smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)-c1cc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc1CC2	ZINC000003807139	561682605	/nfs/dbraw/zinc/68/26/05/561682605.db2.gz	UCOXRAFKABNQQG-SFHVURJKSA-N	-3	1	541.542	0.966	1	0		KCAFML
CN(C)c1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2cc1F	ZINC000003988061	561693032	/nfs/dbraw/zinc/69/30/32/561693032.db2.gz	BRROWKLRYCFEHH-IXYNUQLISA-N	-3	1	578.272	0.169	1	0		KCAFML
CN(C)c1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2cc1F	ZINC000003988061	561693030	/nfs/dbraw/zinc/69/30/30/561693030.db2.gz	BRROWKLRYCFEHH-IXYNUQLISA-N	-3	1	578.272	0.169	1	0		KCAFML
O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989112	561693176	/nfs/dbraw/zinc/69/31/76/561693176.db2.gz	OIBMBKVCJFCFMA-HKUMRIAESA-N	-3	1	551.658	0.617	1	0		KCAFML
O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989112	561693175	/nfs/dbraw/zinc/69/31/75/561693175.db2.gz	OIBMBKVCJFCFMA-HKUMRIAESA-N	-3	1	551.658	0.617	1	0		KCAFML
O=c1c2ccsc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989114	561693197	/nfs/dbraw/zinc/69/31/97/561693197.db2.gz	UXXRWZATLYXOHX-UGKPPGOTSA-N	-3	1	523.242	0.026	1	0		KCAFML
O=c1c2ccsc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989114	561693195	/nfs/dbraw/zinc/69/31/95/561693195.db2.gz	UXXRWZATLYXOHX-UGKPPGOTSA-N	-3	1	523.242	0.026	1	0		KCAFML
O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989117	561693235	/nfs/dbraw/zinc/69/32/35/561693235.db2.gz	PWMTWCIWTNGYAD-HKUMRIAESA-N	-3	1	535.203	0.103	1	0		KCAFML
O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000003989117	561693233	/nfs/dbraw/zinc/69/32/33/561693233.db2.gz	PWMTWCIWTNGYAD-HKUMRIAESA-N	-3	1	535.203	0.103	1	0		KCAFML
CSc1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2cc1F	ZINC000003989119	561693217	/nfs/dbraw/zinc/69/32/17/561693217.db2.gz	PIOIJNXBHLURIU-BPGGGUHBSA-N	-3	1	581.297	0.825	1	0		KCAFML
CSc1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2cc1F	ZINC000003989119	561693216	/nfs/dbraw/zinc/69/32/16/561693216.db2.gz	PIOIJNXBHLURIU-BPGGGUHBSA-N	-3	1	581.297	0.825	1	0		KCAFML
COc1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2cc1F	ZINC000003989120	561693228	/nfs/dbraw/zinc/69/32/28/561693228.db2.gz	ZTWLGWQROYMNDZ-RGCMKSIDSA-N	-3	1	565.229	0.112	1	0		KCAFML
COc1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2cc1F	ZINC000003989120	561693226	/nfs/dbraw/zinc/69/32/26/561693226.db2.gz	ZTWLGWQROYMNDZ-RGCMKSIDSA-N	-3	1	565.229	0.112	1	0		KCAFML
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[n-]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000008214659	561705305	/nfs/dbraw/zinc/70/53/05/561705305.db2.gz	YCDUQXXFNZLWJU-CROMWVBPSA-N	-2	1	672.702	0.361	1	0	in-man	KCAFML
CCO[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(NC[C@@H]2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(=O)[O-]	ZINC000013454648	561713499	/nfs/dbraw/zinc/71/34/99/561713499.db2.gz	GPUSXKHIVFTONZ-MLGOLLRUSA-N	-2	1	508.472	0.843	1	0		KCAFML
CCO[P@](=O)([O-])CC[C@H](NC(=O)c1ccc(NC[C@@H]2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(=O)[O-]	ZINC000013454654	561713648	/nfs/dbraw/zinc/71/36/48/561713648.db2.gz	GPUSXKHIVFTONZ-WBMJQRKESA-N	-2	1	508.472	0.843	1	0		KCAFML
Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])C(C)C	ZINC000013471972	561714069	/nfs/dbraw/zinc/71/40/69/561714069.db2.gz	QHZHKPFQABEQMR-LPHOPBHVSA-N	-2	1	522.584	0.049	1	0		KCAFML
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000013860209	561734515	/nfs/dbraw/zinc/73/45/15/561734515.db2.gz	PEXFKSJDXSBOLP-HNNXBMFYSA-N	-2	1	500.408	0.500	1	0		KCAFML
