smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000085529870	560073631	/nfs/dbraw/zinc/07/36/31/560073631.db2.gz	SOWPPACPMKVOEL-XKHWUHGNSA-N	-2	0	470.694	7.804	1	30	biogenic,in-vitro	JKEFRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000013834916	563001237	/nfs/dbraw/zinc/00/12/37/563001237.db2.gz	VWSQJCSZKAYINN-RXXWDDCTSA-N	-2	0	496.688	6.673	1	30		JKEFRL
CCCCCCCCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1CCC(=O)[O-]	ZINC000014252797	563005654	/nfs/dbraw/zinc/00/56/54/563005654.db2.gz	BEMBIACANGICCA-UHFFFAOYSA-N	-2	0	468.546	6.181	1	30		JKEFRL
CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026720984	563033891	/nfs/dbraw/zinc/03/38/91/563033891.db2.gz	RFQWSKWYPYLLJK-OAQYLSRUSA-N	-2	0	481.460	5.093	1	30		JKEFRL
CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1	ZINC000031709974	563108348	/nfs/dbraw/zinc/10/83/48/563108348.db2.gz	USQVRFZEIYYKND-UHFFFAOYSA-N	-2	0	480.645	5.684	1	30	in-vitro	JKEFRL
CCCCCCCCCCC#Cc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189908	563124122	/nfs/dbraw/zinc/12/41/22/563124122.db2.gz	ZLXWTDJXMMVCPB-UHFFFAOYSA-N	-2	0	464.693	6.983	1	30		JKEFRL
CCCCCCCCCCCOc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189911	563124127	/nfs/dbraw/zinc/12/41/27/563124127.db2.gz	PNCHHOQSFSFTLA-UHFFFAOYSA-N	-2	0	470.697	7.011	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CCCCCCC(=O)[O-])c1C	ZINC000038155573	563132562	/nfs/dbraw/zinc/13/25/62/563132562.db2.gz	YIOHEHTVUQDBRJ-UHFFFAOYSA-N	-2	0	477.686	7.261	1	30		JKEFRL
CCCCCCCCCCCCCCCCN(CS(=O)(=O)[O-])c1ccc(C(=O)[O-])cc1	ZINC000043706225	563170992	/nfs/dbraw/zinc/17/09/92/563170992.db2.gz	KVYMOXZTANFLFJ-UHFFFAOYSA-N	-2	0	455.661	6.518	1	30		JKEFRL
CCCCCCCCCCC[C@@H]1CCC(SCCC(=O)[O-])(SCCC(=O)[O-])c2ccccc21	ZINC000044181738	563171887	/nfs/dbraw/zinc/17/18/87/563171887.db2.gz	UAXDYUPNCMJYQL-JOCHJYFZSA-N	-2	0	494.763	8.054	1	30		JKEFRL
CCCCCCCCCCCCCCOC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]	ZINC000044419217	563172748	/nfs/dbraw/zinc/17/27/48/563172748.db2.gz	IVKMSPXFPWQBNA-UHFFFAOYSA-N	-3	0	487.634	5.747	1	30		JKEFRL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)O)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000049000280	563196987	/nfs/dbraw/zinc/19/69/87/563196987.db2.gz	HHZQHKPGFJOQSU-FTCJILOVSA-N	-2	0	498.704	6.941	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000095573580	574416970	/nfs/dbraw/zinc/41/69/70/574416970.db2.gz	CMDOQXSBVNWCEM-AKDRKZOISA-N	-2	0	454.651	6.569	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@H]1CCC(=C)[C@H](CC[C@@H]2C(C)=CC[C@@H](C(=C)C)[C@@]2(C)CCC(=O)[O-])[C@@]1(C)CCC(=O)[O-]	ZINC000100780983	574418894	/nfs/dbraw/zinc/41/88/94/574418894.db2.gz	SYTWWAZKYVYTTQ-RXMNIGLBSA-N	-2	0	470.694	7.826	1	30	endogenous,in-man	JKEFRL
CCCCCCCCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1	ZINC000001623085	562921691	/nfs/dbraw/zinc/92/16/91/562921691.db2.gz	FNNBFRDPEFXTCG-UHFFFAOYSA-N	-2	0	495.399	7.373	1	30		JKEFRL
