smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000003927078	561686806	/nfs/dbraw/zinc/68/68/06/561686806.db2.gz	LLDNNIYXWARBEB-YPZLOKHQSA-N	-2	1	720.821	-0.539	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)C(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000003947783	561690144	/nfs/dbraw/zinc/69/01/44/561690144.db2.gz	WZJHGCSWOYSTGN-WBAQKLHDSA-N	-2	1	728.756	-0.690	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000003986720	561692941	/nfs/dbraw/zinc/69/29/41/561692941.db2.gz	FOEYBHHGUJYFBZ-WBAQKLHDSA-N	-2	1	708.777	-0.646	1	0		KBAFML
O=c1c2ccccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989111	561693162	/nfs/dbraw/zinc/69/31/62/561693162.db2.gz	VNYFQXUDSXOXNV-HKUMRIAESA-N	-3	1	517.213	-0.036	1	0		KBAFML
O=c1c2ccccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989111	561693161	/nfs/dbraw/zinc/69/31/61/561693161.db2.gz	VNYFQXUDSXOXNV-HKUMRIAESA-N	-3	1	517.213	-0.036	1	0		KBAFML
Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004098014	571686246	/nfs/dbraw/zinc/68/62/46/571686246.db2.gz	ZAOGJXDWOQXFBW-ILXRZTDVSA-N	-3	1	574.551	-0.932	1	0	endogenous,in-man	KBAFML
Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004098015	571686024	/nfs/dbraw/zinc/68/60/24/571686024.db2.gz	ZAOGJXDWOQXFBW-QLFBSQMISA-N	-3	1	574.551	-0.932	1	0	endogenous,in-man	KBAFML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000004475127	561695011	/nfs/dbraw/zinc/69/50/11/561695011.db2.gz	RNGCVFCOKZEZFL-FTWQFJAYSA-N	-3	1	541.627	-0.976	1	0		KBAFML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000004475127	561695010	/nfs/dbraw/zinc/69/50/10/561695010.db2.gz	RNGCVFCOKZEZFL-FTWQFJAYSA-N	-3	1	541.627	-0.976	1	0		KBAFML
CSc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000008035084	561704270	/nfs/dbraw/zinc/70/42/70/561704270.db2.gz	XNOBOKJVOTYSJV-HGOUYRHRSA-N	-3	1	553.276	-0.907	1	0		KBAFML
CSc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000008035084	561704269	/nfs/dbraw/zinc/70/42/69/561704269.db2.gz	XNOBOKJVOTYSJV-HGOUYRHRSA-N	-3	1	553.276	-0.907	1	0		KBAFML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000008035102	561704319	/nfs/dbraw/zinc/70/43/19/561704319.db2.gz	RNGCVFCOKZEZFL-HAVMAKPUSA-N	-3	1	541.627	-0.976	1	0		KBAFML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000008035102	561704317	/nfs/dbraw/zinc/70/43/17/561704317.db2.gz	RNGCVFCOKZEZFL-HAVMAKPUSA-N	-3	1	541.627	-0.976	1	0		KBAFML
CSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(N)n1	ZINC000008036024	561704939	/nfs/dbraw/zinc/70/49/39/561704939.db2.gz	XNOBOKJVOTYSJV-KMPDEGCQSA-N	-3	1	553.276	-0.907	1	0		KBAFML
CSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(N)n1	ZINC000008036024	561704937	/nfs/dbraw/zinc/70/49/37/561704937.db2.gz	XNOBOKJVOTYSJV-KMPDEGCQSA-N	-3	1	553.276	-0.907	1	0		KBAFML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008552070	560209478	/nfs/dbraw/zinc/20/94/78/560209478.db2.gz	ZAOGJXDWOQXFBW-SOUVJXGZSA-N	-3	1	574.551	-0.932	1	0	endogenous,in-vitro	KBAFML
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCCC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000013471971	561714130	/nfs/dbraw/zinc/71/41/30/561714130.db2.gz	IVAWQGUZJQUSGR-INIZCTEOSA-N	-2	1	508.557	-0.195	1	0		KBAFML
