26/561850026.db2.gz	WYISMTCUWSVOIN-LYIHBQPYSA-N	-2	0	595.641	0.336	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027317686	561851946	/nfs/dbraw/zinc/85/19/46/561851946.db2.gz	VKDSRCSPKCHTAW-BOJQPQGJSA-N	-3	0	610.565	0.885	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027317691	561851992	/nfs/dbraw/zinc/85/19/92/561851992.db2.gz	VKDSRCSPKCHTAW-RBBVIQLTSA-N	-3	0	610.565	0.885	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027321510	561852725	/nfs/dbraw/zinc/85/27/25/561852725.db2.gz	PRXQECLWBLCAGL-LNELUUMTSA-N	-3	0	596.538	0.495	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027321516	561852714	/nfs/dbraw/zinc/85/27/14/561852714.db2.gz	PRXQECLWBLCAGL-NAYSBIQZSA-N	-3	0	596.538	0.495	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027323060	561853019	/nfs/dbraw/zinc/85/30/19/561853019.db2.gz	ATOXCRGUCUZPSB-QVNYBIRMSA-N	-3	0	552.529	0.358	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027323065	561852983	/nfs/dbraw/zinc/85/29/83/561852983.db2.gz	ATOXCRGUCUZPSB-XKVLZZJQSA-N	-3	0	552.529	0.358	1	30		KCEFRL
CN(C(=O)c1ccccc1[S-])[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccccc1[S-]	ZINC000027323655	561853079	/nfs/dbraw/zinc/85/30/79/561853079.db2.gz	POQNQXDDMZDMDU-ROUUACIJSA-N	-2	0	603.727	0.473	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325091	561853423	/nfs/dbraw/zinc/85/34/23/561853423.db2.gz	AQQPHHGMCCOLOS-LNELUUMTSA-N	-3	0	595.554	0.068	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325098	561853429	/nfs/dbraw/zinc/85/34/29/561853429.db2.gz	AQQPHHGMCCOLOS-NAYSBIQZSA-N	-3	0	595.554	0.068	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325375	561853448	/nfs/dbraw/zinc/85/34/48/561853448.db2.gz	KCMGFZYIWYWQTG-SBBOZEHHSA-N	-3	0	623.608	0.846	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325380	561853414	/nfs/dbraw/zinc/85/34/14/561853414.db2.gz	KCMGFZYIWYWQTG-XBLVDGPZSA-N	-3	0	623.608	0.846	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)N(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325384	561853398	/nfs/dbraw/zinc/85/33/98/561853398.db2.gz	VOUJLJPJZLJMEQ-BOJQPQGJSA-N	-3	0	609.581	0.410	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)N(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325388	561853457	/nfs/dbraw/zinc/85/34/57/561853457.db2.gz	VOUJLJPJZLJMEQ-RBBVIQLTSA-N	-3	0	609.581	0.410	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325724	561853574	/nfs/dbraw/zinc/85/35/74/561853574.db2.gz	DORWMMMQWARLTH-BOJQPQGJSA-N	-3	0	609.581	0.458	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027325725	561853595	/nfs/dbraw/zinc/85/35/95/561853595.db2.gz	DORWMMMQWARLTH-RBBVIQLTSA-N	-3	0	609.581	0.458	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCC(=O)[O-])[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027327922	561854034	/nfs/dbraw/zinc/85/40/34/561854034.db2.gz	GTTRVVKWBBJMHP-AJFCZFTBSA-N	-4	0	638.575	0.120	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCC(=O)[O-])[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027327926	561854084	/nfs/dbraw/zinc/85/40/84/561854084.db2.gz	GTTRVVKWBBJMHP-DZVLQIIASA-N	-4	0	638.575	0.120	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)C(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027327929	561854037	/nfs/dbraw/zinc/85/40/37/561854037.db2.gz	QFKDTIQOWPCHHC-SBBOZEHHSA-N	-3	0	608.593	0.911	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)C(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027327933	561854062	/nfs/dbraw/zinc/85/40/62/561854062.db2.gz	QFKDTIQOWPCHHC-XBLVDGPZSA-N	-3	0	608.593	0.911	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCOC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328175	561854212	/nfs/dbraw/zinc/85/42/12/561854212.db2.gz	WHOKVHJPUKMFTM-MIQGJYRZSA-N	-3	0	638.619	0.682	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCOC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328179	561854214	/nfs/dbraw/zinc/85/42/14/561854214.db2.gz	WHOKVHJPUKMFTM-ZYPCZCIGSA-N	-3	0	638.619	0.682	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CCC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328506	561854297	/nfs/dbraw/zinc/85/42/97/561854297.db2.gz	MTTXCEJVVUYKHZ-LWSXCGBUSA-N	-3	0	635.619	0.991	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CCC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328511	561854285	/nfs/dbraw/zinc/85/42/85/561854285.db2.gz	MTTXCEJVVUYKHZ-MOPCLNIESA-N	-3	0	635.619	0.991	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328919	561854471	/nfs/dbraw/zinc/85/44/71/561854471.db2.gz	CLRGPOUAIAOHLF-VEDNLNKYSA-N	-3	0	594.566	0.665	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328923	561854398	/nfs/dbraw/zinc/85/43/98/561854398.db2.gz	CLRGPOUAIAOHLF-SNKIGQRPSA-N	-3	0	594.566	0.665	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC3CC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027329838	561854565	/nfs/dbraw/zinc/85/45/65/561854565.db2.gz	RFMWXENELMWESH-LWSXCGBUSA-N	-3	0	635.619	0.848	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC3CC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027329841	561854550	