smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(=O)c2c([nH]1)NC[C@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000001532996	562920500	/nfs/dbraw/zinc/92/05/00/562920500.db2.gz	NNRREABNCQVKTF-ABAIWWIYSA-N	-2	0	472.458	-0.353	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)N[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001576390	562921531	/nfs/dbraw/zinc/92/15/31/562921531.db2.gz	ICUKXARDKIYKDA-DOMZBBRYSA-N	-2	0	472.458	-0.210	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)N[C@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001576391	562921494	/nfs/dbraw/zinc/92/14/94/562921494.db2.gz	ICUKXARDKIYKDA-WFASDCNBSA-N	-2	0	472.458	-0.210	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)N[C@@H](CN(C=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001576392	562921553	/nfs/dbraw/zinc/92/15/53/562921553.db2.gz	ICUKXARDKIYKDA-IUODEOHRSA-N	-2	0	472.458	-0.210	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)N[C@H](CN(C=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001576393	562921522	/nfs/dbraw/zinc/92/15/22/562921522.db2.gz	ICUKXARDKIYKDA-SWLSCSKDSA-N	-2	0	472.458	-0.210	1	0		JBAFRL
CN(Cc1nc2c(N)nc(N)nc2nc1N)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001648115	562922291	/nfs/dbraw/zinc/92/22/91/562922291.db2.gz	JXBQVTXBIDNTBV-LLVKDONJSA-N	-2	0	469.462	-0.149	1	0		JBAFRL
[NH3+][C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000001649352	562922373	/nfs/dbraw/zinc/92/23/73/562922373.db2.gz	QHXAZCRNUPCCKB-HOTGVXAUSA-N	-2	0	472.497	-0.138	1	0		JBAFRL
[NH3+][C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000001649353	562922380	/nfs/dbraw/zinc/92/23/80/562922380.db2.gz	QHXAZCRNUPCCKB-CVEARBPZSA-N	-2	0	472.497	-0.138	1	0		JBAFRL
[NH3+][C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000001649354	562922351	/nfs/dbraw/zinc/92/23/51/562922351.db2.gz	QHXAZCRNUPCCKB-JKSUJKDBSA-N	-2	0	472.497	-0.138	1	0		JBAFRL
[NH3+][C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000001649355	562922355	/nfs/dbraw/zinc/92/23/55/562922355.db2.gz	QHXAZCRNUPCCKB-HZPDHXFCSA-N	-2	0	472.497	-0.138	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1	ZINC000001654774	562922610	/nfs/dbraw/zinc/92/26/10/562922610.db2.gz	AZBMALLCUFVCHQ-ZDUSSCGKSA-N	-2	0	490.502	-0.319	1	0		JBAFRL
CN(Cc1cnc2c(n1)C(N)=NN(N)N2)c1ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1	ZINC000001654776	562922605	/nfs/dbraw/zinc/92/26/05/562922605.db2.gz	TWVXIMJTYAKSDP-ZDUSSCGKSA-N	-2	0	493.421	-1.000	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000001762238	562923355	/nfs/dbraw/zinc/92/33/55/562923355.db2.gz	JQAKXKHXMHECMP-LBPRGKRZSA-N	-2	0	476.475	-0.207	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CCN21	ZINC000001859501	562923560	/nfs/dbraw/zinc/92/35/60/562923560.db2.gz	MNEFBZMEOHOHKX-KBPBESRZSA-N	-2	0	471.474	-0.479	1	0		JBAFRL
Nc1nc2c(ncn2C[C@H](CNC(=O)c2ccccc2C(=O)[O-])OC[P@@](=O)([O-])O)c(N)n1	ZINC000003653391	562927668	/nfs/dbraw/zinc/92/76/68/562927668.db2.gz	APCYPZIULDGQKE-VIFPVBQESA-N	-2	0	465.363	-0.361	1	0		JBAFRL
Nc1nc2c(ncn2C[C@@H](CNC(=O)c2ccccc2C(=O)[O-])OC[P@@](=O)([O-])O)c(N)n1	ZINC000003653395	562927630	/nfs/dbraw/zinc/92/76/30/562927630.db2.gz	APCYPZIULDGQKE-SECBINFHSA-N	-2	0	465.363	-0.361	1	0		JBAFRL
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-])c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000003869909	560190542	/nfs/dbraw/zinc/19/05/42/560190542.db2.gz	YTNIXZGTHTVJBW-YRGRVCCFSA-N	-2	0	458.364	-0.933	1	0	in-vitro,metabolite	JBAFRL
O=C([O-])CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000003874330	562929722	/nfs/dbraw/zinc/92/97/22/562929722.db2.gz	SRAHBOKVSSZEHQ-LSDHHAIUSA-N	-3	0	499.498	-0.522	1	0	in-vivo	JBAFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])Nc2ccccc2C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000004096068	560193785	/nfs/dbraw/zinc/19/37/85/560193785.db2.gz	VRPRDYILQKJWNN-XNIJJKJLSA-N	-2	0	466.347	-0.045	1	0	in-vitro	JBAFRL
N=CN1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228294	574412243	/nfs/dbraw/zinc/41/22/43/574412243.db2.gz	YCWUVLPMLLBDCU-CHWSQXEVSA-N	-3	0	472.462	-0.280	1	0	endogenous,in-man	JBAFRL
NC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004621596	562933507	/nfs/dbraw/zinc/93/35/07/562933507.db2.gz	MDAPHAGGBASXDR-RYUDHWBXSA-N	-2	0	488.461	-0.809	1	0		JBAFRL
Nc1nc(=O)c(CCCN(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(N)[nH]1	ZINC000004650639	562933497	/nfs/dbraw/zinc/93/34/97/562933497.db2.gz	KOOBXXUWGKUQCV-AWEZNQCLSA-N	-2	0	460.447	-0.422	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000004770165	562933697	/nfs/dbraw/zinc/93/36/97/562933697.db2.gz	NNRREABNCQVKTF-NHYWBVRUSA-N	-2	0	472.458	-0.353	1	0		JBAFRL
N=C1N(c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)C[C@H]2CNc3[nH]c(N)nc(=O)c3N12	ZINC000005371091	562933964	/nfs/dbraw/zinc/93/39/64/562933964.db2.gz	MMWONQKGQCXCTD-NEPJUHHUSA-N	-2	0	470.446	-0.132	1	0		JBAFRL