O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCC[NH+]1CCOCC1	ZINC000013472254	561714231	/nfs/dbraw/zinc/71/42/31/561714231.db2.gz	XGNOULAOPXOUQS-KRWDZBQOSA-N	-2	1	509.512	-0.666	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000013795311	561729956	/nfs/dbraw/zinc/72/99/56/561729956.db2.gz	PYLZUSNEVWOCOT-JPLJXNOCSA-N	-2	1	508.572	-0.022	1	0		KBAFML
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]	ZINC000026404415	561789575	/nfs/dbraw/zinc/78/95/75/561789575.db2.gz	OFTGJYFRYFOIEG-ZMKOKQNLSA-N	-5	1	632.560	-0.657	1	0		KBAFML
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C[P@](=O)([O-])O)cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCC1=c2ccccc2=CCC1	ZINC000026569848	561797858	/nfs/dbraw/zinc/79/78/58/561797858.db2.gz	ONEYKIIVFWGAGF-VMPREFPWSA-N	-2	1	739.763	-0.023	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836685	561824530	/nfs/dbraw/zinc/82/45/30/561824530.db2.gz	QWYPRFOWQNPOKD-IRXDYDNUSA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836685	561824529	/nfs/dbraw/zinc/82/45/29/561824529.db2.gz	QWYPRFOWQNPOKD-IRXDYDNUSA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])cc21	ZINC000026836685	561824528	/nfs/dbraw/zinc/82/45/28/561824528.db2.gz	QWYPRFOWQNPOKD-IRXDYDNUSA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836688	561824489	/nfs/dbraw/zinc/82/44/89/561824489.db2.gz	QWYPRFOWQNPOKD-SJORKVTESA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836688	561824488	/nfs/dbraw/zinc/82/44/88/561824488.db2.gz	QWYPRFOWQNPOKD-SJORKVTESA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])cc21	ZINC000026836688	561824487	/nfs/dbraw/zinc/82/44/87/561824487.db2.gz	QWYPRFOWQNPOKD-SJORKVTESA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836692	561824469	/nfs/dbraw/zinc/82/44/69/561824469.db2.gz	QWYPRFOWQNPOKD-DLBZAZTESA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836692	561824468	/nfs/dbraw/zinc/82/44/68/561824468.db2.gz	QWYPRFOWQNPOKD-DLBZAZTESA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])cc21	ZINC000026836692	561824467	/nfs/dbraw/zinc/82/44/67/561824467.db2.gz	QWYPRFOWQNPOKD-DLBZAZTESA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836696	561824520	/nfs/dbraw/zinc/82/45/20/561824520.db2.gz	QWYPRFOWQNPOKD-IAGOWNOFSA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026836696	561824519	/nfs/dbraw/zinc/82/45/19/561824519.db2.gz	QWYPRFOWQNPOKD-IAGOWNOFSA-N	-4	1	652.450	-0.238	1	0		KBAFML
Cn1c(Cc2nc3cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])cc21	ZINC000026836696	561824518	/nfs/dbraw/zinc/82/45/18/561824518.db2.gz	QWYPRFOWQNPOKD-IAGOWNOFSA-N	-4	1	652.450	-0.238	1	0		KBAFML
CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-])C(=O)[O-]	ZINC000026837836	561824884	/nfs/dbraw/zinc/82/48/84/561824884.db2.gz	RAVFBPCQCJJOSK-BEACGEKWSA-N	-5	1	632.560	-0.657	1	0		KBAFML
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027417446	561857219	/nfs/dbraw/zinc/85/72/19/561857219.db2.gz	XQTYWVDKYJDQEQ-KPQYALRZSA-N	-2	1	585.614	-0.955	1	0		KBAFML
C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027420454	561857561	/nfs/dbraw/zinc/85/75/61/561857561.db2.gz	BJVNIODNPWPHJF-PXDAIIFMSA-N	-2	1	610.624	-0.864	1	0		KBAFML
CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000027422338	561857863	/nfs/dbraw/zinc/85/78/63/561857863.db2.gz	DHKYARZMIGFSDL-HZLPDVBGSA-N	-2	1	613.668	-0.319	1	0		KBAFML
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(C)C)C(N)=O	ZINC000027432238	561859506	/nfs/dbraw/zinc/85/95/06/561859506.db2.gz	QBSKMTLPIRQMFP-MUGJNUQGSA-N	-2	1	587.636	-0.117	1	0		KBAFML
O=C([O-])CCC(=O)N[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCC[NH+]1CCOCC1	ZINC000027707513	561878965	/nfs/dbraw/zinc/87/89/65/561878965.db2.gz	XGNOULAOPXOUQS-QGZVFWFLSA-N	-2	1	509.512	-0.666	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000027845121	561885379	/nfs/dbraw/zinc/88/53/79/561885379.db2.gz	KXTRZWMDHAEMGZ-MQBSTWLZSA-N	-3	1	607.661	-0.624	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCc1nn[n-]n1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232355	561909409	/nfs/dbraw/zinc/90/94/09/561909409.db2.gz	QUCDOKCXPUXENE-XHVFSLISSA-N	-2	1	659.745	-0.707	1	0		KBAFML
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028239014	561910235	/nfs/dbraw/zinc/91/02/35/561910235.db2.gz	RKYSBVDKYXOCCT-ZEWNOJEFSA-N	-2	1	528.562	-0.072	1	0		KBAFML
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028528400	561933059	/nfs/dbraw/zinc/93/30/59/561933059.db2.gz	TUOQDCFQTLOQJC-ZMKOKQNLSA-N	-3	1	552.581	-0.423	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)[O-]	ZINC000028655746	561946675	/nfs/dbraw/zinc/94/66/75/561946675.db2.gz	HMBYRAABLUTLRD-XSLAGTTESA-N	-2	1	529.635	-0.418	1	0		KBAFML
CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028862306	561971862	/nfs/dbraw/zinc/97/18/62/561971862.db2.gz	MXZWMINFWYTYHF-HFCUTLNWSA-N	-2	1	574.635	-0.247	1	0		KBAFML
CC[C@H](C)[C@@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028862334	561971997	/nfs/dbraw/zinc/97/19/97/561971997.db2.gz	MXZWMINFWYTYHF-PDYMYPGMSA-N	-2	1	574.635	-0.247	1	0		KBAFML
CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028862339	561971994	/nfs/dbraw/zinc/97/19/94/561971994.db2.gz	MXZWMINFWYTYHF-BZRAYKBDSA-N	-2	1	574.635	-0.247	1	0		KBAFML
NC(=O)C[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028862389	561971960	/nfs/dbraw/zinc/97/19/60/561971960.db2.gz	ZZFMSLPQUYJBOI-SWUCNREESA-N	-2	1	594.625	-0.440	1	0		KBAFML
NC(=O)C[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000028862405	561971977	/nfs/dbraw/zinc/97/19/77/561971977.db2.gz	ZZFMSLPQUYJBOI-XBYSBRQOSA-N	-2	1	594.625	-0.440	1	0		KBAFML
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[NH3+]CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049793002	562684598	/nfs/dbraw/zinc/68/45/98/562684598.db2.gz	IXRPESXGMXLRKZ-SDBHATRESA-N	-2	1	592.332	-0.670	1	0		KBAFML
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000049802359	562685625	/nfs/dbraw/zinc/68/56/25/562685625.db2.gz	PKVDOWYZGZDBDE-JGSJVDHVSA-N	-2	1	684.747	-0.815	1	0		KBAFML
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049802795	562685915	/nfs/dbraw/zinc/68/59/15/562685915.db2.gz	ZVCOEXCABQFGCG-KQYNXXCUSA-N	-3	1	555.654	-0.516	1	0		KBAFML
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049802795	562685914	/nfs/dbraw/zinc/68/59/14/562685914.db2.gz	ZVCOEXCABQFGCG-KQYNXXCUSA-N	-3	1	555.654	-0.516	1	0		KBAFML
O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	ZINC000049836589	562687962	/nfs/dbraw/zinc/68/79/62/562687962.db2.gz	SLYWUVUTBWCPNV-FDDDBJFASA-N	-5	1	652.125	-0.977	1	0		KBAFML
