smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[nH]1	ZINC000001539231	562920765	/nfs/dbraw/zinc/92/07/65/562920765.db2.gz	NQIQMFMYULMMGE-VIFPVBQESA-N	-2	1	455.518	0.769	1	0		JCAFML
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001871820	562923901	/nfs/dbraw/zinc/92/39/01/562923901.db2.gz	KCPBTDJBDDCNQE-UONOGXRCSA-N	-2	1	473.490	0.132	1	0		JCAFML
Nc1ncnc2c1ncn2C[C@H](CNC(=O)c1ccccc1C(=O)[O-])OCP(=O)([O-])[O-]	ZINC000003653399	562927652	/nfs/dbraw/zinc/92/76/52/562927652.db2.gz	KQAQPBPPBGLXOV-JTQLQIEISA-N	-3	1	450.348	0.057	1	0		JCAFML
Nc1ncnc2c1ncn2C[C@H](CNC(=O)c1ccccc1C(=O)[O-])OC[P@](=O)([O-])O	ZINC000003653399	562927651	/nfs/dbraw/zinc/92/76/51/562927651.db2.gz	KQAQPBPPBGLXOV-JTQLQIEISA-N	-2	1	450.348	0.057	1	0		JCAFML
Nc1ncnc2c1ncn2C[C@@H](CNC(=O)c1ccccc1C(=O)[O-])OCP(=O)([O-])[O-]	ZINC000003653400	562927628	/nfs/dbraw/zinc/92/76/28/562927628.db2.gz	KQAQPBPPBGLXOV-SNVBAGLBSA-N	-3	1	450.348	0.057	1	0		JCAFML
Nc1ncnc2c1ncn2C[C@@H](CNC(=O)c1ccccc1C(=O)[O-])OC[P@](=O)([O-])O	ZINC000003653400	562927626	/nfs/dbraw/zinc/92/76/26/562927626.db2.gz	KQAQPBPPBGLXOV-SNVBAGLBSA-N	-2	1	450.348	0.057	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000003806983	562928583	/nfs/dbraw/zinc/92/85/83/562928583.db2.gz	KXVFDIDJQOTBSL-OLZOCXBDSA-N	-3	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000003806983	562928582	/nfs/dbraw/zinc/92/85/82/562928582.db2.gz	KXVFDIDJQOTBSL-OLZOCXBDSA-N	-2	1	461.500	0.919	1	0		JCAFML
Nc1nc(N)c(SC[C@@H]2CCc3cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])sc3C2)c(=O)[nH]1	ZINC000003807032	562928588	/nfs/dbraw/zinc/92/85/88/562928588.db2.gz	ZGMCQEIDLHETAQ-SCZZXKLOSA-N	-2	1	481.556	0.941	1	0		JCAFML
Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c2)c(=O)[nH]1	ZINC000004650645	562933511	/nfs/dbraw/zinc/93/35/11/562933511.db2.gz	SKAWKWXJCAQOIW-ZDUSSCGKSA-N	-2	1	466.882	0.680	1	0		JCAFML
CC(=O)N(C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004770169	562933677	/nfs/dbraw/zinc/93/36/77/562933677.db2.gz	ZETDWWFLSMHEBJ-LRDDRELGSA-N	-2	1	486.485	0.037	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N1C(=S)N(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000005386045	562933925	/nfs/dbraw/zinc/93/39/25/562933925.db2.gz	BCXLVDLLPVPSHT-RYUDHWBXSA-N	-2	1	487.498	0.218	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N1C(=S)N(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000005386046	562933952	/nfs/dbraw/zinc/93/39/52/562933952.db2.gz	BCXLVDLLPVPSHT-NWDGAFQWSA-N	-2	1	487.498	0.218	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N1C(=S)N(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000005386047	562933943	/nfs/dbraw/zinc/93/39/43/562933943.db2.gz	BCXLVDLLPVPSHT-VXGBXAGGSA-N	-2	1	487.498	0.218	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)N=C(CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000005544599	562934196	/nfs/dbraw/zinc/93/41/96/562934196.db2.gz	VEBDSVCWCXWVOS-ZDUSSCGKSA-N	-3	1	457.447	0.812	1	0		JCAFML
Cc1ccc(CC[N-]C(=S)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005810503	562934867	/nfs/dbraw/zinc/93/48/67/562934867.db2.gz	BFMSDLIJECEVBE-GJZGRUSLSA-N	-2	1	484.600	0.023	1	0		JCAFML
Cc1ccc(CC[N-]C(=S)SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005810504	562934946	/nfs/dbraw/zinc/93/49/46/562934946.db2.gz	BFMSDLIJECEVBE-LSDHHAIUSA-N	-2	1	484.600	0.023	1	0		JCAFML