N=C1N(c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)C[C@@H]2CNc3[nH]c(N)nc(=O)c3N12	ZINC000005371093	562933879	/nfs/dbraw/zinc/93/38/79/562933879.db2.gz	MMWONQKGQCXCTD-RYUDHWBXSA-N	-2	0	470.446	-0.132	1	0		JBAFRL
N=C1N(c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)C[C@H]2CNc3[nH]c(N)nc(=O)c3N12	ZINC000005371094	562933906	/nfs/dbraw/zinc/93/39/06/562933906.db2.gz	MMWONQKGQCXCTD-VXGBXAGGSA-N	-2	0	470.446	-0.545	1	0		JBAFRL
N=C1N(c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)C[C@@H]2CNc3[nH]c(N)nc(=O)c3N12	ZINC000005371095	562933929	/nfs/dbraw/zinc/93/39/29/562933929.db2.gz	MMWONQKGQCXCTD-NWDGAFQWSA-N	-2	0	470.446	-0.132	1	0		JBAFRL
NC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005385489	562933886	/nfs/dbraw/zinc/93/38/86/562933886.db2.gz	MDAPHAGGBASXDR-NEPJUHHUSA-N	-2	0	488.461	-0.397	1	0		JBAFRL
NC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005385490	562933948	/nfs/dbraw/zinc/93/39/48/562933948.db2.gz	MDAPHAGGBASXDR-VXGBXAGGSA-N	-2	0	488.461	-0.397	1	0		JBAFRL
NC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005385491	562933960	/nfs/dbraw/zinc/93/39/60/562933960.db2.gz	MDAPHAGGBASXDR-NWDGAFQWSA-N	-2	0	488.461	-0.397	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CCN21	ZINC000005385587	562933916	/nfs/dbraw/zinc/93/39/16/562933916.db2.gz	MNEFBZMEOHOHKX-KGLIPLIRSA-N	-2	0	471.474	-0.067	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CCN21	ZINC000005385588	562933957	/nfs/dbraw/zinc/93/39/57/562933957.db2.gz	MNEFBZMEOHOHKX-ZIAGYGMSSA-N	-2	0	471.474	-0.067	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1	ZINC000005493729	562934034	/nfs/dbraw/zinc/93/40/34/562934034.db2.gz	AZBMALLCUFVCHQ-CYBMUJFWSA-N	-2	0	490.502	-0.319	1	0		JBAFRL
Nc1nc(=O)n([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1F	ZINC000008214364	562938934	/nfs/dbraw/zinc/93/89/34/562938934.db2.gz	QUDZLOFPUQAPJS-VDTYLAMSSA-N	-4	0	467.132	-0.239	1	0		JBAFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@@H]1O	ZINC000012501214	560212428	/nfs/dbraw/zinc/21/24/28/560212428.db2.gz	NLIHPCYXRYQPSD-GOZTUDAPSA-N	-4	0	491.183	-0.600	1	0	in-vitro	JBAFRL
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@@H]1O	ZINC000012501216	560212511	/nfs/dbraw/zinc/21/25/11/560212511.db2.gz	NLIHPCYXRYQPSD-KORWRZNCSA-N	-4	0	491.183	-0.600	1	0	in-vitro	JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1)C2	ZINC000013454610	562965020	/nfs/dbraw/zinc/96/50/20/562965020.db2.gz	RYAKEVWNSQUJCU-YGRLFVJLSA-N	-2	0	480.503	-0.078	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1)C2	ZINC000013454613	562965009	/nfs/dbraw/zinc/96/50/09/562965009.db2.gz	RYAKEVWNSQUJCU-HZMBPMFUSA-N	-2	0	480.503	-0.078	1	0		JBAFRL
C[C@H](NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000013471965	562965754	/nfs/dbraw/zinc/96/57/54/562965754.db2.gz	XTYPAMGFYOCXFG-NHYWBVRUSA-N	-2	0	498.493	-0.756	1	0		JBAFRL
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)CCNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013471966	562965725	/nfs/dbraw/zinc/96/57/25/562965725.db2.gz	JQVJWBHCOVRQMO-HNNXBMFYSA-N	-2	0	498.493	-0.755	1	0		JBAFRL
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000013471968	562965748	/nfs/dbraw/zinc/96/57/48/562965748.db2.gz	IZYGGZOINKCFMQ-AWEZNQCLSA-N	-2	0	480.503	-0.976	1	0		JBAFRL
Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000013471969	562965776	/nfs/dbraw/zinc/96/57/76/562965776.db2.gz	BPWWJLAJXGRDIM-ZFWWWQNUSA-N	-2	0	494.530	-0.587	1	0		JBAFRL
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000013471970	562965713	/nfs/dbraw/zinc/96/57/13/562965713.db2.gz	FMVHVBIRMKHJQQ-HNNXBMFYSA-N	-2	0	494.530	-0.585	1	0		JBAFRL
O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCCn1ccnc1	ZINC000013472255	562965825	/nfs/dbraw/zinc/96/58/25/562965825.db2.gz	AFMNJNFNIPIFIL-INIZCTEOSA-N	-3	0	490.469	-0.102	1	0		JBAFRL
NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c(I)c1	ZINC000013472908	562966061	/nfs/dbraw/zinc/96/60/61/562966061.db2.gz	UDKQWUMBUGHGPW-UHFFFAOYSA-N	-2	0	471.229	-0.652	1	0		JBAFRL
CSc1nc2c(ncn2[C@@H]2[C@@H]3C[C@]3(CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000013473505	562966296	/nfs/dbraw/zinc/96/62/96/562966296.db2.gz	WJDVSMBTIILRAJ-GCDQPJFUSA-N	-3	0	483.336	-0.361	1	0		JBAFRL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1N	ZINC000013512804	560218066	/nfs/dbraw/zinc/21/80/66/560218066.db2.gz	NGYHUCPPLJOZIX-XLPZGREQSA-N	-4	0	481.184	-0.874	1	0	in-vitro	JBAFRL
Nc1nc(N)c2nc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000013525040	562971436	/nfs/dbraw/zinc/97/14/36/562971436.db2.gz	WNHAUPDSBGEACT-LBPRGKRZSA-N	-2	0	469.414	-0.011	1	0		JBAFRL
N=CN1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013539058	574413321	/nfs/dbraw/zinc/41/33/21/574413321.db2.gz	YCWUVLPMLLBDCU-QWHCGFSZSA-N	-2	0	472.462	-0.280	1	0	endogenous,in-vitro	JBAFRL