/nfs/dbraw/zinc/85/45/50/561854550.db2.gz	RFMWXENELMWESH-MOPCLNIESA-N	-3	0	635.619	0.848	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027330004	561854676	/nfs/dbraw/zinc/85/46/76/561854676.db2.gz	QKYLAHILVJSRAT-VIFPZJGVSA-N	-3	0	621.592	0.600	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027330008	561854661	/nfs/dbraw/zinc/85/46/61/561854661.db2.gz	QKYLAHILVJSRAT-OYLZXETISA-N	-3	0	621.592	0.600	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(C)=O)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027407400	561855737	/nfs/dbraw/zinc/85/57/37/561855737.db2.gz	ZDTKVVYJPVMYES-OTHXTMRWSA-N	-3	0	580.539	0.275	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(C)=O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027407404	561855754	/nfs/dbraw/zinc/85/57/54/561855754.db2.gz	ZDTKVVYJPVMYES-IYSMCXKVSA-N	-3	0	580.539	0.275	1	30		KCEFRL
C#CCN(Cc1ccc2nc(OCCO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646134	561875803	/nfs/dbraw/zinc/87/58/03/561875803.db2.gz	SEFFWAUPAKKLBJ-NRFANRHFSA-N	-2	0	522.514	0.982	1	30		KCEFRL
C#CCN(Cc1ccc2nc(OCCO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646140	561875788	/nfs/dbraw/zinc/87/57/88/561875788.db2.gz	SEFFWAUPAKKLBJ-OAQYLSRUSA-N	-2	0	522.514	0.982	1	30		KCEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[n-]2)C(=O)[O-])C(=O)[O-])c(F)c1	ZINC000027712947	561879905	/nfs/dbraw/zinc/87/99/05/561879905.db2.gz	WVIKBEPPBZWZDN-ZEQRLZLVSA-N	-3	0	661.651	0.997	1	30		KCEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[n-]2)C(=O)[O-])C(=O)[O-])cc1	ZINC000027720988	561880637	/nfs/dbraw/zinc/88/06/37/561880637.db2.gz	DPSPMVODFYBBCW-ZEQRLZLVSA-N	-3	0	629.634	0.550	1	30		KCEFRL
C=C(CC[C@@]12O[C@H](C(=O)[O-])[C@@](O)(C(=O)[O-])[C@@](C(=O)[O-])(COC1=O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027732013	561881419	/nfs/dbraw/zinc/88/14/19/561881419.db2.gz	OXFZSUIJRJPEJF-DRWMRNJDSA-N	-3	0	536.486	0.526	1	30		KCEFRL
C=C(CC[C@]1(C(N)=O)O[C@H](C(=O)[O-])[C@@](O)(C(=O)[O-])[C@](COC(C)=O)(C(=O)[O-])O1)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027732609	561881469	/nfs/dbraw/zinc/88/14/69/561881469.db2.gz	CLZXIGAYWXBXMP-BQOAOJAZSA-N	-3	0	595.554	0.017	1	30		KCEFRL
C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000027985842	561892268	/nfs/dbraw/zinc/89/22/68/561892268.db2.gz	RLULVYIJVYLXRN-GSDHBNRESA-N	-4	0	720.692	0.310	1	30		KCEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000027988541	561892671	/nfs/dbraw/zinc/89/26/71/561892671.db2.gz	MHXPDCHRBQBTCI-QKDODKLFSA-N	-4	0	734.719	0.618	1	30		KCEFRL
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCC(=O)[O-])C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000028712757	561953299	/nfs/dbraw/zinc/95/32/99/561953299.db2.gz	AMWAGADWEXNAMX-NIDCRGGTSA-N	-2	0	570.709	0.937	1	30		KCEFRL
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CC(=O)[O-])CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-]	ZINC000029063280	561996167	/nfs/dbraw/zinc/99/61/67/561996167.db2.gz	PPPZWJMMQOVUBB-SBLKTFAYSA-O	-2	0	665.086	0.338	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(C)=O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029214148	562006231	/nfs/dbraw/zinc/00/62/31/562006231.db2.gz	XVJDYGZYSUHJJS-JCCMDRTQSA-N	-2	0	536.530	0.209	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C[N-]S(=O)(=O)C(F)(F)F)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029214931	562006403	/nfs/dbraw/zinc/00/64/03/562006403.db2.gz	WLBPTPLVYUBWNQ-OYIKLAANSA-N	-3	0	655.597	0.059	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](COC)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029216295	562006429	/nfs/dbraw/zinc/00/64/29/562006429.db2.gz	BRRMALNHCZFHQD-MBMTYTAQSA-N	-2	0	538.546	0.266	1	30		KCEFRL
C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(=O)[N-]OC)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC	ZINC000029396936	562018827	/nfs/dbraw/zinc/01/88/27/562018827.db2.gz	YSXVHWIEVUTODT-ITBLURSFSA-N	-2	0	536.490	0.647	1	30		KCEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000029397166	562018837	/nfs/dbraw/zinc/01/88/37/562018837.db2.gz	QPBXXLUPIULPKR-CCDWMCETSA-N	-4	0	735.707	0.304	1	30		KCEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000029399446	562019294	/nfs/dbraw/zinc/01/92/94/562019294.db2.gz	KNOINSLORCVBMA-VXKWHMMOSA-N	-3	0	606.592	0.955	1	30		KCEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000029399449	562019354	/nfs/dbraw/zinc/01/93/54/562019354.db2.gz	KNOINSLORCVBMA-FCHUYYIVSA-N	-3	0	606.592	0.955	1	30		KCEFRL
CC[C@H](C)[C@H](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	ZINC000029462668	562023357	/nfs/dbraw/zinc/02/33/57/562023357.db2.gz	RYRMIVLXJDOCRL-FLKCQLHMSA-N	-2	0	530.644	0.013	1	30		KCEFRL
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000029471912	562025632	/nfs/dbraw/zinc/02/56/32/562025632.db2.gz	UUVHCWYURYQGNG-KMDXXIMOSA-N	-4	0	721.680	0.262	1	30		KCEFRL
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000029471920	562025634	/nfs/dbraw/zinc/02/56/34/562025634.db2.gz	UUVHCWYURYQGNG-TZRRMPRUSA-N	-4	0	721.680	0.262	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CN(c5ccccc5)C4=O)CS[C@H]23)cs1	ZINC000029489563	562029175	/nfs/dbraw/zinc/02/91/75/562029175.db2.gz	YHLCDZBSXNGCEP-NHNJSFFOSA-N	-2	0	526.556	0.615	1	30		KCEFRL