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000013916008	561735736	/nfs/dbraw/zinc/73/57/36/561735736.db2.gz	PEXFKSJDXSBOLP-OAHLLOKOSA-N	-2	1	500.408	0.500	1	0		KCAFML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@H](O)[C@H]1O	ZINC000014811797	571724446	/nfs/dbraw/zinc/72/44/46/571724446.db2.gz	FRAUJUKWSKMNJY-CXLXCHCKSA-N	-2	1	518.427	0.076	1	0	endogenous,in-man	KCAFML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H](O)[C@H]1O	ZINC000014811797	571724444	/nfs/dbraw/zinc/72/44/44/571724444.db2.gz	FRAUJUKWSKMNJY-CXLXCHCKSA-N	-2	1	518.427	0.076	1	0	endogenous,in-man	KCAFML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000014811799	571724372	/nfs/dbraw/zinc/72/43/72/571724372.db2.gz	FRAUJUKWSKMNJY-ZFXDIBMWSA-N	-2	1	518.427	0.076	1	0	endogenous,in-man	KCAFML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000014811799	571724369	/nfs/dbraw/zinc/72/43/69/571724369.db2.gz	FRAUJUKWSKMNJY-ZFXDIBMWSA-N	-2	1	518.427	0.076	1	0	endogenous,in-man	KCAFML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000014811801	571724363	/nfs/dbraw/zinc/72/43/63/571724363.db2.gz	FRAUJUKWSKMNJY-UMAORYOQSA-N	-2	1	518.427	0.076	1	0	endogenous,in-man	KCAFML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000014811801	571724361	/nfs/dbraw/zinc/72/43/61/571724361.db2.gz	FRAUJUKWSKMNJY-UMAORYOQSA-N	-2	1	518.427	0.076	1	0	endogenous,in-man	KCAFML
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1O	ZINC000025419157	561762701	/nfs/dbraw/zinc/76/27/01/561762701.db2.gz	LXAPTQSVPDBLJM-GMAHTHKFSA-N	-2	1	578.644	0.961	1	0		KCAFML
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026467396	561790036	/nfs/dbraw/zinc/79/00/36/561790036.db2.gz	CYYBNWSGANYTMN-HNNXBMFYSA-N	-2	1	514.435	0.890	1	0		KCAFML
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CC[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026467404	561790014	/nfs/dbraw/zinc/79/00/14/561790014.db2.gz	CYYBNWSGANYTMN-OAHLLOKOSA-N	-2	1	514.435	0.890	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000026832828	561823315	/nfs/dbraw/zinc/82/33/15/561823315.db2.gz	KEFXDIXCXOYVNK-ALRJODRESA-N	-2	1	635.759	0.899	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1cccc(C(=O)[C@@H](N)CCC(=O)[O-])c1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000026984817	561831736	/nfs/dbraw/zinc/83/17/36/561831736.db2.gz	XZHQGLCGSMENBD-IWFBPKFRSA-N	-2	1	565.624	0.300	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccc(C(=O)[C@@H](N)CCC(=O)[O-])cc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000026988883	561832272	/nfs/dbraw/zinc/83/22/72/561832272.db2.gz	WJWDJHVIUKJIBL-IWFBPKFRSA-N	-2	1	565.624	0.300	1	0		KCAFML
Nc1nc2c(c(=O)[nH]1)-c1ccc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc1CC2	ZINC000027096203	561837988	/nfs/dbraw/zinc/83/79/88/561837988.db2.gz	FSHQGUZSGYQVSI-SFHVURJKSA-N	-3	1	541.542	0.966	1	0		KCAFML
C[C@H](N[C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000027438625	561860490	/nfs/dbraw/zinc/86/04/90/561860490.db2.gz	UKWFJDDXIJOZTE-HZZCBIDNSA-N	-3	1	504.540	0.363	1	0		KCAFML
CCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761488	561884111	/nfs/dbraw/zinc/88/41/11/561884111.db2.gz	PPHNVEKPFCVGDU-KBPBESRZSA-N	-2	1	532.583	0.007	1	0		KCAFML
CCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761496	561884083	/nfs/dbraw/zinc/88/40/83/561884083.db2.gz	PPHNVEKPFCVGDU-KGLIPLIRSA-N	-2	1	532.583	0.007	1	0		KCAFML
CCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761503	561884078	/nfs/dbraw/zinc/88/40/78/561884078.db2.gz	PPHNVEKPFCVGDU-UONOGXRCSA-N	-2	1	532.583	0.007	1	0		KCAFML
CCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761510	561884096	/nfs/dbraw/zinc/88/40/96/561884096.db2.gz	PPHNVEKPFCVGDU-ZIAGYGMSSA-N	-2	1	532.583	0.007	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000027765917	561884648	/nfs/dbraw/zinc/88/46/48/561884648.db2.gz	JNBCIUTTWUUDDX-HTUFRPJOSA-N	-3	1	649.742	0.402	1	0		KCAFML
Nc1nc2c(c(=O)[n-]1)n(CCS(=O)(=O)c1ccccc1)c(=S)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000028711404	561951971	/nfs/dbraw/zinc/95/19/71/561951971.db2.gz	WTUYMLDJIVAQAX-XNIJJKJLSA-N	-2	1	545.492	0.086	1	0		KCAFML