Cc1cn([C@H]2C[C@H](F)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000013540929	562973063	/nfs/dbraw/zinc/97/30/63/562973063.db2.gz	UNKRRBWXJZNMAN-XLPZGREQSA-N	-4	0	484.159	-0.186	1	0		JBAFRL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])N[C@@H](c3ccccc3)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000013553346	562973247	/nfs/dbraw/zinc/97/32/47/562973247.db2.gz	XKLUUDNGEHZWAC-DIAXPKBXSA-N	-2	0	492.318	-0.972	1	0		JBAFRL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])N[C@H](c3ccccc3)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000013553348	562973258	/nfs/dbraw/zinc/97/32/58/562973258.db2.gz	XKLUUDNGEHZWAC-DVLUHMITSA-N	-2	0	492.318	-0.972	1	0		JBAFRL
Nc1nc2c(ncn2[C@H]2C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000013558737	581098365	/nfs/dbraw/zinc/09/83/65/581098365.db2.gz	FBSKDDHRSQBRNC-NKWVEPMBSA-N	-3	0	487.195	-0.043	1	0		JBAFRL
Nc1nc(=O)n([C@H]2CS[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1F	ZINC000013642543	562980355	/nfs/dbraw/zinc/98/03/55/562980355.db2.gz	WIEOLFZNMKSGEX-RITPCOANSA-N	-4	0	487.188	-0.104	1	0		JBAFRL
CC(=O)N[C@@H](CSC(=O)NCCCCNC(=O)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000013671455	562982478	/nfs/dbraw/zinc/98/24/78/562982478.db2.gz	WGHZTKSSESOAMV-RYUDHWBXSA-N	-2	0	466.538	-0.169	1	0		JBAFRL
Cc1cn([C@@H]2C[C@@H](F)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000013779701	562991481	/nfs/dbraw/zinc/99/14/81/562991481.db2.gz	UNKRRBWXJZNMAN-CSMHCCOUSA-N	-4	0	484.159	-0.186	1	0		JBAFRL
O=c1ccn([C@@H]2C[C@@H](F)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013779709	562991493	/nfs/dbraw/zinc/99/14/93/562991493.db2.gz	VVPGYVUQJIIYAD-CHKWXVPMSA-N	-4	0	470.132	-0.495	1	0		JBAFRL
Nc1ccn([C@@H]2C[C@@H](F)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000013779717	562991554	/nfs/dbraw/zinc/99/15/54/562991554.db2.gz	MJSJIZBGQQEKDP-CHKWXVPMSA-N	-4	0	469.148	-0.206	1	0		JBAFRL
CNc1nc(Cl)nc2c1ncn2CC(=O)N(CCOP(=O)([O-])[O-])CCOP(=O)([O-])[O-]	ZINC000013805516	562995136	/nfs/dbraw/zinc/99/51/36/562995136.db2.gz	RMUUCNYOFPVHKA-UHFFFAOYSA-N	-4	0	488.718	-0.431	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-])cc1	ZINC000013860908	563002280	/nfs/dbraw/zinc/00/22/80/563002280.db2.gz	BBXRHFBLWJWOCL-JSGCOSHPSA-N	-2	0	470.446	-0.761	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](O)CC(=O)[O-])cc1	ZINC000013860909	563002304	/nfs/dbraw/zinc/00/23/04/563002304.db2.gz	BBXRHFBLWJWOCL-GXTWGEPZSA-N	-2	0	470.446	-0.761	1	0		JBAFRL
Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-])cc3)cnc2n1	ZINC000013860910	563002291	/nfs/dbraw/zinc/00/22/91/563002291.db2.gz	AWTWWFPVTXYYSK-JSGCOSHPSA-N	-2	0	455.431	-0.612	1	0		JBAFRL
Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](O)CC(=O)[O-])cc3)cnc2n1	ZINC000013860911	563002282	/nfs/dbraw/zinc/00/22/82/563002282.db2.gz	AWTWWFPVTXYYSK-GXTWGEPZSA-N	-2	0	455.431	-0.612	1	0		JBAFRL
Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-])cc3)cnc2n1	ZINC000013860912	563002287	/nfs/dbraw/zinc/00/22/87/563002287.db2.gz	AWTWWFPVTXYYSK-OCCSQVGLSA-N	-2	0	455.431	-0.612	1	0		JBAFRL
Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](O)CC(=O)[O-])cc3)cnc2n1	ZINC000013860913	563002281	/nfs/dbraw/zinc/00/22/81/563002281.db2.gz	AWTWWFPVTXYYSK-TZMCWYRMSA-N	-2	0	455.431	-0.612	1	0		JBAFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[C@@H](C)C(=O)N[C@@H](C)C(N)=O	ZINC000013915097	563004670	/nfs/dbraw/zinc/00/46/70/563004670.db2.gz	OCAZUTUOYLAIOA-OSRSDYAFSA-N	-2	0	498.473	-0.453	1	0	in-vitro	JBAFRL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000016052541	563012984	/nfs/dbraw/zinc/01/29/84/563012984.db2.gz	ZHUWBKDWWGKIEN-FMKGYKFTSA-N	-2	0	480.259	-0.531	1	0	in-vivo,metabolite	JBAFRL
O=P([O-])([O-])Oc1ccc(OP(=O)([O-])[O-])c(OP(=O)([O-])[O-])c1OP(=O)([O-])[O-]	ZINC000016052552	563012890	/nfs/dbraw/zinc/01/28/90/563012890.db2.gz	UKRGHRHHBNLNDD-UHFFFAOYSA-N	-8	0	462.026	-0.427	1	0	in-vitro	JBAFRL
CN(C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000017107356	563013443	/nfs/dbraw/zinc/01/34/43/563013443.db2.gz	WMFRXDJGBVRUOO-KBPBESRZSA-N	-2	0	473.490	-0.233	1	0		JBAFRL
CN(C[C@H]1CNc2[nH]c(N)nc(=O)c2N1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000017107358	563013415	/nfs/dbraw/zinc/01/34/15/563013415.db2.gz	WMFRXDJGBVRUOO-KGLIPLIRSA-N	-2	0	473.490	-0.233	1	0		JBAFRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000017127914	563013552	/nfs/dbraw/zinc/01/35/52/563013552.db2.gz	BPCLDCNZBUYGOD-BPUTZDHNSA-N	-2	0	462.459	-0.179	1	0		JBAFRL
CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000019366903	563015060	/nfs/dbraw/zinc/01/50/60/563015060.db2.gz	YYXCSLKNROHMQR-GJZGRUSLSA-N	-2	0	488.538	-0.204	1	0		JBAFRL
CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)[O-])[C@@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000022034091	563016751	/nfs/dbraw/zinc/01/67/51/563016751.db2.gz	YYXCSLKNROHMQR-CABCVRRESA-N	-2	0	488.538	-0.204	1	0		JBAFRL
O=C(NOCCOc1cccc(OCCONC(=O)NP(=O)([O-])[O-])c1)NP(=O)([O-])[O-]	ZINC000026185192	563023992	/nfs/dbraw/zinc/02/39/92/563023992.db2.gz	LGTUEJHZCRHNBI-UHFFFAOYSA-N	-4	0	474.256	-0.909	1	0		JBAFRL
CN(C[C@@H]1Cc2c(nc(N)[nH]c2=O)NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026402459	563027670	/nfs/dbraw/zinc/02/76/70/563027670.db2.gz	UCYVCUXSVUVUKI-FZMZJTMJSA-N	-3	0	472.458	-0.353	1	0		JBAFRL
CN(C[C@H]1Cc2c(nc(N)[nH]c2=O)NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026402463	563027677	/nfs/dbraw/zinc/02/76/77/563027677.db2.gz	UCYVCUXSVUVUKI-RISCZKNCSA-N	-3	0	472.458	-0.353	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026470643	563027915	/nfs/dbraw/zinc/02/79/15/563027915.db2.gz	OGQYTBYSLHJGKK-GWCFXTLKSA-N	-2	0	458.431	-0.377	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026470649	563027902	/nfs/dbraw/zinc/02/79/02/563027902.db2.gz	OGQYTBYSLHJGKK-MFKMUULPSA-N	-2	0	458.431	-0.377	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026470655	563027954	/nfs/dbraw/zinc/02/79/54/563027954.db2.gz	OGQYTBYSLHJGKK-GXFFZTMASA-N	-2	0	458.431	-0.377	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026470659	563027929	/nfs/dbraw/zinc/02/79/29/563027929.db2.gz	OGQYTBYSLHJGKK-ZWNOBZJWSA-N	-2	0	458.431	-0.377	1	0		JBAFRL
CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCO)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2	ZINC000026568738	563029879	/nfs/dbraw/zinc/02/98/79/563029879.db2.gz	LUKVZBZBOFMJQT-DNPGIKPUSA-N	-3	0	492.474	-0.657	1	0		JBAFRL
O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)(F)F)C1	ZINC000026716076	563033692	/nfs/dbraw/zinc/03/36/92/563033692.db2.gz	IIECSJAERYANJH-SPPFEBNGSA-N	-6	0	476.142	-0.922	1	0		JBAFRL
Nc1nc(N)c2c(n1)NC(=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104056	563040123	/nfs/dbraw/zinc/04/01/23/563040123.db2.gz	QWIJVTZSPPMNFV-GWCFXTLKSA-N	-2	0	457.447	-0.088	1	0		JBAFRL
Nc1nc(N)c2c(n1)NC(=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104061	563040109	/nfs/dbraw/zinc/04/01/09/563040109.db2.gz	QWIJVTZSPPMNFV-MFKMUULPSA-N	-2	0	457.447	-0.088	1	0		JBAFRL
Nc1nc(N)c2c(n1)NC(=O)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104064	563040133	/nfs/dbraw/zinc/04/01/33/563040133.db2.gz	QWIJVTZSPPMNFV-GXFFZTMASA-N	-2	0	457.447	-0.088	1	0		JBAFRL
Nc1nc(N)c2c(n1)NC(=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104069	563040144	/nfs/dbraw/zinc/04/01/44/563040144.db2.gz	QWIJVTZSPPMNFV-ZWNOBZJWSA-N	-2	0	457.447	-0.088	1	0		JBAFRL
CN(C[C@@H]1Cc2c(N)nc(N)nc2NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027105524	563040231	/nfs/dbraw/zinc/04/02/31/563040231.db2.gz	AAJYDTUUYILICS-FZMZJTMJSA-N	-2	0	471.474	-0.064	1	0		JBAFRL
CN(C[C@H]1Cc2c(N)nc(N)nc2NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027105527	563040226	/nfs/dbraw/zinc/04/02/26/563040226.db2.gz	AAJYDTUUYILICS-RISCZKNCSA-N	-2	0	471.474	-0.064	1	0		JBAFRL
CC[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)[O-])=C(COC(=O)c3ccc(C(=O)[O-])cc3)CS(=O)(=O)[C@H]12	ZINC000027206398	563041734	/nfs/dbraw/zinc/04/17/34/563041734.db2.gz	HHRWXWIURHOBAB-IFXJQAMLSA-N	-2	0	494.478	-0.038	1	0		JBAFRL
Nc1nc(N)c2nc(COC(=O)Cc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000027301191	563042375	/nfs/dbraw/zinc/04/23/75/563042375.db2.gz	IRLMINGKOSHCOR-ZDUSSCGKSA-N	-2	0	483.441	-0.082	1	0		JBAFRL
Nc1nc(=O)c(CCCN(C=O)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(N)[nH]1	ZINC000027643195	563048224	/nfs/dbraw/zinc/04/82/24/563048224.db2.gz	KOOBXXUWGKUQCV-CQSZACIVSA-N	-2	0	460.447	-0.422	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000027657327	563049316	/nfs/dbraw/zinc/04/93/16/563049316.db2.gz	GBGJXLDLMSULMS-NSHDSACASA-N	-2	0	462.448	-0.733	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CS(=O)(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000027657329	563049317	/nfs/dbraw/zinc/04/93/17/563049317.db2.gz	GBGJXLDLMSULMS-LLVKDONJSA-N	-2	0	462.448	-0.733	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-])cc1	ZINC000027703755	563049436	/nfs/dbraw/zinc/04/94/36/563049436.db2.gz	OMXSRTYDUOWNTK-LBPRGKRZSA-N	-2	0	476.475	-0.709	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CS(=O)(=O)[O-])C(=O)[O-])cc1	ZINC000027703760	563049431	/nfs/dbraw/zinc/04/94/31/563049431.db2.gz	OMXSRTYDUOWNTK-GFCCVEGCSA-N	-2	0	476.475	-0.709	1	0		JBAFRL
O=C([O-])CCC(=O)N[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCCn1ccnc1	ZINC000027706843	563049522	/nfs/dbraw/zinc/04/95/22/563049522.db2.gz	AFMNJNFNIPIFIL-MRXNPFEDSA-N	-3	0	490.469	-0.102	1	0		JBAFRL
CCCC[C@@H](N)C(=O)NC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-]	ZINC000027709790	563049714	/nfs/dbraw/zinc/04/97/14/563049714.db2.gz	UBNJODKTIFQJEB-HUUCEWRRSA-N	-3	0	495.485	-0.344	1	0		JBAFRL