O=[P@@]([O-])(OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000049836589	562687961	/nfs/dbraw/zinc/68/79/61/562687961.db2.gz	SLYWUVUTBWCPNV-FDDDBJFASA-N	-5	1	652.125	-0.977	1	0		KBAFML
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1Br	ZINC000049942323	562695452	/nfs/dbraw/zinc/69/54/52/562695452.db2.gz	KMOKHPPESJJVPB-UAKXSSHOSA-N	-3	1	629.954	-0.496	1	0		KBAFML
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1Br	ZINC000049942323	562695451	/nfs/dbraw/zinc/69/54/51/562695451.db2.gz	KMOKHPPESJJVPB-UAKXSSHOSA-N	-3	1	629.954	-0.496	1	0		KBAFML
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000058468791	562697967	/nfs/dbraw/zinc/69/79/67/562697967.db2.gz	WMUBVFFZRFXCQG-JGSJVDHVSA-N	-2	1	686.738	-0.381	1	0		KBAFML
Nc1ccn([C@@H]2O[C@@]3(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)CO[C@H]3C2(F)F)c(=O)n1	ZINC000058499147	562698263	/nfs/dbraw/zinc/69/82/63/562698263.db2.gz	BAVCQAKYYWGKSX-ZXFLCMHBSA-N	-3	1	515.148	-0.530	1	0		KBAFML
Nc1ccn([C@@H]2O[C@@]3(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)CO[C@H]3C2(F)F)c(=O)n1	ZINC000058499147	562698262	/nfs/dbraw/zinc/69/82/62/562698262.db2.gz	BAVCQAKYYWGKSX-ZXFLCMHBSA-N	-3	1	515.148	-0.530	1	0		KBAFML
CCCc1cc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]3O[P@@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000058604107	562700974	/nfs/dbraw/zinc/70/09/74/562700974.db2.gz	TVHZXCKQSILXQE-QCNRFFRDSA-N	-4	1	588.185	-0.386	1	0		KBAFML
CCCc1cc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]3O[P@@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000058604107	562700973	/nfs/dbraw/zinc/70/09/73/562700973.db2.gz	TVHZXCKQSILXQE-QCNRFFRDSA-N	-4	1	588.185	-0.386	1	0		KBAFML
C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[N@H+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	ZINC000058609132	562701030	/nfs/dbraw/zinc/70/10/30/562701030.db2.gz	OVWWHMMGBZWBKR-YOEHRIQHSA-N	-4	1	542.498	-0.777	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000058638430	562701153	/nfs/dbraw/zinc/70/11/53/562701153.db2.gz	FZZOBXKGDCMGAL-NAJARDBOSA-N	-2	1	722.804	-0.255	1	0	in-vitro	KBAFML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000059066400	574415320	/nfs/dbraw/zinc/41/53/20/574415320.db2.gz	ZAOGJXDWOQXFBW-ZNMIVQPWSA-N	-3	1	574.551	-0.932	1	0	endogenous,in-vitro	KBAFML
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000059761988	560082290	/nfs/dbraw/zinc/08/22/90/560082290.db2.gz	XRHYTEAKTRSKAB-LQKXZRDHSA-N	-2	1	556.454	-0.022	1	0	biogenic,in-vitro	KBAFML
Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000064528236	562707294	/nfs/dbraw/zinc/70/72/94/562707294.db2.gz	SUDQEZWPGRYQON-DNRKLUKYSA-N	-3	1	505.206	-0.298	1	0		KBAFML
Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000064528236	562707293	/nfs/dbraw/zinc/70/72/93/562707293.db2.gz	SUDQEZWPGRYQON-DNRKLUKYSA-N	-3	1	505.206	-0.298	1	0		KBAFML
Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000064528454	562707345	/nfs/dbraw/zinc/70/73/45/562707345.db2.gz	ASFUUNGZWXZHQO-PNHWDRBUSA-N	-3	1	506.194	-0.903	1	0		KBAFML
Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000064528454	562707344	/nfs/dbraw/zinc/70/73/44/562707344.db2.gz	ASFUUNGZWXZHQO-PNHWDRBUSA-N	-3	1	506.194	-0.903	1	0		KBAFML