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCC[P@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028762795	561958541	/nfs/dbraw/zinc/95/85/41/561958541.db2.gz	QDNOMSXKUKXOBE-AWEZNQCLSA-N	-2	1	504.444	0.727	1	0		KCAFML
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCCC[P@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028762797	561958586	/nfs/dbraw/zinc/95/85/86/561958586.db2.gz	QDNOMSXKUKXOBE-CQSZACIVSA-N	-2	1	504.444	0.727	1	0		KCAFML
NC(=O)CC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028862245	561971854	/nfs/dbraw/zinc/97/18/54/561971854.db2.gz	IQXYEICEAIGKHJ-MRLUPLGUSA-N	-2	1	647.689	0.431	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(C(=O)[O-])cc1)C(=O)[O-]	ZINC000028893344	561978544	/nfs/dbraw/zinc/97/85/44/561978544.db2.gz	YGSPIRVSMFDGND-IMNFJDCFSA-N	-2	1	597.669	0.219	1	0	in-vivo	KCAFML
CC(=O)O[C@H](C)[C@@H]1c2cc3cccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c3c([O-])c2C(=O)C[C@]1(C)O	ZINC000028967950	561985507	/nfs/dbraw/zinc/98/55/07/561985507.db2.gz	HMHKLPIPMGRQSG-SYYMLNSKSA-N	-2	1	520.487	0.189	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=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	ZINC000029323944	562013270	/nfs/dbraw/zinc/01/32/70/562013270.db2.gz	BOEQYSIWEFHEJW-WBAQKLHDSA-N	-2	1	700.746	0.377	1	0		KCAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CCC[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)[O-]	ZINC000029336618	562014431	/nfs/dbraw/zinc/01/44/31/562014431.db2.gz	IMMHOMWMNHKDAR-LZFQIVBZSA-N	-2	1	646.144	0.775	1	0		KCAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CCC[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)[O-]	ZINC000029336622	562014452	/nfs/dbraw/zinc/01/44/52/562014452.db2.gz	IMMHOMWMNHKDAR-VPKVUBIPSA-N	-2	1	646.144	0.775	1	0		KCAFML
C[C@H]([C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)N(CC(=O)[O-])C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)[O-]	ZINC000029339745	562015035	/nfs/dbraw/zinc/01/50/35/562015035.db2.gz	QPUZFEDUECTTAY-TYGMBGIGSA-N	-2	1	632.117	0.383	1	0		KCAFML
C[C@H]([C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)N(CC(=O)[O-])C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)[O-]	ZINC000029339748	562015039	/nfs/dbraw/zinc/01/50/39/562015039.db2.gz	QPUZFEDUECTTAY-CLSLFPINSA-N	-2	1	632.117	0.383	1	0		KCAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](NS(=O)(=O)c2cc3c(cc2Cl)NC=NS3(=O)=O)C[C@H]1C(=O)[O-]	ZINC000029342593	562015623	/nfs/dbraw/zinc/01/56/23/562015623.db2.gz	LKMLKKDAGAWJEW-QQDKQVRDSA-N	-2	1	642.112	0.879	1	0		KCAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OCC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029343773	562015814	/nfs/dbraw/zinc/01/58/14/562015814.db2.gz	KUIRFKJYGKNZSG-JRBGNXHBSA-N	-2	1	688.181	0.542	1	0		KCAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OCC[C@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029343778	562015873	/nfs/dbraw/zinc/01/58/73/562015873.db2.gz	KUIRFKJYGKNZSG-IYSGJWTESA-N	-2	1	688.181	0.542	1	0		KCAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CC(=O)[O-])CC(=O)Nc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Cl	ZINC000029346017	562016241	/nfs/dbraw/zinc/01/62/41/562016241.db2.gz	QBDUKMLQWUQWAY-BBRMVZONSA-N	-3	1	599.018	0.601	1	0		KCAFML
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000029552812	562031445	/nfs/dbraw/zinc/03/14/45/562031445.db2.gz	IPBOKRSYCDGGQC-MGAMHGSISA-N	-3	1	740.792	0.566	1	0		KCAFML
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CCCCCCSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000035033732	562044368	/nfs/dbraw/zinc/04/43/68/562044368.db2.gz	YPBGZSHNMHJQRI-FMKGYKFTSA-N	-2	1	504.391	0.761	1	0		KCAFML
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O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H]1O	ZINC000038475908	562072039	/nfs/dbraw/zinc/07/20/39/562072039.db2.gz	CIAGCYTVMPWBBD-QCNRFFRDSA-N	-3	1	507.243	0.801	1	0		KCAFML