CCCC[C@H](N)C(=O)NC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-]	ZINC000027709796	563049721	/nfs/dbraw/zinc/04/97/21/563049721.db2.gz	UBNJODKTIFQJEB-LSDHHAIUSA-N	-3	0	495.485	-0.344	1	0		JBAFRL
CCCC[C@@H](N)C(=O)NC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-]	ZINC000027709799	563049723	/nfs/dbraw/zinc/04/97/23/563049723.db2.gz	UBNJODKTIFQJEB-CABCVRRESA-N	-3	0	495.485	-0.344	1	0		JBAFRL
CCCC[C@H](N)C(=O)NC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-]	ZINC000027709804	563049716	/nfs/dbraw/zinc/04/97/16/563049716.db2.gz	UBNJODKTIFQJEB-GJZGRUSLSA-N	-3	0	495.485	-0.344	1	0		JBAFRL
Nc1nc2ncc(CCOc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000027724264	563050350	/nfs/dbraw/zinc/05/03/50/563050350.db2.gz	KIWDKYBQSARKOL-ZDUSSCGKSA-N	-2	0	456.415	-0.035	1	0		JBAFRL
Nc1nc2ncc(CCOc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000027724271	563050388	/nfs/dbraw/zinc/05/03/88/563050388.db2.gz	KIWDKYBQSARKOL-CYBMUJFWSA-N	-2	0	456.415	-0.035	1	0		JBAFRL
CN1CCN(Cc2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c2ccccc21	ZINC000027758608	581095556	/nfs/dbraw/zinc/09/55/56/581095556.db2.gz	JNENMSJSFPZKHO-ZACQAIPSSA-N	-2	0	468.403	-0.249	1	0		JBAFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C(=O)[O-])c3cccs3)[C@@H]2SC1	ZINC000027765009	563051530	/nfs/dbraw/zinc/05/15/30/563051530.db2.gz	BJMOHFUPQKJWOR-BHDSKKPTSA-N	-2	0	496.552	-0.029	1	0		JBAFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C(=O)[O-])c3cccs3)[C@H]2SC1	ZINC000027765018	563051528	/nfs/dbraw/zinc/05/15/28/563051528.db2.gz	BJMOHFUPQKJWOR-PKFCDNJMSA-N	-2	0	496.552	-0.029	1	0		JBAFRL
CC(=O)N[C@@H](CSC(=O)NCCCCNC(=O)SC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000028467778	563065140	/nfs/dbraw/zinc/06/51/40/563065140.db2.gz	WGHZTKSSESOAMV-TXEJJXNPSA-N	-2	0	466.538	-0.169	1	0		JBAFRL
CC(=O)N[C@H](CSC(=O)NCCCCNC(=O)SC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000028467781	563065094	/nfs/dbraw/zinc/06/50/94/563065094.db2.gz	WGHZTKSSESOAMV-VXGBXAGGSA-N	-2	0	466.538	-0.169	1	0		JBAFRL
CNc1nc(C(N)=O)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@]2(COP(=O)([O-])[O-])C[C@H]12	ZINC000028656397	563074467	/nfs/dbraw/zinc/07/44/67/563074467.db2.gz	STZXCBVAQATUIT-WUUFAPOGSA-N	-4	0	478.295	-0.495	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000028762910	563078407	/nfs/dbraw/zinc/07/84/07/563078407.db2.gz	ZLLDSRTXPHYVLX-LBPRGKRZSA-N	-2	0	476.475	-0.343	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCS(=O)(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000028762912	563078401	/nfs/dbraw/zinc/07/84/01/563078401.db2.gz	ZLLDSRTXPHYVLX-GFCCVEGCSA-N	-2	0	476.475	-0.343	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028763242	563078322	/nfs/dbraw/zinc/07/83/22/563078322.db2.gz	GELPWSJJLNTEIH-NSHDSACASA-N	-2	0	462.363	-0.443	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028763243	563078416	/nfs/dbraw/zinc/07/84/16/563078416.db2.gz	GELPWSJJLNTEIH-LLVKDONJSA-N	-2	0	462.363	-0.443	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCOP(=O)([O-])[O-])C(=O)[O-])cc3)cnc2n1	ZINC000028763649	563078500	/nfs/dbraw/zinc/07/85/00/563078500.db2.gz	OFDRKIQYYPSMTJ-LBPRGKRZSA-N	-3	0	492.389	-0.121	1	0		JBAFRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCOP(=O)([O-])[O-])C(=O)[O-])cc3)cnc2n1	ZINC000028763651	563078515	/nfs/dbraw/zinc/07/85/15/563078515.db2.gz	OFDRKIQYYPSMTJ-GFCCVEGCSA-N	-3	0	492.389	-0.121	1	0		JBAFRL
O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000029135616	563098129	/nfs/dbraw/zinc/09/81/29/563098129.db2.gz	KGPOTWNZIKRANN-FMKGYKFTSA-N	-2	0	460.311	-0.245	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1)C2	ZINC000029337376	563100840	/nfs/dbraw/zinc/10/08/40/563100840.db2.gz	RYAKEVWNSQUJCU-IINYFYTJSA-N	-2	0	480.503	-0.078	1	0		JBAFRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1)C2	ZINC000029337380	563100868	/nfs/dbraw/zinc/10/08/68/563100868.db2.gz	RYAKEVWNSQUJCU-QMTHXVAHSA-N	-2	0	480.503	-0.078	1	0		JBAFRL
CN(Cc1nc2c(N)nc(N)nc2nc1N)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000031870934	563108751	/nfs/dbraw/zinc/10/87/51/563108751.db2.gz	JXBQVTXBIDNTBV-NSHDSACASA-N	-2	0	469.462	-0.149	1	0		JBAFRL
Cc1cn([C@H]2C[C@H](F)[C@@H](COC[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000031997227	563109243	/nfs/dbraw/zinc/10/92/43/563109243.db2.gz	ZYJUSNQMBUQVGJ-DJLDLDEBSA-N	-4	0	498.186	-0.144	1	0		JBAFRL
Nc1nc(=O)n([C@H]2CC[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)cc1F	ZINC000032016989	563109316	/nfs/dbraw/zinc/10/93/16/563109316.db2.gz	ARRTZUVEPRJLPK-CAHLUQPWSA-N	-4	0	469.148	-0.015	1	0	in-vitro	JBAFRL
Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000032025777	563109324	/nfs/dbraw/zinc/10/93/24/563109324.db2.gz	FBSKDDHRSQBRNC-RQJHMYQMSA-N	-4	0	487.195	-0.043	1	0		JBAFRL