Cc1cc(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\[O-])c5csc(N)n5)[C@H]4SC3)C2=O)no1	ZINC000029546520	562029998	/nfs/dbraw/zinc/02/99/98/562029998.db2.gz	IBELZXGUXIROLP-MDEBBRRWSA-N	-2	0	545.559	0.302	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5ccc(O)c(O)c5)C4=O)CS[C@H]23)cs1	ZINC000029548729	562030483	/nfs/dbraw/zinc/03/04/83/562030483.db2.gz	AIZAPSKNGZXXIV-MHGOTNFZSA-N	-2	0	572.581	0.417	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4/CN(c5ccccc5)C4=O)CS[C@H]23)cs1	ZINC000029551558	562031208	/nfs/dbraw/zinc/03/12/08/562031208.db2.gz	YHLCDZBSXNGCEP-GKSZTSEBSA-N	-2	0	526.556	0.615	1	30		KCEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029551714	562031151	/nfs/dbraw/zinc/03/11/51/562031151.db2.gz	WYETVOHBVJKJQN-IEFSCDDCSA-N	-2	0	655.672	0.750	1	30		KCEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029555222	562031933	/nfs/dbraw/zinc/03/19/33/562031933.db2.gz	CUBVMSABVBKYMG-OHSXHVKISA-N	-3	0	713.708	0.595	1	30		KCEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029567589	562034800	/nfs/dbraw/zinc/03/48/00/562034800.db2.gz	ORWQGKKDAYYLCI-NDFMAXOISA-N	-2	0	594.610	0.963	1	30		KCEFRL
O=C([O-])CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)[O-]	ZINC000040812311	562079879	/nfs/dbraw/zinc/07/98/79/562079879.db2.gz	UMOGCSYPISQRIX-ROUUACIJSA-N	-2	0	515.544	0.496	1	30		KCEFRL
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(F)cc(OC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1F	ZINC000043300223	562647417	/nfs/dbraw/zinc/64/74/17/562647417.db2.gz	XXJUPHLAXIZYKL-HNNXBMFYSA-N	-2	0	576.549	0.520	1	30		KCEFRL
O=C([O-])CCC(=O)OCC1=CC(=O)C(CCC2=CC(=O)C(COC(=O)CCC(=O)[O-])=CC2=O)=CC1=O	ZINC000044246910	562652706	/nfs/dbraw/zinc/65/27/06/562652706.db2.gz	KLXVTPFYCOKXST-UHFFFAOYSA-N	-2	0	502.428	0.592	1	30		KCEFRL
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(F)cc(NC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1F	ZINC000044246942	562652717	/nfs/dbraw/zinc/65/27/17/562652717.db2.gz	IFQNEOQLCIFKCF-HNNXBMFYSA-N	-2	0	575.565	0.553	1	30		KCEFRL
Cc1nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(=O)c(O)cn4O)c4csc(N)n4)[C@H]3CS2)sc1CC(=O)[O-]	ZINC000049627161	562667497	/nfs/dbraw/zinc/66/74/97/562667497.db2.gz	CDVRFBGCECZUCK-IQMBWOEHSA-N	-2	0	709.766	0.674	1	30		KCEFRL
Nc1nc(/C(=N\[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@H]23)c(Cl)s1	ZINC000049694666	562669597	/nfs/dbraw/zinc/66/95/97/562669597.db2.gz	OBZREKINKKRXQH-IEWLRHSUSA-N	-2	0	590.094	0.691	1	30		KCEFRL
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCC#CC(N)=O	ZINC000049709071	562671228	/nfs/dbraw/zinc/67/12/28/562671228.db2.gz	CWSHRYBQVIQWGM-UNERYHBUSA-N	-2	0	534.506	0.298	1	30		KCEFRL
Cc1nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(=O)c(O)cn4O)c4csc(N)n4)[C@H]3CS2)sc1C(=O)[O-]	ZINC000049733959	562673358	/nfs/dbraw/zinc/67/33/58/562673358.db2.gz	MICJGBBKXDTATK-OZJJMYNQSA-N	-2	0	695.739	0.745	1	30		KCEFRL
N#CCCCCCCSc1nc2c(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	ZINC000049771764	562678364	/nfs/dbraw/zinc/67/83/64/562678364.db2.gz	HFPAUYXBQMWGQY-XNIJJKJLSA-N	-4	0	648.421	0.937	1	30		KCEFRL
C=CCCCCSc1nc2c(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	ZINC000049774563	562678633	/nfs/dbraw/zinc/67/86/33/562678633.db2.gz	KRRPTHAVXCQYOV-SDBHATRESA-N	-4	0	621.395	0.819	1	30		KCEFRL
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785201	562683937	/nfs/dbraw/zinc/68/39/37/562683937.db2.gz	RXXMLCRJSLVSTR-CGEWXTDFSA-N	-3	0	541.416	0.702	1	30		KCEFRL
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785202	562683931	/nfs/dbraw/zinc/68/39/31/562683931.db2.gz	RXXMLCRJSLVSTR-SDBHATRESA-N	-3	0	541.416	0.702	1	30		KCEFRL
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1	ZINC000049807196	562686379	/nfs/dbraw/zinc/68/63/79/562686379.db2.gz	ODPNNMGLRWFDLB-CEERYBPPSA-N	-3	0	693.673	0.530	1	30		KCEFRL
C=CCCNC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000049833031	562687390	/nfs/dbraw/zinc/68/73/90/562687390.db2.gz	IVFFFSNXAIYOLH-QKDODKLFSA-N	-2	0	708.750	0.584	1	30		KCEFRL
C=CCCNC(=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	ZINC000049841453	562688378	/nfs/dbraw/zinc/68/83/78/562688378.db2.gz	WWWLTAPGKPIGQV-QKDODKLFSA-N	-2	0	708.750	0.584	1	30		KCEFRL
C=CCCCCN(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	ZINC000049898720	562692766	/nfs/dbraw/zinc/69/27/66/562692766.db2.gz	RILJQLBRYUMTTH-SDHOMARFSA-N	-2	0	682.712	0.157	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/CNS(=O)(=O)c4ccccc4)CS[C@H]23)c(Cl)s1	ZINC000058482489	562698067	/nfs/dbraw/zinc/69/80/67/562698067.db2.gz	UBKUMWIORHVTDJ-UYPKMIPRSA-N	-2	0	599.072	0.830	1	30		KCEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/CNS(=O)(=O)c4cccnc4)CS[C@H]23)c(Cl)s1	ZINC000058482530	562698070	/nfs/dbraw/zinc/69/80/70/562698070.db2.gz	RAFCOILQKHOBGN-AIWUHNDLSA-N	-2	0	600.060	0.225	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CC3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000058501988	562698237	/nfs/dbraw/zinc/69/82/37/562698237.db2.gz	QKYLAHILVJSRAT-GEHHKPNGSA-N	-3	0	621.592	0.600	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000058501992	562698307	/nfs/dbraw/zinc/69/83/07/562698307.db2.gz	CLRGPOUAIAOHLF-APSMDNHXSA-N	-3	0	594.566	0.665	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)C(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000058534596	562698726	/nfs/dbraw/zinc/69/87/26/562698726.db2.gz	QFKDTIQOWPCHHC-UIIPNRJXSA-N	-3	0	608.593	0.911	1	30		KCEFRL