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Cn1c2ccccc2nc1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000040776213	562079641	/nfs/dbraw/zinc/07/96/41/562079641.db2.gz	LSDWUCPCIWMCTK-DDHJBXDOSA-N	-3	1	504.218	0.078	1	0		KCAFML
Cn1c2ccccc2nc1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000040776213	562079640	/nfs/dbraw/zinc/07/96/40/562079640.db2.gz	LSDWUCPCIWMCTK-DDHJBXDOSA-N	-3	1	504.218	0.078	1	0		KCAFML
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Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c3ccccc32)c(=O)[nH]c1=O	ZINC000040810770	562079865	/nfs/dbraw/zinc/07/98/65/562079865.db2.gz	QQDNGOGJAJYAMA-DGCLKSJQSA-N	-3	1	514.213	0.807	1	0		KCAFML
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Nc1nc(SC2CCCCC2)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	ZINC000049785877	562684150	/nfs/dbraw/zinc/68/41/50/562684150.db2.gz	VEHACLAYFWDDCB-SDBHATRESA-N	-3	1	621.395	0.796	1	0		KCAFML
Nc1nc(SC2CCCCC2)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	ZINC000049785877	562684149	/nfs/dbraw/zinc/68/41/49/562684149.db2.gz	VEHACLAYFWDDCB-SDBHATRESA-N	-3	1	621.395	0.796	1	0		KCAFML
CCCCSc1nc2c(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	ZINC000049785916	562684160	/nfs/dbraw/zinc/68/41/60/562684160.db2.gz	UEMDIDCAEYCDMD-QYVSTXNMSA-N	-3	1	595.357	0.263	1	0		KCAFML
CCCCSc1nc2c(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	ZINC000049785916	562684159	/nfs/dbraw/zinc/68/41/59/562684159.db2.gz	UEMDIDCAEYCDMD-QYVSTXNMSA-N	-3	1	595.357	0.263	1	0		KCAFML
CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049793169	562684576	/nfs/dbraw/zinc/68/45/76/562684576.db2.gz	LDLJTALPLRVDBD-IDTAVKCVSA-N	-3	1	563.290	0.001	1	0		KCAFML
CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049793169	562684575	/nfs/dbraw/zinc/68/45/75/562684575.db2.gz	LDLJTALPLRVDBD-IDTAVKCVSA-N	-3	1	563.290	0.001	1	0		KCAFML
CCSc1nc2c(ncn2[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)c(N)n1	ZINC000049802530	562685763	/nfs/dbraw/zinc/68/57/63/562685763.db2.gz	UBXXKYMRKZHVPR-IOSLPCCCSA-N	-3	1	634.221	0.725	1	0		KCAFML
CCSc1nc2c(ncn2[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)c(N)n1	ZINC000049802530	562685762	/nfs/dbraw/zinc/68/57/62/562685762.db2.gz	UBXXKYMRKZHVPR-IOSLPCCCSA-N	-3	1	634.221	0.725	1	0		KCAFML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802837	562685909	/nfs/dbraw/zinc/68/59/09/562685909.db2.gz	RXOYBOXJJXFJSU-KQYNXXCUSA-N	-2	1	540.215	0.218	1	0		KCAFML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802837	562685908	/nfs/dbraw/zinc/68/59/08/562685908.db2.gz	RXOYBOXJJXFJSU-KQYNXXCUSA-N	-2	1	540.215	0.218	1	0		KCAFML
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000049803365	562686113	/nfs/dbraw/zinc/68/61/13/562686113.db2.gz	QKSOHTFYHNYHRK-YFVDCHTDSA-N	-2	1	724.812	0.060	1	0	in-vitro	KCAFML
CCCCn1c2ncn([C@@H]3[C@H]4C[C@@]4(O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c2c(=O)n(CCCC)c1=O	ZINC000049816772	562686797	/nfs/dbraw/zinc/68/67/97/562686797.db2.gz	VITGLQHOAQMBPT-CKNUFPCSSA-N	-3	1	632.393	0.338	1	0		KCAFML
CCCCn1c2ncn([C@@H]3[C@H]4C[C@@]4(O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c2c(=O)n(CCCC)c1=O	ZINC000049816772	562686796	/nfs/dbraw/zinc/68/67/96/562686796.db2.gz	VITGLQHOAQMBPT-CKNUFPCSSA-N	-3	1	632.393	0.338	1	0		KCAFML
CSc1ccn([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(=S)n1	ZINC000049867465	562689513	/nfs/dbraw/zinc/68/95/13/562689513.db2.gz	CQECTHWDXPJZNI-ZOQUXTDFSA-N	-3	1	530.303	0.297	1	0		KCAFML
CSc1ccn([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(=S)n1	ZINC000049867465	562689512	/nfs/dbraw/zinc/68/95/12/562689512.db2.gz	CQECTHWDXPJZNI-ZOQUXTDFSA-N	-3	1	530.303	0.297	1	0		KCAFML