Cc1ccc(CC[N-]C(=S)SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005810506	562934948	/nfs/dbraw/zinc/93/49/48/562934948.db2.gz	BFMSDLIJECEVBE-CABCVRRESA-N	-2	1	484.600	0.023	1	0		JCAFML
Cc1ccc(CC[N-]C(=S)SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005810507	562934986	/nfs/dbraw/zinc/93/49/86/562934986.db2.gz	BFMSDLIJECEVBE-HUUCEWRRSA-N	-2	1	484.600	0.023	1	0		JCAFML
CC(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008464923	562939571	/nfs/dbraw/zinc/93/95/71/562939571.db2.gz	ZETDWWFLSMHEBJ-WBMJQRKESA-N	-2	1	486.485	0.450	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N1C(=S)N(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000008466935	562939558	/nfs/dbraw/zinc/93/95/58/562939558.db2.gz	BCXLVDLLPVPSHT-NEPJUHHUSA-N	-2	1	487.498	0.218	1	0		JCAFML
COc1c(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12	ZINC000008829453	291437306	/nfs/dbraw/zinc/43/73/06/291437306.db2.gz	LNOHXHDWGCMVCO-NOZWVGCQSA-N	-2	1	460.391	0.445	1	0	biogenic,in-vitro	JCAFML
COc1c(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12	ZINC000008829454	560210930	/nfs/dbraw/zinc/21/09/30/560210930.db2.gz	LNOHXHDWGCMVCO-ZMKGFQSRSA-N	-2	1	460.391	0.445	1	0	biogenic,in-vitro	JCAFML
COc1c(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12	ZINC000008829455	291437310	/nfs/dbraw/zinc/43/73/10/291437310.db2.gz	LNOHXHDWGCMVCO-QILWFKTRSA-N	-2	1	460.391	0.445	1	0	biogenic,in-vitro	JCAFML
COc1c(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12	ZINC000008829456	560210939	/nfs/dbraw/zinc/21/09/39/560210939.db2.gz	LNOHXHDWGCMVCO-MKISOMSKSA-N	-2	1	460.391	0.445	1	0	biogenic,in-vitro	JCAFML
CN1c2c(=O)[n-]c(N)nc2NC=C1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000012496906	571695911	/nfs/dbraw/zinc/69/59/11/571695911.db2.gz	VWNDXSYYCICZGD-ZDUSSCGKSA-N	-3	1	457.447	0.215	1	0	endogenous,in-man	JCAFML
CN1c2c(=O)nc(N)[nH]c2NC=C1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000012496906	571695906	/nfs/dbraw/zinc/69/59/06/571695906.db2.gz	VWNDXSYYCICZGD-ZDUSSCGKSA-N	-2	1	457.447	0.215	1	0	endogenous,in-man	JCAFML
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O)C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000013454616	562964967	/nfs/dbraw/zinc/96/49/67/562964967.db2.gz	OIGOTHHCNXEMSX-AWEZNQCLSA-N	-2	1	476.386	0.676	1	0		JCAFML
Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CC[P@](=O)([O-])O)C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000013454619	562964998	/nfs/dbraw/zinc/96/49/98/562964998.db2.gz	OIGOTHHCNXEMSX-CQSZACIVSA-N	-2	1	476.386	0.676	1	0		JCAFML
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O)C(=O)[O-])cc1)C2	ZINC000013454622	562964988	/nfs/dbraw/zinc/96/49/88/562964988.db2.gz	SGOILMDABCVEJA-YGRLFVJLSA-N	-2	1	480.418	0.212	1	0		JCAFML
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O)C(=O)[O-])cc1)C2	ZINC000013454625	562965015	/nfs/dbraw/zinc/96/50/15/562965015.db2.gz	SGOILMDABCVEJA-HZMBPMFUSA-N	-2	1	480.418	0.212	1	0		JCAFML
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CC[P@](=O)([O-])O)C(=O)[O-])cc1)C2	ZINC000013454628	562964993	/nfs/dbraw/zinc/96/49/93/562964993.db2.gz	SGOILMDABCVEJA-QMTHXVAHSA-N	-2	1	480.418	0.212	1	0		JCAFML