C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000066258646	562715034	/nfs/dbraw/zinc/71/50/34/562715034.db2.gz	GFEXCNGIPRYQFE-GITKWUPZSA-N	-3	1	539.199	-0.968	1	0		KBAFML
C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000066258646	562715033	/nfs/dbraw/zinc/71/50/33/562715033.db2.gz	GFEXCNGIPRYQFE-GITKWUPZSA-N	-3	1	539.199	-0.968	1	0		KBAFML
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O[C@H]1c1ccc2c(N)ncnn21	ZINC000068200454	562715942	/nfs/dbraw/zinc/71/59/42/562715942.db2.gz	WUUJHWINXIGDEU-MWGHHZFTSA-N	-3	1	520.221	-0.793	1	0		KBAFML
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O[C@H]1c1ccc2c(N)ncnn21	ZINC000068200454	562715941	/nfs/dbraw/zinc/71/59/41/562715941.db2.gz	WUUJHWINXIGDEU-MWGHHZFTSA-N	-3	1	520.221	-0.793	1	0		KBAFML
O=c1nc(NOCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071282457	562716829	/nfs/dbraw/zinc/71/68/29/562716829.db2.gz	BQIJGMRNEJCCQG-NMFUWQPSSA-N	-3	1	589.280	-0.251	1	0		KBAFML
O=c1nc(NOCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071282457	562716828	/nfs/dbraw/zinc/71/68/28/562716828.db2.gz	BQIJGMRNEJCCQG-NMFUWQPSSA-N	-3	1	589.280	-0.251	1	0		KBAFML
O=c1nc(NOCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071296163	562717445	/nfs/dbraw/zinc/71/74/45/562717445.db2.gz	WREOTYWODABZMH-DTZQCDIJSA-N	-3	1	603.307	-0.208	1	0	in-vitro	KBAFML
O=c1nc(NOCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071296163	562717444	/nfs/dbraw/zinc/71/74/44/562717444.db2.gz	WREOTYWODABZMH-DTZQCDIJSA-N	-3	1	603.307	-0.208	1	0	in-vitro	KBAFML
CC(C)(C)ONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000071296176	562717465	/nfs/dbraw/zinc/71/74/65/562717465.db2.gz	UJSOQUAGCZVHGO-QCNRFFRDSA-N	-3	1	555.263	-0.652	1	0		KBAFML
CC(C)(C)ONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000071296176	562717464	/nfs/dbraw/zinc/71/74/64/562717464.db2.gz	UJSOQUAGCZVHGO-QCNRFFRDSA-N	-3	1	555.263	-0.652	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000072108527	562721472	/nfs/dbraw/zinc/72/14/72/562721472.db2.gz	MREUTGVQQVOOCI-VUBDRERZSA-N	-2	1	634.731	-0.587	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113982	562722560	/nfs/dbraw/zinc/72/25/60/562722560.db2.gz	FZZOBXKGDCMGAL-IUVSGJEMSA-N	-2	1	722.804	-0.255	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113983	562722544	/nfs/dbraw/zinc/72/25/44/562722544.db2.gz	FZZOBXKGDCMGAL-MJQNYGCISA-N	-2	1	722.804	-0.255	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113986	562722552	/nfs/dbraw/zinc/72/25/52/562722552.db2.gz	OZRARQSFOOEUNQ-YSMVNVOVSA-N	-2	1	708.777	-0.645	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113987	562722565	/nfs/dbraw/zinc/72/25/65/562722565.db2.gz	OZRARQSFOOEUNQ-FMNMDZGISA-N	-2	1	708.777	-0.645	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113988	562722540	/nfs/dbraw/zinc/72/25/40/562722540.db2.gz	FZZOBXKGDCMGAL-GAQVVXLESA-N	-2	1	722.804	-0.255	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115344	562723007	/nfs/dbraw/zinc/72/30/07/562723007.db2.gz	AISQVLNZANDVCA-OJQFFXEZSA-N	-2	1	723.788	-0.221	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115345	562722996	/nfs/dbraw/zinc/72/29/96/562722996.db2.gz	AISQVLNZANDVCA-QZCKSCMDSA-N	-2	1	723.788	-0.221	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115361	562723044	/nfs/dbraw/zinc/72/30/44/562723044.db2.gz	AISQVLNZANDVCA-GAQVVXLESA-N	-2	1	723.788	-0.221	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115362	562723011	/nfs/dbraw/zinc/72/30/11/562723011.db2.gz	AISQVLNZANDVCA-NAJARDBOSA-N	-2	1	723.788	-0.221	1	0		KBAFML