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CSCC[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000032138274	563109572	/nfs/dbraw/zinc/10/95/72/563109572.db2.gz	IMVKDOCAHHHTMA-GOBQNSBTSA-N	-2	0	479.437	-0.112	1	0		JBAFRL
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CSCC[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000032138275	563109575	/nfs/dbraw/zinc/10/95/75/563109575.db2.gz	IMVKDOCAHHHTMA-NDXSAKOMSA-N	-2	0	479.437	-0.112	1	0		JBAFRL
O=C([O-])C[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000033495091	563110611	/nfs/dbraw/zinc/11/06/11/563110611.db2.gz	NBHFRTZFBKILBJ-XLPZGREQSA-N	-2	0	476.116	-0.924	1	0		JBAFRL
Cc1cn([C@H]2C[C@@](C)(O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000034108560	563112173	/nfs/dbraw/zinc/11/21/73/563112173.db2.gz	XYPOBTJWAOKHMT-SOCHQFKDSA-N	-4	0	496.195	-0.773	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-])cc1	ZINC000034801954	563115850	/nfs/dbraw/zinc/11/58/50/563115850.db2.gz	BBXRHFBLWJWOCL-OCCSQVGLSA-N	-2	0	470.446	-0.761	1	0		JBAFRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](O)CC(=O)[O-])cc1	ZINC000034801955	563115871	/nfs/dbraw/zinc/11/58/71/563115871.db2.gz	BBXRHFBLWJWOCL-TZMCWYRMSA-N	-2	0	470.446	-0.761	1	0		JBAFRL
N=c1c2ncn3c2ncn1CCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H]3[C@H](O)[C@@H]1O	ZINC000035033705	563118358	/nfs/dbraw/zinc/11/83/58/563118358.db2.gz	JKTNECNORXAKTO-IDTAVKCVSA-N	-2	0	481.295	-0.624	1	0		JBAFRL
N=c1c2ncn3c2ncn1CCCCCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H]3[C@H](O)[C@@H]1O	ZINC000035033715	563118337	/nfs/dbraw/zinc/11/83/37/563118337.db2.gz	XJOAGHAJWIEHCB-SDBHATRESA-N	-2	0	495.322	-0.234	1	0		JBAFRL
Nc1nc2c(ncn2[C@@H]2C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000036152040	581098384	/nfs/dbraw/zinc/09/83/84/581098384.db2.gz	FBSKDDHRSQBRNC-RNFRBKRXSA-N	-3	0	487.195	-0.043	1	0		JBAFRL
Nc1nc2c(ncn2[C@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000036152047	581098405	/nfs/dbraw/zinc/09/84/05/581098405.db2.gz	FBSKDDHRSQBRNC-BQBZGAKWSA-N	-3	0	487.195	-0.043	1	0		JBAFRL
NC1=NCc2c(ncn2[C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)C1=O	ZINC000036152459	563122815	/nfs/dbraw/zinc/12/28/15/563122815.db2.gz	UOKJOXGBXPVQIX-POYBYMJQSA-N	-4	0	490.195	-0.043	1	0	in-vivo	JBAFRL
Cc1cn([C@H]2CO[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000036412860	563130071	/nfs/dbraw/zinc/13/00/71/563130071.db2.gz	VOEUYEUXKLNMON-RNFRBKRXSA-N	-4	0	468.141	-0.940	1	0		JBAFRL
CC1(C)O[C@@H]2[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@@H]2O1	ZINC000039112001	563136163	/nfs/dbraw/zinc/13/61/63/563136163.db2.gz	XYJNDTXEDFBMQN-WOUKDFQISA-N	-2	0	481.295	-0.544	1	0		JBAFRL
Cn1c2ncn(CCCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c2c(=O)n(C)c1=O	ZINC000039146006	563136233	/nfs/dbraw/zinc/13/62/33/563136233.db2.gz	LSGNVLWQPXQPRI-UHFFFAOYSA-N	-4	0	478.184	-0.833	1	0		JBAFRL
Cn1cnc2c1c(=O)n(CCCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)n2C	ZINC000039146999	563136257	/nfs/dbraw/zinc/13/62/57/563136257.db2.gz	YWFOPMCAKAJHKR-UHFFFAOYSA-N	-4	0	478.184	-0.833	1	0		JBAFRL
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1N	ZINC000040379389	563137217	/nfs/dbraw/zinc/13/72/17/563137217.db2.gz	OFALQOMPNSJWRZ-SFYZADRCSA-N	-4	0	463.169	-0.069	1	0		JBAFRL
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1NO	ZINC000040421751	563141699	/nfs/dbraw/zinc/14/16/99/563141699.db2.gz	IGLBLALOKGKCHY-CSMHCCOUSA-N	-4	0	497.183	-0.655	1	0		JBAFRL
Cc1cn([C@H]2CC[C@@H](OP([O-])([O-])=[NH+][P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000040434290	563143848	/nfs/dbraw/zinc/14/38/48/563143848.db2.gz	AHKXZYRQWQLFNO-RNFRBKRXSA-N	-4	0	451.158	-0.604	1	0		JBAFRL
Cn1c2nc(Cl)n(CCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c2c(=O)n(C)c1=O	ZINC000040460471	563144003	/nfs/dbraw/zinc/14/40/03/563144003.db2.gz	LNCXAOWYQIHGSI-UHFFFAOYSA-N	-4	0	498.602	-0.570	1	0		JBAFRL
Nc1ncnc2c1nnn2[C@@H]1CO[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C1	ZINC000040480032	563144490	/nfs/dbraw/zinc/14/44/90/563144490.db2.gz	ZXAVGMOIIZDXIL-WDSKDSINSA-N	-4	0	476.172	-0.523	1	0		JBAFRL
Cc1cn([C@@H]2C[C@H](O)[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1N	ZINC000040487313	563144505	/nfs/dbraw/zinc/14/45/05/563144505.db2.gz	FTRJELBDCFOMKQ-HAFWLYHUSA-N	-4	0	467.157	-0.917	1	0		JBAFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C(=O)[O-])c3cccs3)[C@H]2SC1	ZINC000040511710	563145026	/nfs/dbraw/zinc/14/50/26/563145026.db2.gz	BJMOHFUPQKJWOR-ISTVAULSSA-N	-2	0	496.552	-0.029	1	0		JBAFRL
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C(=O)[O-])c3cccs3)[C@@H]2SC1	ZINC000040511711	563145015	/nfs/dbraw/zinc/14/50/15/563145015.db2.gz	BJMOHFUPQKJWOR-BFVZDQMLSA-N	-2	0	496.552	-0.029	1	0		JBAFRL