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CC[P@](=O)([O-])O)C(=O)[O-])cc1)C2	ZINC000013454631	562964977	/nfs/dbraw/zinc/96/49/77/562964977.db2.gz	SGOILMDABCVEJA-IINYFYTJSA-N	-2	1	480.418	0.212	1	0		JCAFML
O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](c2ccccc2O)C[C@@H]1O	ZINC000013492601	562969859	/nfs/dbraw/zinc/96/98/59/562969859.db2.gz	UKIIQSIRNKCICR-HBNTYKKESA-N	-3	1	450.166	0.926	1	0		JCAFML
O=[P@@]([O-])(OC[C@H]1O[C@@H](c2ccccc2O)C[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013492601	562969858	/nfs/dbraw/zinc/96/98/58/562969858.db2.gz	UKIIQSIRNKCICR-HBNTYKKESA-N	-3	1	450.166	0.926	1	0		JCAFML
O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](c2cccc(O)c2)C[C@@H]1O	ZINC000013492605	562969890	/nfs/dbraw/zinc/96/98/90/562969890.db2.gz	WUAJSFCVSVZJJL-HBNTYKKESA-N	-3	1	450.166	0.926	1	0		JCAFML
O=[P@@]([O-])(OC[C@H]1O[C@@H](c2cccc(O)c2)C[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013492605	562969889	/nfs/dbraw/zinc/96/98/89/562969889.db2.gz	WUAJSFCVSVZJJL-HBNTYKKESA-N	-3	1	450.166	0.926	1	0		JCAFML
O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](c2ccc(O)cc2)C[C@@H]1O	ZINC000013492609	562969867	/nfs/dbraw/zinc/96/98/67/562969867.db2.gz	BYDRFWLHMNKHMO-HBNTYKKESA-N	-3	1	450.166	0.926	1	0		JCAFML
O=[P@@]([O-])(OC[C@H]1O[C@@H](c2ccc(O)cc2)C[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013492609	562969866	/nfs/dbraw/zinc/96/98/66/562969866.db2.gz	BYDRFWLHMNKHMO-HBNTYKKESA-N	-3	1	450.166	0.926	1	0		JCAFML
CN(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013508844	560217852	/nfs/dbraw/zinc/21/78/52/560217852.db2.gz	ZHKQAQKGVKBJPP-YPMHNXCESA-N	-2	1	459.463	0.155	1	0	in-vitro,metabolite	JCAFML
Nc1nc2c(c(=O)[n-]1)N=C(CSc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000013533232	562972355	/nfs/dbraw/zinc/97/23/55/562972355.db2.gz	KPENJEPBRSFIHQ-LBPRGKRZSA-N	-3	1	460.472	0.690	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@H]1CN2	ZINC000013533321	562972397	/nfs/dbraw/zinc/97/23/97/562972397.db2.gz	MUNDNNLSVBKBJD-QEJZJMRPSA-N	-2	1	470.486	0.436	1	0		JCAFML
Nc1nc(=O)n([C@H]2C=C[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C2)cc1F	ZINC000013556835	562973803	/nfs/dbraw/zinc/97/38/03/562973803.db2.gz	OQHSPFOUGNOEPN-RQJHMYQMSA-N	-3	1	465.160	0.425	1	0		JCAFML
Nc1nc(=O)n([C@H]2C=C[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C2)cc1F	ZINC000013556835	562973802	/nfs/dbraw/zinc/97/38/02/562973802.db2.gz	OQHSPFOUGNOEPN-RQJHMYQMSA-N	-3	1	465.160	0.425	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C1	ZINC000013558741	562974429	/nfs/dbraw/zinc/97/44/29/562974429.db2.gz	VUGGRZMGKXPUEU-JGVFFNPUSA-N	-3	1	471.196	0.664	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C1	ZINC000013558741	562974427	/nfs/dbraw/zinc/97/44/27/562974427.db2.gz	VUGGRZMGKXPUEU-JGVFFNPUSA-N	-3	1	471.196	0.664	1	0		JCAFML
Cc1cn([C@@H]2C[C@@H](F)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)nc1N	ZINC000013779725	562991598	/nfs/dbraw/zinc/99/15/98/562991598.db2.gz	RDNFSVWPIOKLKD-CSMHCCOUSA-N	-3	1	483.175	0.103	1	0		JCAFML
Cc1cn([C@@H]2C[C@@H](F)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)nc1N	ZINC000013779725	562991597	/nfs/dbraw/zinc/99/15/97/562991597.db2.gz	RDNFSVWPIOKLKD-CSMHCCOUSA-N	-3	1	483.175	0.103	1	0		JCAFML