CCOc1ccc(C[C@@H](C[N@@H+](CCN(CC(C)=O)CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000082155806	562740600	/nfs/dbraw/zinc/74/06/00/562740600.db2.gz	NCCBXNLYCDVPIC-IBGZPJMESA-N	-3	1	525.555	-0.170	1	0		KBAFML
N[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000082178683	562741729	/nfs/dbraw/zinc/74/17/29/562741729.db2.gz	WTIKHOLQIUAKRW-SGNDLWITSA-N	-4	1	699.738	-0.164	1	0		KBAFML
N[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000082178688	562741731	/nfs/dbraw/zinc/74/17/31/562741731.db2.gz	WTIKHOLQIUAKRW-SMIHKQSGSA-N	-4	1	699.738	-0.164	1	0		KBAFML
COc1ccc(-c2cc(=O)c3c([O-])c(OCO)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ZINC000085506513	560074550	/nfs/dbraw/zinc/07/45/50/560074550.db2.gz	VJWYWVDUDSQDCK-OEBXLPCGSA-N	-2	1	506.416	-0.226	1	0	biogenic,in-vitro	KBAFML
CCC[C@]1(SC[C@H](NC(=O)CC[C@](O)(NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32	ZINC000085507700	560074372	/nfs/dbraw/zinc/07/43/72/560074372.db2.gz	KQDYDJGBOGFJLG-VSFHSALPSA-N	-2	1	598.675	-0.621	1	0	biogenic,in-vitro	KBAFML
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COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000085510026	565133912	/nfs/dbraw/zinc/13/39/12/565133912.db2.gz	MANWEJPUTNQLGH-BLMAIVTKSA-N	-3	1	636.518	-0.195	1	0	biogenic,in-vitro	KBAFML
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000085510033	291635134	/nfs/dbraw/zinc/63/51/34/291635134.db2.gz	XRHYTEAKTRSKAB-ATVCSDPCSA-N	-2	1	556.454	-0.022	1	0	biogenic,in-vitro	KBAFML
CO[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000085576988	562753282	/nfs/dbraw/zinc/75/32/82/562753282.db2.gz	KBRUDTFHPCJUEC-IOSLPCCCSA-N	-3	1	521.209	-0.975	1	0		KBAFML
CO[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000085576988	562753281	/nfs/dbraw/zinc/75/32/81/562753281.db2.gz	KBRUDTFHPCJUEC-IOSLPCCCSA-N	-3	1	521.209	-0.975	1	0		KBAFML
C=CS(=O)(=O)CCCCCCS(=O)(=O)CCSc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000095538235	562754614	/nfs/dbraw/zinc/75/46/14/562754614.db2.gz	CZGZJNZODOKGCW-ADOMEBDSSA-N	-3	1	821.632	-0.710	1	0		KBAFML
C=CS(=O)(=O)CCCCCCS(=O)(=O)CCSc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000095538235	562754613	/nfs/dbraw/zinc/75/46/13/562754613.db2.gz	CZGZJNZODOKGCW-ADOMEBDSSA-N	-3	1	821.632	-0.710	1	0		KBAFML
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000095540750	562755935	/nfs/dbraw/zinc/75/59/35/562755935.db2.gz	LBYOVEXRSFPIJR-CWWDYWKGSA-N	-2	1	824.937	-0.539	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)[O-]	ZINC000095541959	562756408	/nfs/dbraw/zinc/75/64/08/562756408.db2.gz	VIDIVOGMXVHHSG-AXOMYGEFSA-N	-2	1	775.901	-0.384	1	0		KBAFML
NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095548790	562759492	/nfs/dbraw/zinc/75/94/92/562759492.db2.gz	OPQWNKJYKABRFN-XDIGFQIYSA-N	-3	1	815.837	-0.292	1	0		KBAFML