Cc1ccccc1-c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058581615	562699826	/nfs/dbraw/zinc/69/98/26/562699826.db2.gz	RJIXXXSBMXYPMA-GUQHISFFSA-N	-2	0	623.608	0.556	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000058627616	562701169	/nfs/dbraw/zinc/70/11/69/562701169.db2.gz	AQQPHHGMCCOLOS-WIKWPNRWSA-N	-3	0	595.554	0.068	1	30		KCEFRL
CCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC)C(C)C	ZINC000072127024	562725632	/nfs/dbraw/zinc/72/56/32/562725632.db2.gz	FAKYTRKKTVUAEG-WCYRKSIYSA-N	-2	0	684.728	0.299	1	30		KCEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21	ZINC000072172159	562730633	/nfs/dbraw/zinc/73/06/33/562730633.db2.gz	NVHRBQOZEMFKLD-GIFXNVAJSA-N	-3	0	647.641	0.940	1	30		KCEFRL
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]5O)[C@@H](OS(=O)(=O)[O-])CC[C@]4(CO)[C@H]3CC[C@]12C	ZINC000082117850	562738910	/nfs/dbraw/zinc/73/89/10/562738910.db2.gz	WUJFWRYOPRJJBL-YFWYBDIGSA-N	-2	0	656.769	0.614	1	30		KCEFRL
C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	ZINC000095538191	562754574	/nfs/dbraw/zinc/75/45/74/562754574.db2.gz	OMJRRQBPMDOUQI-PSFRZWORSA-N	-2	0	747.628	0.498	1	30		KCEFRL
C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	ZINC000095538227	562754609	/nfs/dbraw/zinc/75/46/09/562754609.db2.gz	HTBHEBXQYUKBCE-SVINYGLDSA-N	-2	0	745.612	0.706	1	30		KCEFRL
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095541545	562756181	/nfs/dbraw/zinc/75/61/81/562756181.db2.gz	YGJHULNBGIKILH-QORCZRPOSA-N	-2	0	784.980	0.802	1	30		KCEFRL
CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000095541922	562756403	/nfs/dbraw/zinc/75/64/03/562756403.db2.gz	OCOBCNSCMQEORE-WZEWUOQTSA-N	-2	0	744.321	0.453	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095542377	562756694	/nfs/dbraw/zinc/75/66/94/562756694.db2.gz	CCWCNFXWIIKZSR-SVRWJPLYSA-N	-3	0	770.597	0.158	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095542378	562756686	/nfs/dbraw/zinc/75/66/86/562756686.db2.gz	CCWCNFXWIIKZSR-NWUXAIAXSA-N	-3	0	770.597	0.158	1	30		KCEFRL
CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c6csc(N)n6)[C@H]5SC4)cn(CCF)c3c2F)CC1	ZINC000095543084	562757068	/nfs/dbraw/zinc/75/70/68/562757068.db2.gz	ZIAKWYGZVDCGNH-RIXVRFOUSA-N	-2	0	808.774	0.441	1	30		KCEFRL
CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c6csc(N)n6)[C@@H]5SC4)cn(CCF)c3c2F)CC1	ZINC000095543085	562757085	/nfs/dbraw/zinc/75/70/85/562757085.db2.gz	ZIAKWYGZVDCGNH-GJPDZAEFSA-N	-2	0	808.774	0.441	1	30		KCEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095543563	562757378	/nfs/dbraw/zinc/75/73/78/562757378.db2.gz	CSWPZICAVWHBCE-ZZOXDLJQSA-N	-3	0	786.946	0.332	1	30	in-vivo	KCEFRL
CCOC(=O)c1nc2cc(O)c(=O)cc-2[n-]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000095544696	562757796	/nfs/dbraw/zinc/75/77/96/562757796.db2.gz	FAYIUVBPDRALHZ-ZZAHKKOZSA-N	-3	0	744.721	0.009	1	30		KCEFRL
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)c2c(C#N)c(O)c([O-])cc21	ZINC000095545455	562758084	/nfs/dbraw/zinc/75/80/84/562758084.db2.gz	RPOHOIFJJRLQOR-QDWPDPLHSA-N	-3	0	740.733	0.095	1	30		KCEFRL
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)c2c(C#N)c(O)c([O-])cc21	ZINC000095545456	562758057	/nfs/dbraw/zinc/75/80/57/562758057.db2.gz	RPOHOIFJJRLQOR-RUGFBDIRSA-N	-3	0	740.733	0.095	1	30		KCEFRL
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)CC4)CS[C@H]23)cs1	ZINC000095545489	562758115	/nfs/dbraw/zinc/75/81/15/562758115.db2.gz	OGEOHURXJVTLEQ-OLHVPTSWSA-N	-3	0	814.787	0.715	1	30		KCEFRL
Nc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(=O)c(O)c[nH]5)o4)c4csc(N)n4)[C@H]3SC2)s1	ZINC000095545533	562758151	/nfs/dbraw/zinc/75/81/51/562758151.db2.gz	PLGFWTREUVNZLP-VRIPWNQSSA-N	-2	0	751.836	0.647	1	30		KCEFRL
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[nH]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)[O-])cc4)CS[C@H]23)cs1	ZINC000095547293	562758673	/nfs/dbraw/zinc/75/86/73/562758673.db2.gz	RHFAVKQFXYSKDW-QFQXNSOFSA-O	-2	0	788.848	0.585	1	30		KCEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095588061	562774536	/nfs/dbraw/zinc/77/45/36/562774536.db2.gz	CSWPZICAVWHBCE-CYVYJVGMSA-N	-3	0	786.946	0.332	1	30		KCEFRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000095607482	562782842	/nfs/dbraw/zinc/78/28/42/562782842.db2.gz	KKARDAXEDIBKSP-DWSCTRPLSA-N	-2	0	803.797	0.654	1	30		KCEFRL
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)c2c(Cl)c(O)c([O-])cc21	ZINC000095610428	562784417	/nfs/dbraw/zinc/78/44/17/562784417.db2.gz	HUVCVUUXYJLSJK-MZWNPSIRSA-N	-3	0	750.168	0.877	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095610526	562784454	/nfs/dbraw/zinc/78/44/54/562784454.db2.gz	DUKQZJKEHYDVED-TVDMCVMJSA-N	-3	0	735.573	0.200	1	30		KCEFRL