Cc1[nH]c2nc(N)[nH]c(=O)c2c1CNCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026384701	563026978	/nfs/dbraw/zinc/02/69/78/563026978.db2.gz	PKMXWQLIILHKJA-CQSZACIVSA-N	-2	1	456.459	0.479	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026402106	563027697	/nfs/dbraw/zinc/02/76/97/563027697.db2.gz	YNTGZLFUECZOLJ-OCCSQVGLSA-N	-3	1	457.443	0.144	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026402110	563027659	/nfs/dbraw/zinc/02/76/59/563027659.db2.gz	YNTGZLFUECZOLJ-JSGCOSHPSA-N	-3	1	457.443	0.144	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026402112	563027648	/nfs/dbraw/zinc/02/76/48/563027648.db2.gz	YNTGZLFUECZOLJ-TZMCWYRMSA-N	-3	1	457.443	0.144	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)C[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000026402116	563027702	/nfs/dbraw/zinc/02/77/02/563027702.db2.gz	YNTGZLFUECZOLJ-GXTWGEPZSA-N	-3	1	457.443	0.144	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@@H](CCc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)CN2	ZINC000026567397	563029682	/nfs/dbraw/zinc/02/96/82/563029682.db2.gz	KWZIRHHWDJUWDQ-QWHCGFSZSA-N	-3	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@@H](CCc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)CN2	ZINC000026567397	563029681	/nfs/dbraw/zinc/02/96/81/563029681.db2.gz	KWZIRHHWDJUWDQ-QWHCGFSZSA-N	-2	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@H](CCc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)CN2	ZINC000026567401	563029688	/nfs/dbraw/zinc/02/96/88/563029688.db2.gz	KWZIRHHWDJUWDQ-CHWSQXEVSA-N	-3	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)CN2	ZINC000026567401	563029687	/nfs/dbraw/zinc/02/96/87/563029687.db2.gz	KWZIRHHWDJUWDQ-CHWSQXEVSA-N	-2	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000026571218	563030012	/nfs/dbraw/zinc/03/00/12/563030012.db2.gz	KXVFDIDJQOTBSL-QWHCGFSZSA-N	-3	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000026571218	563030011	/nfs/dbraw/zinc/03/00/11/563030011.db2.gz	KXVFDIDJQOTBSL-QWHCGFSZSA-N	-2	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000026571222	563030018	/nfs/dbraw/zinc/03/00/18/563030018.db2.gz	KXVFDIDJQOTBSL-CHWSQXEVSA-N	-3	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000026571222	563030016	/nfs/dbraw/zinc/03/00/16/563030016.db2.gz	KXVFDIDJQOTBSL-CHWSQXEVSA-N	-2	1	461.500	0.919	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1)CN2	ZINC000026572784	563030113	/nfs/dbraw/zinc/03/01/13/563030113.db2.gz	HHKAOUMVRGSKLS-VHSXEESVSA-N	-3	1	467.529	0.980	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1)CN2	ZINC000026572784	563030112	/nfs/dbraw/zinc/03/01/12/563030112.db2.gz	HHKAOUMVRGSKLS-VHSXEESVSA-N	-2	1	467.529	0.980	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1)CN2	ZINC000026572787	563030116	/nfs/dbraw/zinc/03/01/16/563030116.db2.gz	HHKAOUMVRGSKLS-NXEZZACHSA-N	-3	1	467.529	0.980	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1)CN2	ZINC000026572787	563030115	/nfs/dbraw/zinc/03/01/15/563030115.db2.gz	HHKAOUMVRGSKLS-NXEZZACHSA-N	-2	1	467.529	0.980	1	0		JCAFML