Nc1nc2c(ncn2[C@H]2C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]3C=C[C@@H](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1	ZINC000049938493	562695333	/nfs/dbraw/zinc/69/53/33/562695333.db2.gz	BSYNCFHKPHNSEV-LVEBTZEWSA-N	-3	1	716.438	0.609	1	0		KCAFML
Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])CO[C@@H]3C=C[C@@H](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1	ZINC000049938494	562695331	/nfs/dbraw/zinc/69/53/31/562695331.db2.gz	BSYNCFHKPHNSEV-SYQHCUMBSA-N	-3	1	716.438	0.609	1	0		KCAFML
Nc1nc2c(ncn2[C@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]3C=C[C@@H](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1	ZINC000049938495	562695342	/nfs/dbraw/zinc/69/53/42/562695342.db2.gz	BSYNCFHKPHNSEV-CRWXNKLISA-N	-3	1	716.438	0.609	1	0		KCAFML
CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000049949706	562695753	/nfs/dbraw/zinc/69/57/53/562695753.db2.gz	HQAOQPLNLXQGMF-YNEHKIRRSA-N	-3	1	640.332	0.600	1	0		KCAFML
CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000049949706	562695752	/nfs/dbraw/zinc/69/57/52/562695752.db2.gz	HQAOQPLNLXQGMF-YNEHKIRRSA-N	-3	1	640.332	0.600	1	0		KCAFML
CNc1ccccc1C(=O)O[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	ZINC000049952164	562695730	/nfs/dbraw/zinc/69/57/30/562695730.db2.gz	YAPJXKKTHXODSV-LSCFUAHRSA-N	-3	1	640.332	0.277	1	0	in-vitro	KCAFML
CNc1ccccc1C(=O)O[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	ZINC000049952164	562695729	/nfs/dbraw/zinc/69/57/29/562695729.db2.gz	YAPJXKKTHXODSV-LSCFUAHRSA-N	-3	1	640.332	0.277	1	0	in-vitro	KCAFML
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1	ZINC000071316171	562717852	/nfs/dbraw/zinc/71/78/52/562717852.db2.gz	PFEYFSWPCKPKPU-NMFUWQPSSA-N	-2	1	510.354	0.381	1	0		KCAFML
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1	ZINC000071316171	562717851	/nfs/dbraw/zinc/71/78/51/562717851.db2.gz	PFEYFSWPCKPKPU-NMFUWQPSSA-N	-2	1	510.354	0.381	1	0		KCAFML
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(SCCc2ccccc2)n1	ZINC000071316178	562717830	/nfs/dbraw/zinc/71/78/30/562717830.db2.gz	FQUNDQXKPMUPEE-DTZQCDIJSA-N	-2	1	524.381	0.424	1	0		KCAFML
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(SCCc2ccccc2)n1	ZINC000071316178	562717829	/nfs/dbraw/zinc/71/78/29/562717829.db2.gz	FQUNDQXKPMUPEE-DTZQCDIJSA-N	-2	1	524.381	0.424	1	0		KCAFML
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071316914	562718091	/nfs/dbraw/zinc/71/80/91/562718091.db2.gz	LUWOVOPRCPGURH-XVFCMESISA-N	-3	1	567.126	0.523	1	0		KCAFML
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071316914	562718090	/nfs/dbraw/zinc/71/80/90/562718090.db2.gz	LUWOVOPRCPGURH-XVFCMESISA-N	-3	1	567.126	0.523	1	0		KCAFML
CCOc1nc(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	ZINC000072107344	562721242	/nfs/dbraw/zinc/72/12/42/562721242.db2.gz	GOMWFXXQMLFGBN-VHQAPHLWSA-N	-3	1	567.253	0.137	1	0		KCAFML
CCOc1nc(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	ZINC000072107344	562721241	/nfs/dbraw/zinc/72/12/41/562721241.db2.gz	GOMWFXXQMLFGBN-VHQAPHLWSA-N	-3	1	567.253	0.137	1	0		KCAFML
CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072114004	562722576	/nfs/dbraw/zinc/72/25/76/562722576.db2.gz	RIGGAJIOTBDJTH-CCSCYZPPSA-N	-2	1	736.831	0.280	1	0		KCAFML
CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072114005	562722590	/nfs/dbraw/zinc/72/25/90/562722590.db2.gz	RIGGAJIOTBDJTH-BYIYZAFRSA-N	-2	1	736.831	0.280	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072120289	562724024	/nfs/dbraw/zinc/72/40/24/562724024.db2.gz	ZDKLQJLQAFWQHB-CCSCYZPPSA-N	-2	1	736.831	0.136	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072120290	562724013	/nfs/dbraw/zinc/72/40/13/562724013.db2.gz	ZDKLQJLQAFWQHB-BYIYZAFRSA-N	-2	1	736.831	0.136	1	0		KCAFML
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072120291	562724008	/nfs/dbraw/zinc/72/40/08/562724008.db2.gz	FCMRDIVHLZWYIZ-HJBDBDOVSA-N	-2	1	736.831	0.136	1	0		KCAFML