Cc1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(=O)c(O)c[nH]5)o4)c4csc(N)n4)[C@H]3SC2)n2nc(CO)nc2n1	ZINC000095610761	562784575	/nfs/dbraw/zinc/78/45/75/562784575.db2.gz	MSPQYXTWSBCZRC-XINSDXDPSA-N	-2	0	814.870	0.452	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095611036	562784768	/nfs/dbraw/zinc/78/47/68/562784768.db2.gz	DUKQZJKEHYDVED-QBNAQTRZSA-N	-3	0	735.573	0.200	1	30		KCEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCS)C(=O)[O-]	ZINC000095612308	562785363	/nfs/dbraw/zinc/78/53/63/562785363.db2.gz	FCQSTNHLUJUGNR-VJDHFPLPSA-N	-3	0	800.973	0.722	1	30		KCEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5[C@@H](O)[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)CC3)cc21	ZINC000095613228	562786188	/nfs/dbraw/zinc/78/61/88/562786188.db2.gz	ZVMIWJLWWYJUKH-XJPLQMONSA-N	-2	0	791.786	0.339	1	30		KCEFRL
CCOC(=O)c1nc2cc(O)c(=O)cc-2[n-]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000095614605	562786731	/nfs/dbraw/zinc/78/67/31/562786731.db2.gz	FAYIUVBPDRALHZ-TYWSUKKTSA-N	-3	0	744.721	0.009	1	30		KCEFRL
CCCCC/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-]	ZINC000096014548	574417159	/nfs/dbraw/zinc/41/71/59/574417159.db2.gz	CPSDNAXXKWVYIY-GSSOBDOWSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
CCC/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-]	ZINC000096085218	574417182	/nfs/dbraw/zinc/41/71/82/574417182.db2.gz	HOQIPZYVEOMJGX-FPWOLYQWSA-N	-4	0	889.708	0.577	1	30	endogenous,in-man	KCEFRL
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](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100753951	562807291	/nfs/dbraw/zinc/80/72/91/562807291.db2.gz	GCIJODSHNHYEEA-WENUCMHSSA-N	-2	0	582.631	0.425	1	30		KCEFRL
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](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100753957	562807294	/nfs/dbraw/zinc/80/72/94/562807294.db2.gz	GCIJODSHNHYEEA-PBPZTLIESA-N	-2	0	582.631	0.425	1	30		KCEFRL
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](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100753964	562807326	/nfs/dbraw/zinc/80/73/26/562807326.db2.gz	GCIJODSHNHYEEA-LNGAROENSA-N	-2	0	582.631	0.425	1	30		KCEFRL
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](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100753968	562807317	/nfs/dbraw/zinc/80/73/17/562807317.db2.gz	GCIJODSHNHYEEA-WSDZAKRRSA-N	-2	0	582.631	0.425	1	30		KCEFRL
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](CS(=O)(=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754377	562807608	/nfs/dbraw/zinc/80/76/08/562807608.db2.gz	XNCUQUMSNVUULG-SWHKYAELSA-N	-2	0	598.630	0.091	1	30		KCEFRL
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](CS(=O)(=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754383	562807562	/nfs/dbraw/zinc/80/75/62/562807562.db2.gz	XNCUQUMSNVUULG-WJBMPOMYSA-N	-2	0	598.630	0.091	1	30		KCEFRL
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](CS(=O)(=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754388	562807585	/nfs/dbraw/zinc/80/75/85/562807585.db2.gz	XNCUQUMSNVUULG-PHQIYCKQSA-N	-2	0	598.630	0.091	1	30		KCEFRL
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](CS(=O)(=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754391	562807615	/nfs/dbraw/zinc/80/76/15/562807615.db2.gz	XNCUQUMSNVUULG-JUUUHTCISA-N	-2	0	598.630	0.091	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)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-]	ZINC000101036483	562808870	/nfs/dbraw/zinc/80/88/70/562808870.db2.gz	NOATVLJKBKPKSY-GBOINDHRSA-N	-2	0	612.661	0.831	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)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-]	ZINC000101036485	562808853	/nfs/dbraw/zinc/80/88/53/562808853.db2.gz	NOATVLJKBKPKSY-ATFCVKEKSA-N	-2	0	612.661	0.831	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)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-]	ZINC000101036486	562808845	/nfs/dbraw/zinc/80/88/45/562808845.db2.gz	NOATVLJKBKPKSY-HOTRLIPVSA-N	-2	0	612.661	0.831	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)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-]	ZINC000101036488	562808861	/nfs/dbraw/zinc/80/88/61/562808861.db2.gz	NOATVLJKBKPKSY-LLESYXQASA-N	-2	0	612.661	0.831	1	30		KCEFRL
CN(C)c1cc(NC(=O)CN2CCSCC2)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-]	ZINC000101186682	562809751	/nfs/dbraw/zinc/80/97/51/562809751.db2.gz	VUKNISGQKWSNIG-AXFQPOKPSA-N	-2	0	615.709	0.017	1	30		KCEFRL
CN(C)c1cc(NC(=O)CN2CCSCC2)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-]	ZINC000101186685	562809754	/nfs/dbraw/zinc/80/97/54/562809754.db2.gz	VUKNISGQKWSNIG-UAGKTBOXSA-N	-2	0	615.709	0.017	1	30		KCEFRL
CN(C)c1cc(NC(=O)CN2CCSCC2)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-]	ZINC000101186688	562809767	/nfs/dbraw/zinc/80/97/67/562809767.db2.gz	VUKNISGQKWSNIG-OKYWTRNGSA-N	-2	0	615.709	0.017	1	30		KCEFRL