Cc1cn([C@H]2CC[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000040631292	563147034	/nfs/dbraw/zinc/14/70/34/563147034.db2.gz	VWXRSHSQROMMLJ-SFYZADRCSA-N	-4	0	466.169	-0.134	1	0		JBAFRL
O=c1ccn([C@H]2C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000040631332	563147047	/nfs/dbraw/zinc/14/70/47/563147047.db2.gz	ODNGPCFVCLSMFW-SFYZADRCSA-N	-4	0	450.126	-0.667	1	0		JBAFRL
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1	ZINC000040688895	563147482	/nfs/dbraw/zinc/14/74/82/563147482.db2.gz	VFWJITFYRQZUQC-JJXKXHSHSA-N	-3	0	459.270	-0.723	1	0		JBAFRL
C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1ccc(N)nc1=O	ZINC000040753268	563147730	/nfs/dbraw/zinc/14/77/30/563147730.db2.gz	LXSPLIVXMSDIQS-VPCXQMTMSA-N	-4	0	499.174	-0.845	1	0		JBAFRL
Cc1cn([C@H]2C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000040791305	563148575	/nfs/dbraw/zinc/14/85/75/563148575.db2.gz	PKRLTKRAMNQTPH-SFYZADRCSA-N	-4	0	464.153	-0.358	1	0		JBAFRL
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]1O	ZINC000040822781	563148834	/nfs/dbraw/zinc/14/88/34/563148834.db2.gz	GSZNADCTCXIHLE-JKMUOGBPSA-N	-4	0	491.183	-0.947	1	0		JBAFRL
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1N	ZINC000040940515	563158936	/nfs/dbraw/zinc/15/89/36/563158936.db2.gz	NGYHUCPPLJOZIX-CSMHCCOUSA-N	-4	0	481.184	-0.874	1	0		JBAFRL
O=c1nc(NO)ccn1[C@@H]1C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000042878718	563163182	/nfs/dbraw/zinc/16/31/82/563163182.db2.gz	DGRUQSSRYIMURL-SVRRBLITSA-N	-4	0	465.141	-0.159	1	0		JBAFRL
O=c1nc(NO)ccn1[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000042887492	563163284	/nfs/dbraw/zinc/16/32/84/563163284.db2.gz	ZSOBZPYLVPKPTR-CHKWXVPMSA-N	-4	0	483.156	-0.964	1	0		JBAFRL
CC(=O)Nc1ccccc1OCC(=O)N[C@@H](C)CS(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000043062602	563165887	/nfs/dbraw/zinc/16/58/87/563165887.db2.gz	KJJVWFVDNOMMQB-SMDDNHRTSA-N	-2	0	459.477	-0.234	1	0		JBAFRL
Nc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000045188614	563174931	/nfs/dbraw/zinc/17/49/31/563174931.db2.gz	CSPSSMYJQZZQDO-AWEZNQCLSA-N	-2	0	479.471	-0.853	1	0		JBAFRL
CC(C)(C)O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000045245940	563181857	/nfs/dbraw/zinc/18/18/57/563181857.db2.gz	WNGWAAUXTRDYMW-QCNRFFRDSA-N	-2	0	460.269	-0.795	1	0		JBAFRL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000045254376	563182328	/nfs/dbraw/zinc/18/23/28/563182328.db2.gz	ZKANYWGCBDYGBM-FMKGYKFTSA-N	-2	0	486.307	-0.261	1	0		JBAFRL
Cc1cn([C@@H]2C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)C2)c(=O)[nH]c1=O	ZINC000045287645	563184300	/nfs/dbraw/zinc/18/43/00/563184300.db2.gz	PXWKIHLFPXXKQQ-HLTSFMKQSA-N	-4	0	480.196	-0.500	1	0		JBAFRL
Nc1nc(SCC[C@@H]2COCCO2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000045300063	563185466	/nfs/dbraw/zinc/18/54/66/563185466.db2.gz	PAUAYYXJYVCUHF-NENBDWHOSA-N	-2	0	493.435	-0.965	1	0		JBAFRL
Nc1nc(SCC[C@H]2COCCO2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000045300065	563185491	/nfs/dbraw/zinc/18/54/91/563185491.db2.gz	PAUAYYXJYVCUHF-OPYVMVOTSA-N	-2	0	493.435	-0.965	1	0		JBAFRL
Cc1cc([O-])c(C(c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c2c([O-])cc(C)oc2=O)c(=O)o1	ZINC000045369239	563193596	/nfs/dbraw/zinc/19/35/96/563193596.db2.gz	MYXAGCLDKFPTJL-NILFDRSVSA-N	-2	0	490.421	-0.708	1	0		JBAFRL
Nc1ncnc2c1nc(NCc1ccccc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998143	563196539	/nfs/dbraw/zinc/19/65/39/563196539.db2.gz	HSLKBHZNNBHDSE-VSBTWAGUSA-N	-2	0	452.364	-0.251	1	0		JBAFRL
Nc1ncnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998144	563196606	/nfs/dbraw/zinc/19/66/06/563196606.db2.gz	HSLKBHZNNBHDSE-XNIJJKJLSA-N	-2	0	452.364	-0.251	1	0		JBAFRL
O=c1[nH]cnc2c1nc(Sc1ccccc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998217	563196552	/nfs/dbraw/zinc/19/65/52/563196552.db2.gz	BUCZHTJKMXKVFU-CGEWXTDFSA-N	-2	0	456.373	-0.001	1	0		JBAFRL
O=c1[nH]cnc2c1nc(Sc1ccccc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998218	563196620	/nfs/dbraw/zinc/19/66/20/563196620.db2.gz	BUCZHTJKMXKVFU-SDBHATRESA-N	-2	0	456.373	-0.001	1	0		JBAFRL
O=c1[nH]cnc2c1nc(NCc1ccccc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998276	563196624	/nfs/dbraw/zinc/19/66/24/563196624.db2.gz	OUVRXTXHWQZYKH-VSBTWAGUSA-N	-2	0	453.348	-0.540	1	0		JBAFRL
O=c1[nH]cnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998277	563196588	/nfs/dbraw/zinc/19/65/88/563196588.db2.gz	OUVRXTXHWQZYKH-XNIJJKJLSA-N	-2	0	453.348	-0.540	1	0		JBAFRL
CCCNc1nc2c(ncnc2N)n1[C@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998289	563196609	/nfs/dbraw/zinc/19/66/09/563196609.db2.gz	SYUPSKUCZSXXKI-PPSWKLDYSA-N	-3	0	484.299	-0.924	1	0		JBAFRL
CCCNc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998290	563196612	/nfs/dbraw/zinc/19/66/12/563196612.db2.gz	SYUPSKUCZSXXKI-WOUKDFQISA-N	-3	0	484.299	-0.924	1	0		JBAFRL