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072120292	562724036	/nfs/dbraw/zinc/72/40/36/562724036.db2.gz	FCMRDIVHLZWYIZ-BTHRYZMCSA-N	-2	1	736.831	0.136	1	0		KCAFML
O=C(Cn1c(=O)ccn([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)c1=O)c1ccccc1	ZINC000072129913	562726570	/nfs/dbraw/zinc/72/65/70/562726570.db2.gz	VFXKDYBJGPCICW-DTZQCDIJSA-N	-3	1	669.193	0.098	1	0		KCAFML
O=C(Cn1c(=O)ccn([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)c1=O)c1ccccc1	ZINC000072129913	562726569	/nfs/dbraw/zinc/72/65/69/562726569.db2.gz	VFXKDYBJGPCICW-DTZQCDIJSA-N	-3	1	669.193	0.098	1	0		KCAFML
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1)CC2	ZINC000072132850	562726977	/nfs/dbraw/zinc/72/69/77/562726977.db2.gz	UNLZLSUQWXJCQM-SANMLTNESA-N	-2	1	743.811	0.327	1	0		KCAFML
CC[C@H](C)[C@@H](NC(=O)[N-]S(=O)(=O)c1ccccc1C)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000072141870	562729422	/nfs/dbraw/zinc/72/94/22/562729422.db2.gz	UFVHKCYIBIFVDR-GZRFBZBPSA-N	-2	1	536.611	0.439	1	0		KCAFML
CC[C@H](C)[C@@H](NC(=O)[N-]S(=O)(=O)c1ccccc1C)C(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000072141872	562729484	/nfs/dbraw/zinc/72/94/84/562729484.db2.gz	UFVHKCYIBIFVDR-JNAXZKDPSA-N	-2	1	536.611	0.439	1	0		KCAFML
CC[C@H](C)[C@@H](NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000072141874	562729453	/nfs/dbraw/zinc/72/94/53/562729453.db2.gz	PEXUOZAJXFDWQQ-SOVGHPHASA-N	-2	1	540.574	0.270	1	0		KCAFML
CC[C@H](C)[C@@H](NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000072141877	562729447	/nfs/dbraw/zinc/72/94/47/562729447.db2.gz	PEXUOZAJXFDWQQ-BOFPYLFWSA-N	-2	1	540.574	0.270	1	0		KCAFML
CC(=O)OC[C@H]1O[C@@H](OC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000073200175	562736103	/nfs/dbraw/zinc/73/61/03/562736103.db2.gz	KBKMLLURPXFCLB-QAAFWDSISA-N	-2	1	592.380	0.259	1	0		KCAFML
CC(=O)OC[C@H]1O[C@@H](OC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000073200175	562736102	/nfs/dbraw/zinc/73/61/02/562736102.db2.gz	KBKMLLURPXFCLB-QAAFWDSISA-N	-2	1	592.380	0.259	1	0		KCAFML
CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000085507492	291658045	/nfs/dbraw/zinc/65/80/45/291658045.db2.gz	XXWDZQPVGPVAMX-QDEAGZRKSA-N	-2	1	703.815	0.777	1	0	biogenic,in-vitro	KCAFML
CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NC[NH2+]C)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32	ZINC000085507755	560074387	/nfs/dbraw/zinc/07/43/87/560074387.db2.gz	QVOGHWFGCOQRFE-GENGGWCRSA-N	-2	1	582.676	0.059	1	0	biogenic,in-vitro	KCAFML
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2[O-])cc1	ZINC000085588504	571783839	/nfs/dbraw/zinc/78/38/39/571783839.db2.gz	VRCBYTZZZFFKEN-PIOWIHJBSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc([O-])c3c2=O)cc1	ZINC000085588504	571783838	/nfs/dbraw/zinc/78/38/38/571783838.db2.gz	VRCBYTZZZFFKEN-PIOWIHJBSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2[O-])cc1	ZINC000085588510	571783774	/nfs/dbraw/zinc/78/37/74/571783774.db2.gz	VRCBYTZZZFFKEN-VUSSFZIGSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc([O-])c3c2=O)cc1	ZINC000085588510	571783772	/nfs/dbraw/zinc/78/37/72/571783772.db2.gz	VRCBYTZZZFFKEN-VUSSFZIGSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095535773	562753829	/nfs/dbraw/zinc/75/38/29/562753829.db2.gz	NQQLTZINLLJTDY-HYORAKBMSA-N	-2	1	774.872	0.797	1	0		KCAFML
CC(=O)NCCCCCC(=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	ZINC000095538103	562754495	/nfs/dbraw/zinc/75/44/95/562754495.db2.gz	OCYVADMNARTJAR-FGSUIDRYSA-N	-3	1	761.556	0.160	1	0		KCAFML
CC(=O)NCCCCCC(=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	ZINC000095538103	562754494	/nfs/dbraw/zinc/75/44/94/562754494.db2.gz	OCYVADMNARTJAR-FGSUIDRYSA-N	-3	1	761.556	0.160	1	0		KCAFML