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)CC	ZINC000026644238	563031673	/nfs/dbraw/zinc/03/16/73/563031673.db2.gz	GURCHHZQTUWMJX-YXWQFLTLSA-N	-2	1	480.499	0.364	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc3c(c1)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O)CN2	ZINC000027105613	563040240	/nfs/dbraw/zinc/04/02/40/563040240.db2.gz	SRMMXYVBSDDVLL-BONVTDFDSA-N	-2	1	456.459	0.322	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc3c(c1)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O)CN2	ZINC000027105616	563040263	/nfs/dbraw/zinc/04/02/63/563040263.db2.gz	SRMMXYVBSDDVLL-BMIGLBTASA-N	-2	1	456.459	0.322	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCOc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027711909	563049799	/nfs/dbraw/zinc/04/97/99/563049799.db2.gz	IWNUAZBCFBMWGB-AAEUAGOBSA-N	-2	1	460.447	0.075	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@H](CCOc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027711913	563049810	/nfs/dbraw/zinc/04/98/10/563049810.db2.gz	IWNUAZBCFBMWGB-YPMHNXCESA-N	-2	1	460.447	0.075	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCOc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027711918	563049853	/nfs/dbraw/zinc/04/98/53/563049853.db2.gz	IWNUAZBCFBMWGB-WCQYABFASA-N	-2	1	460.447	0.075	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@H](CCOc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027711922	563049805	/nfs/dbraw/zinc/04/98/05/563049805.db2.gz	IWNUAZBCFBMWGB-DGCLKSJQSA-N	-2	1	460.447	0.075	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)N[C@@H](CCOc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2	ZINC000027731260	563050690	/nfs/dbraw/zinc/05/06/90/563050690.db2.gz	NCDYGXXZSMPHOB-AAEUAGOBSA-N	-3	1	458.431	0.365	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)N[C@H](CCOc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2	ZINC000027731266	563050682	/nfs/dbraw/zinc/05/06/82/563050682.db2.gz	NCDYGXXZSMPHOB-YPMHNXCESA-N	-3	1	458.431	0.365	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)N[C@@H](CCOc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2	ZINC000027731272	563050704	/nfs/dbraw/zinc/05/07/04/563050704.db2.gz	NCDYGXXZSMPHOB-WCQYABFASA-N	-3	1	458.431	0.365	1	0		JCAFML
Nc1nc2c(c(=O)[n-]1)N[C@H](CCOc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2	ZINC000027731281	563050657	/nfs/dbraw/zinc/05/06/57/563050657.db2.gz	NCDYGXXZSMPHOB-DGCLKSJQSA-N	-3	1	458.431	0.365	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000028258433	563059289	/nfs/dbraw/zinc/05/92/89/563059289.db2.gz	SWTBYGDYFNKVAR-KBPBESRZSA-N	-2	1	458.475	0.629	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@H](CCCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000028258440	563059324	/nfs/dbraw/zinc/05/93/24/563059324.db2.gz	SWTBYGDYFNKVAR-KGLIPLIRSA-N	-2	1	458.475	0.629	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000028258448	563059295	/nfs/dbraw/zinc/05/92/95/563059295.db2.gz	SWTBYGDYFNKVAR-UONOGXRCSA-N	-2	1	458.475	0.629	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)N[C@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000028258453	563059348	/nfs/dbraw/zinc/05/93/48/563059348.db2.gz	SWTBYGDYFNKVAR-ZIAGYGMSSA-N	-2	1	458.475	0.629	1	0		JCAFML
C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000028265365	563059523	/nfs/dbraw/zinc/05/95/23/563059523.db2.gz	BEYZYYLWBYDYNB-DFBGVHRSSA-N	-2	1	472.502	0.875	1	0		JCAFML
C[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000028265370	581097807	/nfs/dbraw/zinc/09/78/07/581097807.db2.gz	BEYZYYLWBYDYNB-GLQYFDAESA-N	-2	1	472.502	0.875	1	0		JCAFML