CN(C)c1cc(NC(=O)CN2CCSCC2)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-]	ZINC000101186692	562809757	/nfs/dbraw/zinc/80/97/57/562809757.db2.gz	VUKNISGQKWSNIG-WOTXACPJSA-N	-2	0	615.709	0.017	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)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	ZINC000101271794	562810121	/nfs/dbraw/zinc/81/01/21/562810121.db2.gz	OOWJRWQIPNFVDT-UFUGCNIASA-N	-2	0	584.626	0.077	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)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	ZINC000101271795	562810109	/nfs/dbraw/zinc/81/01/09/562810109.db2.gz	OOWJRWQIPNFVDT-QMTMLYAGSA-N	-2	0	584.626	0.077	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)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	ZINC000101271796	562810092	/nfs/dbraw/zinc/81/00/92/562810092.db2.gz	OOWJRWQIPNFVDT-IKESZBAYSA-N	-2	0	584.626	0.077	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)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	ZINC000101271797	562810096	/nfs/dbraw/zinc/81/00/96/562810096.db2.gz	OOWJRWQIPNFVDT-IETKXLQSSA-N	-2	0	584.626	0.077	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)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-]	ZINC000101377163	562810493	/nfs/dbraw/zinc/81/04/93/562810493.db2.gz	MXRQIJFAHYXQPW-WXJIZGHZSA-N	-3	0	618.690	0.892	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)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-]	ZINC000101377166	562810487	/nfs/dbraw/zinc/81/04/87/562810487.db2.gz	MXRQIJFAHYXQPW-SSIBWCELSA-N	-3	0	618.690	0.892	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)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-]	ZINC000101377168	562810497	/nfs/dbraw/zinc/81/04/97/562810497.db2.gz	MXRQIJFAHYXQPW-JFLYLJPZSA-N	-3	0	618.690	0.892	1	30		KCEFRL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)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-]	ZINC000101377169	562810466	/nfs/dbraw/zinc/81/04/66/562810466.db2.gz	MXRQIJFAHYXQPW-ISIOAQNYSA-N	-3	0	618.690	0.892	1	30		KCEFRL
CCN(CC)c1cc(N)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-]	ZINC000101767106	562812126	/nfs/dbraw/zinc/81/21/26/562812126.db2.gz	ISDBIGNADBFBSP-FNIINHEVSA-N	-2	0	500.552	0.392	1	30		KCEFRL
CCN(CC)c1cc(N)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-]	ZINC000101767114	562812105	/nfs/dbraw/zinc/81/21/05/562812105.db2.gz	ISDBIGNADBFBSP-GSFHAFSHSA-N	-2	0	500.552	0.392	1	30		KCEFRL
CCN(CC)c1cc(N)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-]	ZINC000101767119	562812143	/nfs/dbraw/zinc/81/21/43/562812143.db2.gz	ISDBIGNADBFBSP-OXLSRCBUSA-N	-2	0	500.552	0.392	1	30		KCEFRL
CCN(CC)c1cc(N)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-]	ZINC000101767124	562812120	/nfs/dbraw/zinc/81/21/20/562812120.db2.gz	ISDBIGNADBFBSP-LTIXMIGUSA-N	-2	0	500.552	0.392	1	30		KCEFRL
CCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	ZINC000105522158	562825412	/nfs/dbraw/zinc/82/54/12/562825412.db2.gz	FROVZAQWMOPHHD-XZDPQHSOSA-N	-2	0	515.393	1.056	1	30		KCEFRL
CCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	ZINC000105522161	562825390	/nfs/dbraw/zinc/82/53/90/562825390.db2.gz	FROVZAQWMOPHHD-UKMLZYKCSA-N	-2	0	515.393	1.056	1	30		KCEFRL
NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@@H](CC(=O)[O-])NC(=O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1	ZINC000150345482	562843182	/nfs/dbraw/zinc/84/31/82/562843182.db2.gz	JNKZDIBIDJQPGC-RBZQAINGSA-N	-5	0	873.709	0.947	1	30	in-vivo	KCEFRL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]4C[C@@H]2C3)s1	ZINC000150545021	562844364	/nfs/dbraw/zinc/84/43/64/562844364.db2.gz	BZSWDLFLVNICSO-LFVHFPGQSA-N	-2	0	690.757	0.554	1	30		KCEFRL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]4C[C@H]2C3)s1	ZINC000150545025	562844357	/nfs/dbraw/zinc/84/43/57/562844357.db2.gz	BZSWDLFLVNICSO-IRXAIPMHSA-N	-2	0	690.757	0.554	1	30		KCEFRL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]2C3)s1	ZINC000150545029	562844395	/nfs/dbraw/zinc/84/43/95/562844395.db2.gz	BZSWDLFLVNICSO-LPVWHBIISA-N	-2	0	690.757	0.554	1	30		KCEFRL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@H]2C3)s1	ZINC000150545033	562844392	/nfs/dbraw/zinc/84/43/92/562844392.db2.gz	BZSWDLFLVNICSO-RUTMPCBXSA-N	-2	0	690.757	0.554	1	30		KCEFRL
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+]([C@H](Cc3ccccc3)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	ZINC000150595667	562846613	/nfs/dbraw/zinc/84/66/13/562846613.db2.gz	TYCHKAUZEONICT-LADCKBOFSA-O	-2	0	628.607	0.114	1	30		KCEFRL
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-4c3O)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150598197	562846801	/nfs/dbraw/zinc/84/68/01/562846801.db2.gz	IRHJLVVTSXKRQJ-NOTHYVFQSA-N	-4	0	687.669	0.143	1	30		KCEFRL