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-])C(C)C	ZINC000095538169	562754529	/nfs/dbraw/zinc/75/45/29/562754529.db2.gz	QMHHPKNTUPGYCX-VKGMDSSZSA-N	-2	1	825.961	0.700	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(C)C)C(C)C)C(=O)[O-]	ZINC000095540548	562755823	/nfs/dbraw/zinc/75/58/23/562755823.db2.gz	FTOSTWVPADVYQP-VKGMDSSZSA-N	-2	1	811.934	0.310	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095541721	562756292	/nfs/dbraw/zinc/75/62/92/562756292.db2.gz	FCHVBJPUWRSWLL-GSQFFSSQSA-N	-2	1	798.939	0.821	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095541722	562756299	/nfs/dbraw/zinc/75/62/99/562756299.db2.gz	FCHVBJPUWRSWLL-UXCKDUEESA-N	-2	1	798.939	0.821	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095547004	562758649	/nfs/dbraw/zinc/75/86/49/562758649.db2.gz	NWJQONJUCQTIOU-ABOOINFISA-N	-2	1	770.848	0.332	1	0		KCAFML
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095547007	562758654	/nfs/dbraw/zinc/75/86/54/562758654.db2.gz	WZCKNGPFDZAUDN-PVAFOZJBSA-N	-2	1	748.842	0.280	1	0		KCAFML
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095547008	562758658	/nfs/dbraw/zinc/75/86/58/562758658.db2.gz	WZCKNGPFDZAUDN-MMJWUUHPSA-N	-2	1	748.842	0.280	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095548640	562759341	/nfs/dbraw/zinc/75/93/41/562759341.db2.gz	MKZHMDBHWUGCGW-WSLLFAHXSA-N	-2	1	821.933	0.763	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000095548656	562759350	/nfs/dbraw/zinc/75/93/50/562759350.db2.gz	NZHHGAGNSQUDDV-LXCRQRAFSA-N	-2	1	820.023	0.786	1	0		KCAFML
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000095558472	562762457	/nfs/dbraw/zinc/76/24/57/562762457.db2.gz	LRVVOOPVEJSPJK-VGGFQOEISA-N	-2	1	657.769	0.503	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccsc1)C(C)C)C(C)C)C(=O)[O-]	ZINC000095606306	562782005	/nfs/dbraw/zinc/78/20/05/562782005.db2.gz	UJKDPNSTIQREEZ-BFIHGEENSA-N	-2	1	817.963	0.371	1	0		KCAFML
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)NCc1ccccc1)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-]	ZINC000095608030	562783312	/nfs/dbraw/zinc/78/33/12/562783312.db2.gz	GIOBFHPDWYAENO-VKGMDSSZSA-N	-2	1	811.934	0.310	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@]1(C)CC)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000095615732	562787514	/nfs/dbraw/zinc/78/75/14/562787514.db2.gz	MHQAQGNGQPOUAO-JADCPJOBSA-N	-2	1	797.303	0.420	1	0		KCAFML
CCCCCC(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-]	ZINC000096014538	574417143	/nfs/dbraw/zinc/41/71/43/574417143.db2.gz	WPIVBCGRGVNDDT-PZLTVSJUSA-N	-4	1	907.723	0.204	1	0	endogenous,in-man	KCAFML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@H]2OC(=O)c2ccccc2)c(N)n1	ZINC000096271043	562793632	/nfs/dbraw/zinc/79/36/32/562793632.db2.gz	KKIOXGKWHHDPLE-QZDOHJIMSA-N	-2	1	577.405	0.841	1	0		KCAFML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@H]2OC(=O)c2ccccc2)c(N)n1	ZINC000096271043	562793631	/nfs/dbraw/zinc/79/36/31/562793631.db2.gz	KKIOXGKWHHDPLE-QZDOHJIMSA-N	-2	1	577.405	0.841	1	0		KCAFML
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@]1(C)CC)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000096904352	562798302	/nfs/dbraw/zinc/79/83/02/562798302.db2.gz	MHQAQGNGQPOUAO-MFSCQBLASA-N	-2	1	797.303	0.420	1	0		KCAFML
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2[O-])cc1	ZINC000100773931	571818928	/nfs/dbraw/zinc/81/89/28/571818928.db2.gz	VRCBYTZZZFFKEN-NKPUZQDRSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc([O-])c3c2=O)cc1	ZINC000100773931	571818925	/nfs/dbraw/zinc/81/89/25/571818925.db2.gz	VRCBYTZZZFFKEN-NKPUZQDRSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2[O-])cc1	ZINC000100773936	571818880	/nfs/dbraw/zinc/81/88/80/571818880.db2.gz	VRCBYTZZZFFKEN-GCDAFWFQSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc([O-])c3c2=O)cc1	ZINC000100773936	571818877	/nfs/dbraw/zinc/81/88/77/571818877.db2.gz	VRCBYTZZZFFKEN-GCDAFWFQSA-N	-2	1	532.454	0.379	1	0	endogenous,in-man	KCAFML