CCSc1nc2c(ncnc2N)n1[C@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048999329	563196809	/nfs/dbraw/zinc/19/68/09/563196809.db2.gz	PLJDFHQFIJIWRZ-FCKMSMMTSA-N	-3	0	487.324	-0.634	1	0		JBAFRL
CCSc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048999331	563196759	/nfs/dbraw/zinc/19/67/59/563196759.db2.gz	PLJDFHQFIJIWRZ-IOSLPCCCSA-N	-3	0	487.324	-0.634	1	0		JBAFRL
O=c1[nH]c(CCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049020554	563197636	/nfs/dbraw/zinc/19/76/36/563197636.db2.gz	NGMMIDCCHQHJQE-HEWDHTHVSA-N	-2	0	452.360	-0.367	1	0		JBAFRL
O=c1[nH]c(CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049020557	563197676	/nfs/dbraw/zinc/19/76/76/563197676.db2.gz	NGMMIDCCHQHJQE-FGVQXAILSA-N	-2	0	452.360	-0.367	1	0		JBAFRL
Nc1ccn([C@H]2O[C@H](CO[P@](=O)([O-])N[C@H](c3ccccc3)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049032145	563197908	/nfs/dbraw/zinc/19/79/08/563197908.db2.gz	XKLUUDNGEHZWAC-OLOXDWRXSA-N	-2	0	492.318	-0.972	1	0		JBAFRL
CC(C)(C)ONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049089302	563201887	/nfs/dbraw/zinc/20/18/87/563201887.db2.gz	CHTRDLZHJUNBLO-QCNRFFRDSA-N	-3	0	475.284	-0.769	1	0		JBAFRL
Nc1ccn([C@H]2O[C@H](CO[P@](=O)([O-])N[C@@H](c3ccccc3)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049089341	563201882	/nfs/dbraw/zinc/20/18/82/563201882.db2.gz	XKLUUDNGEHZWAC-GZENYHORSA-N	-2	0	492.318	-0.972	1	0		JBAFRL
COc1ccc(-c2nc3c(ncn3[C@H]3O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049089350	563201923	/nfs/dbraw/zinc/20/19/23/563201923.db2.gz	LJOFJXTYBXRPHY-PYERRIOISA-N	-2	0	454.332	-0.476	1	0		JBAFRL
COc1ccc(-c2nc3c(ncn3[C@@H]3O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049089351	563201873	/nfs/dbraw/zinc/20/18/73/563201873.db2.gz	LJOFJXTYBXRPHY-HTWFXAOOSA-N	-2	0	454.332	-0.476	1	0		JBAFRL
Nc1ncnc2c1ccn2[C@H]1O[C@H](CSCC[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000049785079	563203744	/nfs/dbraw/zinc/20/37/44/563203744.db2.gz	IMVKDOCAHHHTMA-QDWKJQELSA-N	-2	0	479.437	-0.112	1	0		JBAFRL
Nc1ncnc2c1ccn2[C@H]1O[C@H](CSCC[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000049785080	563203741	/nfs/dbraw/zinc/20/37/41/563203741.db2.gz	IMVKDOCAHHHTMA-GIBVNIFISA-N	-2	0	479.437	-0.112	1	0		JBAFRL
O=C([O-])C1=CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049889204	563204708	/nfs/dbraw/zinc/20/47/08/563204708.db2.gz	NTWLJOUQLLHNCX-IRQTYYGKSA-N	-2	0	492.433	-0.361	1	0		JBAFRL
C#CCN(C[C@H]1CNc2[nH]c(N)nc(=O)c2N1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000058486275	563206564	/nfs/dbraw/zinc/20/65/64/563206564.db2.gz	YVMRPFLZJYKUQD-UKRRQHHQSA-N	-2	0	483.485	-0.254	1	0		JBAFRL
Nc1ccn([C@@H]2O[C@@]3(CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])CO[C@H]3[C@H]2F)c(=O)n1	ZINC000058487649	563206567	/nfs/dbraw/zinc/20/65/67/563206567.db2.gz	ANHKKACXBNJTHI-IBCQBUCCSA-N	-3	0	497.158	-0.827	1	0		JBAFRL
CN(C[C@H]1Cc2c(N)nc(N)nc2NC1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000058617318	563208497	/nfs/dbraw/zinc/20/84/97/563208497.db2.gz	AAJYDTUUYILICS-BXUZGUMPSA-N	-2	0	471.474	-0.064	1	0		JBAFRL
Nc1ccn([C@@H]2O[C@@]3(CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])CO[C@H]3[C@@H]2F)c(=O)n1	ZINC000058626682	563208509	/nfs/dbraw/zinc/20/85/09/563208509.db2.gz	ANHKKACXBNJTHI-QHOPCYEYSA-N	-4	0	497.158	-0.827	1	0		JBAFRL
CN(C[C@H]1Cc2c(nc(N)[nH]c2=O)NC1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000058666076	563208664	/nfs/dbraw/zinc/20/86/64/563208664.db2.gz	UCYVCUXSVUVUKI-BXUZGUMPSA-N	-2	0	472.458	-0.353	1	0		JBAFRL
C[N+]1=c2c(=O)[n-]c(N)nc2=NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000070451053	291428870	/nfs/dbraw/zinc/42/88/70/291428870.db2.gz	QTGAYXRIEBVLQM-STQMWFEESA-O	-2	0	458.455	-0.495	1	0	biogenic,in-vitro	JBAFRL
CC(CC(=O)[O-])(CC(=O)[O-])O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070455462	291421901	/nfs/dbraw/zinc/42/19/01/291421901.db2.gz	JUWZKCKHYLBOCZ-NFMPRNTMSA-N	-2	0	470.427	-0.519	1	0	biogenic,in-vitro	JBAFRL
Nc1nc(=O)c2c([nH]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2C=O	ZINC000085506215	560074626	/nfs/dbraw/zinc/07/46/26/560074626.db2.gz	WGEMODLYPVOIIW-QWHCGFSZSA-N	-2	0	473.446	-0.731	1	0	biogenic,in-vitro	JBAFRL
O=C([O-])[C@H]1O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000100771836	574418548	/nfs/dbraw/zinc/41/85/48/574418548.db2.gz	FNTJVYCFNVUBOL-PMVWNFGZSA-N	-3	0	462.363	-0.152	1	0	endogenous,in-man	JBAFRL
O=C([O-])[C@H]1O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000100771838	574418540	/nfs/dbraw/zinc/41/85/40/574418540.db2.gz	FNTJVYCFNVUBOL-WOURKRMRSA-N	-3	0	462.363	-0.152	1	0	endogenous,in-man	JBAFRL
O=C([O-])[C@H]1O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000100771839	574418544	/nfs/dbraw/zinc/41/85/44/574418544.db2.gz	FNTJVYCFNVUBOL-OIXZNJMXSA-N	-3	0	462.363	-0.152	1	0	endogenous,in-man	JBAFRL