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-4c3O)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150598201	562846818	/nfs/dbraw/zinc/84/68/18/562846818.db2.gz	IRHJLVVTSXKRQJ-AVVCHQLBSA-N	-4	0	687.669	0.143	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c4cc(O)c(=O)cc-4[nH]3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150602533	562847336	/nfs/dbraw/zinc/84/73/36/562847336.db2.gz	XZHXVFAKTXCVJE-SLUSSRSSSA-N	-2	0	687.669	0.143	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c4cc(O)c(=O)cc-4[nH]3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150602537	562847328	/nfs/dbraw/zinc/84/73/28/562847328.db2.gz	XZHXVFAKTXCVJE-COQXAPQGSA-N	-2	0	687.669	0.143	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)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	ZINC000150611761	562848521	/nfs/dbraw/zinc/84/85/21/562848521.db2.gz	KKHQKUMQXCGIGX-FTEMKECZSA-N	-2	0	634.686	0.764	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)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	ZINC000150611765	562848488	/nfs/dbraw/zinc/84/84/88/562848488.db2.gz	KKHQKUMQXCGIGX-AGJUEJFYSA-N	-2	0	634.686	0.764	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)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	ZINC000150611767	562848525	/nfs/dbraw/zinc/84/85/25/562848525.db2.gz	KKHQKUMQXCGIGX-LOVDWHEKSA-N	-2	0	634.686	0.764	1	30		KCEFRL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)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	ZINC000150611770	562848506	/nfs/dbraw/zinc/84/85/06/562848506.db2.gz	KKHQKUMQXCGIGX-PHGNNPJVSA-N	-2	0	634.686	0.764	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CCC3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169318180	562856076	/nfs/dbraw/zinc/85/60/76/562856076.db2.gz	MTTXCEJVVUYKHZ-HIASAJCFSA-N	-3	0	635.619	0.991	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169318451	562856091	/nfs/dbraw/zinc/85/60/91/562856091.db2.gz	CLRGPOUAIAOHLF-QQWSCXSTSA-N	-3	0	594.566	0.665	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169319481	562856235	/nfs/dbraw/zinc/85/62/35/562856235.db2.gz	DORWMMMQWARLTH-MPWASSRHSA-N	-3	0	609.581	0.458	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169319595	562856270	/nfs/dbraw/zinc/85/62/70/562856270.db2.gz	ATOXCRGUCUZPSB-NQAVKVKHSA-N	-3	0	552.529	0.358	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(C)=O)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169319811	562856300	/nfs/dbraw/zinc/85/63/00/562856300.db2.gz	ZDTKVVYJPVMYES-HQHRJUFTSA-N	-3	0	580.539	0.275	1	30		KCEFRL
C#CCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(NOCc3ccccc3)nc2=O)[C@H](O)[C@@H]1O	ZINC000169328404	562858311	/nfs/dbraw/zinc/85/83/11/562858311.db2.gz	LTKKGIQRAKNART-NXWXRZEISA-N	-3	0	641.356	0.797	1	30		KCEFRL
C#CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(NOCc3ccccc3)nc2=O)[C@H](O)[C@@H]1O	ZINC000169328406	562858326	/nfs/dbraw/zinc/85/83/26/562858326.db2.gz	UHMCRGZAOAAOPQ-VBSBHUPXSA-N	-3	0	655.383	1.187	1	30		KCEFRL
N#CC(CCONc1ccn([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)(c1ccccc1)c1ccccc1	ZINC000169340962	562860698	/nfs/dbraw/zinc/86/06/98/562860698.db2.gz	YWGARZGMLXLDKP-JMJGKCIBSA-N	-3	0	718.442	1.449	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCC(=O)[O-])[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169360584	562864159	/nfs/dbraw/zinc/86/41/59/562864159.db2.gz	GTTRVVKWBBJMHP-UJJKVCDRSA-N	-4	0	638.575	0.120	1	30		KCEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5[C@@H](O)[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)[C@@H](C)C3)c(F)c21	ZINC000169362704	562864282	/nfs/dbraw/zinc/86/42/82/562864282.db2.gz	MRLRXDAAJUBNKX-DVQFCSAFSA-N	-2	0	823.803	0.867	1	30		KCEFRL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@H]([NH+](C)C)[C@@H]3C[C@@H]4C(=C([O-])c5c(O)cccc5[C@@]4(C)O)C(=O)[C@@]3(O)C2=O)cc1	ZINC000169363214	562864313	/nfs/dbraw/zinc/86/43/13/562864313.db2.gz	VXEGBVZEEOLNNU-HNSVNCSOSA-N	-3	0	670.697	0.311	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC3CC3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169364540	562864397	/nfs/dbraw/zinc/86/43/97/562864397.db2.gz	RFMWXENELMWESH-HIASAJCFSA-N	-3	0	635.619	0.848	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)C(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169364713	562864408	/nfs/dbraw/zinc/86/44/08/562864408.db2.gz	QFKDTIQOWPCHHC-JKYIQJARSA-N	-3	0	608.593	0.911	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169365500	562864447	/nfs/dbraw/zinc/86/44/47/562864447.db2.gz	KCMGFZYIWYWQTG-JKYIQJARSA-N	-3	0	623.608	0.846	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCOC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372156	562864827	/nfs/dbraw/zinc/86/48/27/562864827.db2.gz	WHOKVHJPUKMFTM-VGXJNCPYSA-N	-3	0	638.619	0.682	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)N(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372160	562864841	/nfs/dbraw/zinc/86/48/41/562864841.db2.gz	VOUJLJPJZLJMEQ-MPWASSRHSA-N	-3	0	609.581	0.410	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372202	562864825	/nfs/dbraw/zinc/86/48/25/562864825.db2.gz	PRXQECLWBLCAGL-COFBPVOUSA-N	-3	0	596.538	0.495	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372398	562864845	/nfs/dbraw/zinc/86/48/45/562864845.db2.gz	VKDSRCSPKCHTAW-MPWASSRHSA-N	-3	0	610.565	0.885	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372413	562864855	/nfs/dbraw/zinc/86/48/55/562864855.db2.gz	AQQPHHGMCCOLOS-COFBPVOUSA-N	-3	0	595.554	0.068	1	30		KCEFRL
CCC/C=C/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-]	ZINC000195437816	562871865	/nfs/dbraw/zinc/87/18/65/562871865.db2.gz	ZJAOOWSXDZXDNB-NZFXDBKFSA-N	-4	0	887.692	0.024	1	30		KCEFRL