CCCCCSc1nc2c(ncnc2N)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	ZINC000169317034	562855865	/nfs/dbraw/zinc/85/58/65/562855865.db2.gz	RYNQZAUYSQLOBE-IDTAVKCVSA-N	-3	1	609.384	0.653	1	0		KCAFML
CCCCCSc1nc2c(ncnc2N)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	ZINC000169317034	562855864	/nfs/dbraw/zinc/85/58/64/562855864.db2.gz	RYNQZAUYSQLOBE-IDTAVKCVSA-N	-3	1	609.384	0.653	1	0		KCAFML
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)[P@](=O)([O-])O	ZINC000169333888	562859410	/nfs/dbraw/zinc/85/94/10/562859410.db2.gz	JLRSTRPIBMWOKM-CTSOBWNQSA-N	-2	1	501.473	0.455	1	0		KCAFML
O=c1nc(NOCCCc2ccc(Br)cc2)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	ZINC000169340936	562860672	/nfs/dbraw/zinc/86/06/72/562860672.db2.gz	ZZVKCNXEXXPUFN-MWQQHZPXSA-N	-3	1	696.230	0.945	1	0		KCAFML
O=c1nc(NOCCCc2ccc(Br)cc2)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	ZINC000169340936	562860671	/nfs/dbraw/zinc/86/06/71/562860671.db2.gz	ZZVKCNXEXXPUFN-MWQQHZPXSA-N	-3	1	696.230	0.945	1	0		KCAFML
O=c1nc(NOCCCc2cccc(I)c2)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	ZINC000169340938	562860664	/nfs/dbraw/zinc/86/06/64/562860664.db2.gz	BSXYCTKWYPJKSC-MWQQHZPXSA-N	-3	1	743.230	0.787	1	0		KCAFML
O=c1nc(NOCCCc2cccc(I)c2)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	ZINC000169340938	562860663	/nfs/dbraw/zinc/86/06/63/562860663.db2.gz	BSXYCTKWYPJKSC-MWQQHZPXSA-N	-3	1	743.230	0.787	1	0		KCAFML
O=c1nc(NOCCCc2ccc(I)cc2)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	ZINC000169340940	562860677	/nfs/dbraw/zinc/86/06/77/562860677.db2.gz	XUECUURNOIRWRO-MWQQHZPXSA-N	-3	1	743.230	0.787	1	0		KCAFML
O=c1nc(NOCCCc2ccc(I)cc2)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	ZINC000169340940	562860676	/nfs/dbraw/zinc/86/06/76/562860676.db2.gz	XUECUURNOIRWRO-MWQQHZPXSA-N	-3	1	743.230	0.787	1	0		KCAFML
O=c1nc(NOCCCc2ccc3ccccc3c2)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	ZINC000169340960	562860705	/nfs/dbraw/zinc/86/07/05/562860705.db2.gz	MXBRGZVUXNVHNI-CWJKEVGVSA-N	-3	1	667.394	1.335	1	0		KCAFML
O=c1nc(NOCCCc2ccc3ccccc3c2)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	ZINC000169340960	562860704	/nfs/dbraw/zinc/86/07/04/562860704.db2.gz	MXBRGZVUXNVHNI-CWJKEVGVSA-N	-3	1	667.394	1.335	1	0		KCAFML
CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000169345738	562861670	/nfs/dbraw/zinc/86/16/70/562861670.db2.gz	KYOVWIGUACKKMX-WVSUBDOOSA-N	-2	1	596.471	0.560	1	0		KCAFML
CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000169345738	562861669	/nfs/dbraw/zinc/86/16/69/562861669.db2.gz	KYOVWIGUACKKMX-WVSUBDOOSA-N	-2	1	596.471	0.560	1	0		KCAFML
C[C@H](N[C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000253647945	562882614	/nfs/dbraw/zinc/88/26/14/562882614.db2.gz	UKWFJDDXIJOZTE-HXFGRODQSA-N	-3	1	504.540	0.363	1	0		KCAFML
C[C@H](N[C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000253647947	562882610	/nfs/dbraw/zinc/88/26/10/562882610.db2.gz	UKWFJDDXIJOZTE-YYTXDEJISA-N	-3	1	504.540	0.363	1	0		KCAFML
CC[C@H](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@@H](C)CC)C(=O)NCC(=O)[O-]	ZINC000299828196	562884385	/nfs/dbraw/zinc/88/43/85/562884385.db2.gz	STBPMVIZSUHXME-NTPKDUSHSA-N	-2	1	811.934	0.106	1	0		KCAFML
CCCCCCSc1nc2c(nnn2[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	ZINC000299835375	562886837	/nfs/dbraw/zinc/88/68/37/562886837.db2.gz	ZVFIDHKLFPDXLF-IDTAVKCVSA-N	-3	1	624.399	0.438	1	0		KCAFML
CCCCCCSc1nc2c(nnn2[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	ZINC000299835375	562886836	/nfs/dbraw/zinc/88/68/36/562886836.db2.gz	ZVFIDHKLFPDXLF-IDTAVKCVSA-N	-3	1	624.399	0.438	1	0		KCAFML
CNc1nc(Cl)nc2c1ncn2[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	ZINC000299847224	562889852	/nfs/dbraw/zinc/88/98/52/562889852.db2.gz	YGFPUJVRQHFEHN-TYRYUSMXSA-N	-3	1	565.693	0.148	1	0		KCAFML
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