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000095549111	562759745	/nfs/dbraw/zinc/75/97/45/562759745.db2.gz	RJXBLUZDTDSCBC-ZZGUJYOASA-N	-7	1	825.550	-0.940	1	0		KBAFML
Nc1ncnc2c1ncn2[C@@H]1[C@H]2C[C@@]2(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000095552730	562760779	/nfs/dbraw/zinc/76/07/79/562760779.db2.gz	WOSUREDDZAHDRQ-PHPBVZTRSA-N	-3	1	517.221	-0.965	1	0		KBAFML
Nc1ncnc2c1ncn2[C@@H]1[C@H]2C[C@@]2(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000095552730	562760778	/nfs/dbraw/zinc/76/07/78/562760778.db2.gz	WOSUREDDZAHDRQ-PHPBVZTRSA-N	-3	1	517.221	-0.965	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=S)o[n-]2)c1	ZINC000095606864	562782492	/nfs/dbraw/zinc/78/24/92/562782492.db2.gz	BMBGUFRRNRYFDC-WBAQKLHDSA-N	-2	1	764.870	-0.006	1	0		KBAFML
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-]	ZINC000095607050	562782637	/nfs/dbraw/zinc/78/26/37/562782637.db2.gz	QCUFMVVWFUYWRO-LMXVXWCUSA-N	-2	1	763.890	-0.528	1	0		KBAFML
CCN(C)C(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095608042	562783296	/nfs/dbraw/zinc/78/32/96/562783296.db2.gz	KLTFTYHOIYTGAF-SUAVODKESA-N	-2	1	763.890	-0.528	1	0		KBAFML
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[O-]	ZINC000095608267	562783428	/nfs/dbraw/zinc/78/34/28/562783428.db2.gz	OHSDLWVFCGWWOG-SUAVODKESA-N	-2	1	761.874	-0.597	1	0		KBAFML
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)[O-]	ZINC000095608313	562783491	/nfs/dbraw/zinc/78/34/91/562783491.db2.gz	VIMGJYNKRDUYPR-LMXVXWCUSA-N	-2	1	749.863	-0.918	1	0		KBAFML
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-]	ZINC000095608617	562783626	/nfs/dbraw/zinc/78/36/26/562783626.db2.gz	FWGXLJYMZWCJJV-RCEFDBTISA-N	-2	1	783.880	-0.674	1	0	in-vivo	KBAFML
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-]	ZINC000095609693	562783921	/nfs/dbraw/zinc/78/39/21/562783921.db2.gz	FWGXLJYMZWCJJV-LJXGPVSSSA-N	-2	1	783.880	-0.674	1	0		KBAFML
O=C([O-])[C@H]1O[C@@H](Oc2c([O-])cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1OS(=O)(=O)[O-]	ZINC000095912489	565181908	/nfs/dbraw/zinc/18/19/08/565181908.db2.gz	QOKHDJUJQRSHRZ-SZCFVHRKSA-N	-4	1	622.491	-0.498	1	0	biogenic,in-vitro	KBAFML
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000095912490	291635137	/nfs/dbraw/zinc/63/51/37/291635137.db2.gz	MANWEJPUTNQLGH-CPSAJTAXSA-N	-3	1	636.518	-0.195	1	0	biogenic,in-vitro	KBAFML
CCCC(O)=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-]	ZINC000096014542	574417158	/nfs/dbraw/zinc/41/71/58/574417158.db2.gz	NFOYYXQAVVYWKV-FCSXJNPASA-N	-4	1	879.669	-0.576	1	0	endogenous,in-man	KBAFML
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000096900227	562796737	/nfs/dbraw/zinc/79/67/37/562796737.db2.gz	JRASSIRBVHUFEC-KDBGDGBXSA-N	-3	1	536.582	-0.129	1	0		KBAFML
CC(=O)NCCCCCCNc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000096904250	562798212	/nfs/dbraw/zinc/79/82/12/562798212.db2.gz	WOMCJDBUGQKMND-LSCFUAHRSA-N	-2	1	583.432	-0.638	1	0		KBAFML
CC(=O)NCCCCCCNc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000096904250	562798211	/nfs/dbraw/zinc/79/82/11/562798211.db2.gz	WOMCJDBUGQKMND-LSCFUAHRSA-N	-2	1	583.432	-0.638	1	0		KBAFML
CC(=O)N(C)CCCCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000096904322	562798267	/nfs/dbraw/zinc/79/82/67/562798267.db2.gz	FKQARPLKTZKOJT-SCFUHWHPSA-N	-3	1	648.396	-0.517	1	0		KBAFML