CCC/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-]	ZINC000196513291	574419699	/nfs/dbraw/zinc/41/96/99/574419699.db2.gz	HOQIPZYVEOMJGX-IHSPKYIUSA-N	-4	0	889.708	0.577	1	30	endogenous,in-man	KCEFRL
CCC/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]1C[P@@](=O)([O-])O	ZINC000197688160	574419696	/nfs/dbraw/zinc/41/96/96/574419696.db2.gz	YHRBHCTXYJGORE-RUVWFLGRSA-N	-3	0	887.736	0.893	1	30	endogenous,in-man	KCEFRL
CCC/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]1C[P@@](=O)([O-])O	ZINC000230025013	574420170	/nfs/dbraw/zinc/42/01/70/574420170.db2.gz	YHRBHCTXYJGORE-ICHQUJACSA-N	-3	0	887.736	0.893	1	30	endogenous,in-vitro	KCEFRL
CCC/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]1C[P@@](=O)([O-])O	ZINC000230025021	574420155	/nfs/dbraw/zinc/42/01/55/574420155.db2.gz	YHRBHCTXYJGORE-XXVWBLOUSA-N	-3	0	887.736	0.893	1	30	endogenous,in-man	KCEFRL
CCCCC/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-]	ZINC000230025300	574420196	/nfs/dbraw/zinc/42/01/96/574420196.db2.gz	CPSDNAXXKWVYIY-SEWPMTJZSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
CCCCC/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-]	ZINC000230025304	574420197	/nfs/dbraw/zinc/42/01/97/574420197.db2.gz	CPSDNAXXKWVYIY-IBADABMHSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
CCCCC/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-]	ZINC000230025308	574420193	/nfs/dbraw/zinc/42/01/93/574420193.db2.gz	CPSDNAXXKWVYIY-ZDLFMRRQSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
CCCCC/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-]	ZINC000230025313	574420195	/nfs/dbraw/zinc/42/01/95/574420195.db2.gz	CPSDNAXXKWVYIY-GDJAACNLSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NC3CCC3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000253640970	562882556	/nfs/dbraw/zinc/88/25/56/562882556.db2.gz	MTTXCEJVVUYKHZ-SRRYYPBVSA-N	-3	0	635.619	0.991	1	30		KCEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000253644037	562882586	/nfs/dbraw/zinc/88/25/86/562882586.db2.gz	DORWMMMQWARLTH-LFBDMGOMSA-N	-3	0	609.581	0.458	1	30		KCEFRL
CCCCC/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-]	ZINC000255967522	574421927	/nfs/dbraw/zinc/42/19/27/574421927.db2.gz	CPSDNAXXKWVYIY-MJNJNHSPSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
CCCCC/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-]	ZINC000255967523	574421928	/nfs/dbraw/zinc/42/19/28/574421928.db2.gz	CPSDNAXXKWVYIY-SQLDYBRVSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
CCCCC/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-]	ZINC000255967524	574421924	/nfs/dbraw/zinc/42/19/24/574421924.db2.gz	CPSDNAXXKWVYIY-VKQBLCATSA-N	-4	0	891.724	0.801	1	30	endogenous,in-man	KCEFRL
[N-]=[N+]=Nc1nc2c3ncn(c2=O)[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OCCCCn13)[C@@H](O)[C@H]2O	ZINC000299836671	562887278	/nfs/dbraw/zinc/88/72/78/562887278.db2.gz	OIYDUXHNCXCYGC-QYVSTXNMSA-N	-2	0	523.292	0.198	1	30		KCEFRL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@H]2C(C(=O)[O-])=C(Cn3ccc4cc(=O)c(O)cc-4c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000377819927	562896108	/nfs/dbraw/zinc/89/61/08/562896108.db2.gz	QHBMNFNBFDKKQG-SJMSACPDSA-N	-2	0	627.657	1.162	1	30		KCEFRL
CCCC[S@@+](N)(=O)CC[C@@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377836292	562896222	/nfs/dbraw/zinc/89/62/22/562896222.db2.gz	ZPSZGEHMJRLONZ-CUPYOXQXSA-O	-2	0	517.592	1.150	1	30		KCEFRL
CCCC[S@+](N)(=O)CC[C@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377836293	562896236	/nfs/dbraw/zinc/89/62/36/562896236.db2.gz	ZPSZGEHMJRLONZ-FGAOGKJBSA-O	-2	0	517.592	1.150	1	30		KCEFRL
CCCC[S@@+](N)(=O)CC[C@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377836294	562896215	/nfs/dbraw/zinc/89/62/15/562896215.db2.gz	ZPSZGEHMJRLONZ-IZNSARCZSA-O	-2	0	517.592	1.150	1	30		KCEFRL
CCCC[S@+](N)(=O)CC[C@@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377836295	562896224	/nfs/dbraw/zinc/89/62/24/562896224.db2.gz	ZPSZGEHMJRLONZ-RJDSNXINSA-O	-2	0	517.592	1.150	1	30		KCEFRL
CCC[S@+](N)(=O)CC[C@@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377848886	562896477	/nfs/dbraw/zinc/89/64/77/562896477.db2.gz	DKFAIYOBKZZOEE-GEFOQTLXSA-O	-2	0	503.565	0.760	1	30		KCEFRL
CCC[S@+](N)(=O)CC[C@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377848887	562896426	/nfs/dbraw/zinc/89/64/26/562896426.db2.gz	DKFAIYOBKZZOEE-HXQCJVTRSA-O	-2	0	503.565	0.760	1	30		KCEFRL
CCC[S@@+](N)(=O)CC[C@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377848888	562896450	/nfs/dbraw/zinc/89/64/50/562896450.db2.gz	DKFAIYOBKZZOEE-KEKDSOFASA-O	-2	0	503.565	0.760	1	30		KCEFRL
CCC[S@@+](N)(=O)CC[C@@H](NC(=O)C1=CCC(=NCc2cnc3nc(N)[nH]c(=O)c3n2)C=C1)C(=O)[O-]	ZINC000377848889	562896438	/nfs/dbraw/zinc/89/64/38/562896438.db2.gz	DKFAIYOBKZZOEE-QXPWRNTLSA-O	-2	0	503.565	0.760	1	30		KCEFRL
C=C/C=C(\CCC)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-]	ZINC000472490911	562896575	/nfs/dbraw/zinc/89/65/75/562896575.db2.gz	PCVJIPYCQSOPAC-YKJSIDGYSA-N	-4	0	889.708	0.577	1	30		KCEFRL