C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000028265375	563059509	/nfs/dbraw/zinc/05/95/09/563059509.db2.gz	BEYZYYLWBYDYNB-UGFHNGPFSA-N	-2	1	472.502	0.875	1	0		JCAFML
C[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000028265379	581097833	/nfs/dbraw/zinc/09/78/33/581097833.db2.gz	BEYZYYLWBYDYNB-CQDKDKBSSA-N	-2	1	472.502	0.875	1	0		JCAFML
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC[P@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028762511	563078382	/nfs/dbraw/zinc/07/83/82/563078382.db2.gz	KXKMDFKRBKTDDZ-ZDUSSCGKSA-N	-2	1	490.417	0.337	1	0		JCAFML
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC[P@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028762513	563078356	/nfs/dbraw/zinc/07/83/56/563078356.db2.gz	KXKMDFKRBKTDDZ-CYBMUJFWSA-N	-2	1	490.417	0.337	1	0		JCAFML
Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2F)c(=O)[nH]1	ZINC000029209184	563098519	/nfs/dbraw/zinc/09/85/19/563098519.db2.gz	FFHQYDNSOGJVFH-CYBMUJFWSA-N	-2	1	450.427	0.166	1	0		JCAFML
Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(F)c2)c(=O)[nH]1	ZINC000029210265	563098505	/nfs/dbraw/zinc/09/85/05/563098505.db2.gz	AOYAXFYMQQHMIW-CYBMUJFWSA-N	-2	1	450.427	0.166	1	0		JCAFML
Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c2)c(=O)[nH]1	ZINC000029212472	563098628	/nfs/dbraw/zinc/09/86/28/563098628.db2.gz	SKAWKWXJCAQOIW-CYBMUJFWSA-N	-2	1	466.882	0.680	1	0		JCAFML
CN(Cc1ccc(C(=O)[N-]C(=O)[C@H](N)CCC(=O)[O-])cc1)c1cnc2nc(N)nc(N)c2c1	ZINC000029223186	563098887	/nfs/dbraw/zinc/09/88/87/563098887.db2.gz	OCUWNHFCHDFFHC-OAHLLOKOSA-N	-2	1	452.475	0.274	1	0		JCAFML
CN(C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029314442	563099827	/nfs/dbraw/zinc/09/98/27/563099827.db2.gz	WIWXTJAJYNJGJH-NHYWBVRUSA-N	-2	1	458.475	0.533	1	0		JCAFML
CN(C[C@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029314449	563099821	/nfs/dbraw/zinc/09/98/21/563099821.db2.gz	WIWXTJAJYNJGJH-ABAIWWIYSA-N	-2	1	458.475	0.533	1	0		JCAFML
Nc1nc(N)c2c(n1)CC[C@H]1C[C@@H](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000029471260	563104638	/nfs/dbraw/zinc/10/46/38/563104638.db2.gz	LCGIJUUGFUFBDH-YCPHGPKFSA-N	-2	1	454.487	0.998	1	0		JCAFML
Cc1nc(N)[n-]c(=O)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)CC1	ZINC000029561933	563107053	/nfs/dbraw/zinc/10/70/53/563107053.db2.gz	YCTGGWYAZPXKPA-HNNXBMFYSA-N	-3	1	458.475	0.447	1	0		JCAFML
Cc1nc(N)[n-]c(=O)c1N1CCN(c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)CC1	ZINC000029561937	563107068	/nfs/dbraw/zinc/10/70/68/563107068.db2.gz	YCTGGWYAZPXKPA-OAHLLOKOSA-N	-3	1	458.475	0.447	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C1	ZINC000031998677	581098397	/nfs/dbraw/zinc/09/83/97/581098397.db2.gz	JWGHBKKBCOBFMF-RNFRBKRXSA-N	-3	1	475.184	0.082	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C1	ZINC000031998677	581098396	/nfs/dbraw/zinc/09/83/96/581098396.db2.gz	JWGHBKKBCOBFMF-RNFRBKRXSA-N	-3	1	475.184	0.082	1	0		JCAFML
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)C1	ZINC000032025375	563109333	/nfs/dbraw/zinc/10/93/33/563109333.db2.gz	JWGHBKKBCOBFMF-BQBZGAKWSA-N	-3	1	475.184	0.082	1	0		JCAFML