CC(=O)N(C)CCCCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000096904322	562798266	/nfs/dbraw/zinc/79/82/66/562798266.db2.gz	FKQARPLKTZKOJT-SCFUHWHPSA-N	-3	1	648.396	-0.517	1	0		KBAFML
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@@]1(C)F	ZINC000103265468	562822161	/nfs/dbraw/zinc/82/21/61/562822161.db2.gz	DBWLESFQCKPAMK-GSWPYSDESA-N	-3	1	553.226	-0.253	1	0		KBAFML
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@@]1(C)F	ZINC000103265468	562822160	/nfs/dbraw/zinc/82/21/60/562822160.db2.gz	DBWLESFQCKPAMK-GSWPYSDESA-N	-3	1	553.226	-0.253	1	0		KBAFML
C[C@@H](C[N@H+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000113755447	562826739	/nfs/dbraw/zinc/82/67/39/562826739.db2.gz	ZARZXYZQIAWHAJ-YOEHRIQHSA-N	-4	1	542.498	-0.777	1	0		KBAFML
C[C@H](C[N@H+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000113755449	562826749	/nfs/dbraw/zinc/82/67/49/562826749.db2.gz	ZARZXYZQIAWHAJ-PBHICJAKSA-N	-4	1	542.498	-0.777	1	0		KBAFML
CNc1ncnc2c1ncn2[C@@H]1CO[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)C1	ZINC000138848254	562832176	/nfs/dbraw/zinc/83/21/76/562832176.db2.gz	OQJXSRJQGJTXKF-XHNCKOQMSA-N	-3	1	519.237	-0.098	1	0		KBAFML
CNc1ncnc2c1ncn2[C@@H]1CO[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)C1	ZINC000138848254	562832175	/nfs/dbraw/zinc/83/21/75/562832175.db2.gz	OQJXSRJQGJTXKF-XHNCKOQMSA-N	-3	1	519.237	-0.098	1	0		KBAFML
Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000138931487	562832254	/nfs/dbraw/zinc/83/22/54/562832254.db2.gz	LUFMEXOUUZKFMZ-UUOKFMHZSA-N	-3	1	539.249	-0.966	1	0		KBAFML
Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000138931487	562832253	/nfs/dbraw/zinc/83/22/53/562832253.db2.gz	LUFMEXOUUZKFMZ-UUOKFMHZSA-N	-3	1	539.249	-0.966	1	0		KBAFML
CC[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146992624	562839006	/nfs/dbraw/zinc/83/90/06/562839006.db2.gz	UUHXVZFVVDXRGX-PKIKSRDPSA-N	-3	1	513.201	-0.455	1	0		KBAFML
CC[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146992624	562839005	/nfs/dbraw/zinc/83/90/05/562839005.db2.gz	UUHXVZFVVDXRGX-PKIKSRDPSA-N	-3	1	513.201	-0.455	1	0		KBAFML
CCC[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000147007601	562839036	/nfs/dbraw/zinc/83/90/36/562839036.db2.gz	RWVQEWAVKZLPET-DTHBNOIPSA-N	-3	1	527.228	-0.065	1	0		KBAFML
CCC[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000147007601	562839035	/nfs/dbraw/zinc/83/90/35/562839035.db2.gz	RWVQEWAVKZLPET-DTHBNOIPSA-N	-3	1	527.228	-0.065	1	0		KBAFML
Nc1ccn([C@@H]2O[C@](CF)(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2F)c(=O)n1	ZINC000147007814	562839059	/nfs/dbraw/zinc/83/90/59/562839059.db2.gz	CXWKHWVZEMHLHY-IBCQBUCCSA-N	-3	1	517.164	-0.895	1	0		KBAFML
Nc1ccn([C@@H]2O[C@](CF)(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2F)c(=O)n1	ZINC000147007814	562839058	/nfs/dbraw/zinc/83/90/58/562839058.db2.gz	CXWKHWVZEMHLHY-IBCQBUCCSA-N	-3	1	517.164	-0.895	1	0		KBAFML
Nc1ccn([C@@H]2O[C@@](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)(C3CC3)[C@@H](O)[C@H]2F)c(=O)n1	ZINC000147008039	562839065	/nfs/dbraw/zinc/83/90/65/562839065.db2.gz	OAQBXROWDHKRBV-KLBPJQLPSA-N	-3	1	525.212	-0.455	1	0		KBAFML
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