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)C1	ZINC000032025375	563109331	/nfs/dbraw/zinc/10/93/31/563109331.db2.gz	JWGHBKKBCOBFMF-BQBZGAKWSA-N	-3	1	475.184	0.082	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000032038616	563109383	/nfs/dbraw/zinc/10/93/83/563109383.db2.gz	SQEYXKDKELYPOZ-RQJHMYQMSA-N	-3	1	473.168	0.205	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000032038616	563109382	/nfs/dbraw/zinc/10/93/82/563109382.db2.gz	SQEYXKDKELYPOZ-RQJHMYQMSA-N	-3	1	473.168	0.205	1	0		JCAFML
Cc1cn([C@H]2C=C[C@]3(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)C[C@H]23)c(=O)[nH]c1=O	ZINC000032089580	563109470	/nfs/dbraw/zinc/10/94/70/563109470.db2.gz	JTFZQNJUWZQTAU-VDDIYKPWSA-N	-3	1	474.192	0.306	1	0		JCAFML
Cc1cn([C@H]2C=C[C@]3(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)C[C@H]23)c(=O)[nH]c1=O	ZINC000032089580	563109468	/nfs/dbraw/zinc/10/94/68/563109468.db2.gz	JTFZQNJUWZQTAU-VDDIYKPWSA-N	-3	1	474.192	0.306	1	0		JCAFML
COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2cc1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000032296397	291437325	/nfs/dbraw/zinc/43/73/25/291437325.db2.gz	QXIPXNZUEQYPLZ-ICTYFKLBSA-N	-2	1	460.391	0.445	1	0	biogenic,in-vitro	JCAFML
Nc1ncnc2c1ncn2C/C=C\CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000034073928	563111987	/nfs/dbraw/zinc/11/19/87/563111987.db2.gz	MVXFEBOPQGVACX-UPHRSURJSA-N	-3	1	459.185	0.698	1	0		JCAFML
Nc1ncnc2c1ncn2C/C=C\CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000034073928	563111986	/nfs/dbraw/zinc/11/19/86/563111986.db2.gz	MVXFEBOPQGVACX-UPHRSURJSA-N	-3	1	459.185	0.698	1	0		JCAFML
Nc1nc(N)c2c(n1)CC[C@@H]1C[C@@H](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000034803096	563116307	/nfs/dbraw/zinc/11/63/07/563116307.db2.gz	LCGIJUUGFUFBDH-FMKPAKJESA-N	-2	1	454.487	0.998	1	0		JCAFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C=C1F	ZINC000034820806	563116697	/nfs/dbraw/zinc/11/66/97/563116697.db2.gz	VWRYHMYAWKXIKG-QUBYGPBYSA-N	-3	1	491.158	0.503	1	0	in-vitro	JCAFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C=C1F	ZINC000034820806	563116696	/nfs/dbraw/zinc/11/66/96/563116696.db2.gz	VWRYHMYAWKXIKG-QUBYGPBYSA-N	-3	1	491.158	0.503	1	0	in-vitro	JCAFML
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Nc1nc(=O)n([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C2)cc1F	ZINC000036152439	563122804	/nfs/dbraw/zinc/12/28/04/563122804.db2.gz	OQHSPFOUGNOEPN-NKWVEPMBSA-N	-3	1	465.160	0.425	1	0		JCAFML
Nc1nc(=O)n([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C2)cc1F	ZINC000036152439	563122802	/nfs/dbraw/zinc/12/28/02/563122802.db2.gz	OQHSPFOUGNOEPN-NKWVEPMBSA-N	-3	1	465.160	0.425	1	0		JCAFML
Nc1ccc([C@@H]2CS[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000036152443	563122826	/nfs/dbraw/zinc/12/28/26/563122826.db2.gz	YSHJYGXIMNJKEG-XNCJUZBTSA-N	-3	1	454.183	0.801	1	0		JCAFML
Nc1ccc([C@@H]2CS[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000036152443	563122824	/nfs/dbraw/zinc/12/28/24/563122824.db2.gz	YSHJYGXIMNJKEG-XNCJUZBTSA-N	-3	1	454.183	0.801	1	0		JCAFML
COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2cc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000038658935	563135224	/nfs/dbraw/zinc/13/52/24/563135224.db2.gz	QXIPXNZUEQYPLZ-DCIOMXRHSA-N	-2	1	460.391	0.445	1	0		JCAFML
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000039807507	563136912	/nfs/dbraw/zinc/13/69/12/563136912.db2.gz	FHHYVSCGOMPLLO-IHPCNDPISA-N	-2	1	482.493	0.515	1	0		JCAFML
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000039830961	563136893	/nfs/dbraw/zinc/13/68/93/563136893.db2.gz	LRHBBGDMBLFYGL-FHWLQOOXSA-N	-2	1	457.483	0.424	1	0		JCAFML
Cc1cn([C@@H]2CC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)nc1N	ZINC000040420620	563141373	/nfs/dbraw/zinc/14/13/73/563141373.db2.gz	QWJJQEPDAXLVCV-SFYZADRCSA-N	-3	1	465.185	0.155	1	0		JCAFML
Cc1cn([C@@H]2CC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)nc1N	ZINC000040420620	563141371	/nfs/dbraw/zinc/14/13/71/563141371.db2.gz	QWJJQEPDAXLVCV-SFYZADRCSA-N	-3	1	465.185	0.155	1	0		JCAFML
O=c1nc(NO)ccn1[C@@H]1CC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000040421978	563141807	/nfs/dbraw/zinc/14/18/07/563141807.db2.gz	RGMCHDRVSXHCLJ-SVRRBLITSA-N	-3	1	467.157	0.065	1	0		JCAFML
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Nc1nc(=O)n([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C=C2F)cc1F	ZINC000040496462	563144614	/nfs/dbraw/zinc/14/46/14/563144614.db2.gz	PROAGFUPQSQUOK-VHWMUFPASA-N	-3	1	485.122	0.059	1	0		JCAFML
Nc1nc(=O)n([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C=C2F)cc1F	ZINC000040496462	563144613	/nfs/dbraw/zinc/14/46/13/563144613.db2.gz	PROAGFUPQSQUOK-VHWMUFPASA-N	-3	1	485.122	0.059	1	0		JCAFML
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O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@@H](c2ccc(O)cc2)C[C@H]1O	ZINC000040743052	563147641	/nfs/dbraw/zinc/14/76/41/563147641.db2.gz	BYDRFWLHMNKHMO-MXWKQRLJSA-N	-3	1	450.166	0.926	1	0		JCAFML
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Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000040791271	563148607	/nfs/dbraw/zinc/14/86/07/563148607.db2.gz	SAEDOEKOFJMCDW-RQJHMYQMSA-N	-3	1	475.184	0.429	1	0		JCAFML
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000040791271	563148606	/nfs/dbraw/zinc/14/86/06/563148606.db2.gz	SAEDOEKOFJMCDW-RQJHMYQMSA-N	-3	1	475.184	0.429	1	0		JCAFML
Nc1nc2c(ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(N)n1	ZINC000043010269	563164026	/nfs/dbraw/zinc/16/40/26/563164026.db2.gz	YYKNMQNPJNEYJB-UHFFFAOYSA-N	-3	1	462.189	0.114	1	0		JCAFML
Nc1nc2c(ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(N)n1	ZINC000043010269	563164025	/nfs/dbraw/zinc/16/40/25/563164025.db2.gz	YYKNMQNPJNEYJB-UHFFFAOYSA-N	-3	1	462.189	0.114	1	0		JCAFML
C[C@@H](NC(=O)[C@@]1(C)COC(c2cn(C)c3cc(Cl)cc([O-])c23)=N1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000049033738	563198314	/nfs/dbraw/zinc/19/83/14/563198314.db2.gz	NKNDHRJPCHKCQG-GNGCRJPWSA-N	-2	1	466.878	0.139	1	0		JCAFML
Nc1nc2c(c(=O)[nH]1)[C@@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000058497785	563206633	/nfs/dbraw/zinc/20/66/33/563206633.db2.gz	RQJAUJZEWQYMCU-MRVWCRGKSA-N	-2	1	456.459	0.045	1	0		JCAFML
Nc1nc(N)c2c(n1)CC[C@@H]1C[C@@H](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000058609255	563208485	/nfs/dbraw/zinc/20/84/85/563208485.db2.gz	LCGIJUUGFUFBDH-IIAWOOMASA-N	-2	1	454.487	0.998	1	0		JCAFML
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ZINC000059587172	560082843	/nfs/dbraw/zinc/08/28/43/560082843.db2.gz	ZEKXCIHGJAZTEW-OEBXLPCGSA-N	-2	1	490.417	0.454	1	0	biogenic,in-vitro	JCAFML
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