C=CC/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	ZINC000013557450	562973922	/nfs/dbraw/zinc/97/39/22/562973922.db2.gz	XXIULZBGQZCKHZ-NJFMWZAGSA-N	-3	0	476.487	6.915	1	30		JKEFRL
O=C([O-])c1cc(Cl)c([O-])c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1	ZINC000013761563	562990036	/nfs/dbraw/zinc/99/00/36/562990036.db2.gz	KRFOTWNULZGQIS-KPKJPENVSA-N	-2	0	459.885	5.767	1	30		JKEFRL
C=C1CC[C@@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)[O-])C(C)(C)[C@H]1CC/C(C)=C/C(=O)[O-]	ZINC000014594452	563005941	/nfs/dbraw/zinc/00/59/41/563005941.db2.gz	NMZFMIKOZHNSQU-YRIRXBSJSA-N	-2	0	470.694	8.280	1	30		JKEFRL
O=C([O-])CCc1cc(/C(=N\O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1	ZINC000026716781	563033686	/nfs/dbraw/zinc/03/36/86/563033686.db2.gz	NRUXZUNBXLYDCF-HYOGKJQXSA-N	-2	0	489.568	5.811	1	30		JKEFRL
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccccc1	ZINC000036176642	563123285	/nfs/dbraw/zinc/12/32/85/563123285.db2.gz	RDULUBACNRGJKD-XMMPIXPASA-N	-2	0	469.603	6.305	1	30		JKEFRL
CCCCCCCCCCOc1cc2oc3c(C(=O)[O-])cccc3c(=O)c2cc1CCC(=O)[O-]	ZINC000036189756	563124116	/nfs/dbraw/zinc/12/41/16/563124116.db2.gz	DFWRNBXTGYKVTG-UHFFFAOYSA-N	-2	0	468.546	6.181	1	30		JKEFRL
CCCCCCCCCCCCc1cccc(C)c1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189923	563124126	/nfs/dbraw/zinc/12/41/26/563124126.db2.gz	IIQACQBWOLATNJ-UHFFFAOYSA-N	-2	0	482.752	7.873	1	30		JKEFRL
CCCCCCCCCC/C=C/c1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189906	563124130	/nfs/dbraw/zinc/12/41/30/563124130.db2.gz	USNXDIGYHYCXRZ-SDNWHVSQSA-N	-2	0	466.709	7.645	1	30		JKEFRL
CCCCCCCCCCCCc1ccccc1C(SCCCC(=O)[O-])SCCCC(=O)[O-]	ZINC000036189929	563124131	/nfs/dbraw/zinc/12/41/31/563124131.db2.gz	LRGJBPUUPFFZRB-UHFFFAOYSA-N	-2	0	496.779	8.345	1	30		JKEFRL
CCCCCCCCCCCCc1ccccc1[C@H](SCCC(=O)[O-])[S@@](=O)CCC(=O)[O-]	ZINC000036189898	563124137	/nfs/dbraw/zinc/12/41/37/563124137.db2.gz	FYTRQOCBJGGXJC-NLGDKJDOSA-N	-2	0	484.724	6.580	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCCCCC(=O)[O-])c1C(=O)[O-]	ZINC000038158693	563132937	/nfs/dbraw/zinc/13/29/37/563132937.db2.gz	MSMZPDKPLAGMBC-UHFFFAOYSA-N	-2	0	471.638	7.478	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(C(=O)[O-])=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000039147030	563136252	/nfs/dbraw/zinc/13/62/52/563136252.db2.gz	SFTFXXCKIXDZMX-HRAIYSTRSA-N	-2	0	468.678	6.959	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000040953139	563160161	/nfs/dbraw/zinc/16/01/61/563160161.db2.gz	ZTCAJLZRROIDHU-WAFCJUBUSA-N	-2	0	484.677	6.673	1	30		JKEFRL
C=C(c1cccc(C(=O)[O-])c1)c1ccc(OCCCCCCCCCC)c(CCC(=O)[O-])c1	ZINC000043300332	563169183	/nfs/dbraw/zinc/16/91/83/563169183.db2.gz	JYKLUSCMCCUVDZ-UHFFFAOYSA-N	-2	0	452.591	6.983	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCCC(=O)[O-]	ZINC000043300393	563169343	/nfs/dbraw/zinc/16/93/43/563169343.db2.gz	LXFOYIBUHCEQKG-UHFFFAOYSA-N	-2	0	468.590	6.543	1	30		JKEFRL
CCCCCCCCCCOc1ccc([C@H](O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-]	ZINC000043307601	563169386	/nfs/dbraw/zinc/16/93/86/563169386.db2.gz	KMIVMJQFNICIDX-AREMUKBSSA-N	-2	0	456.579	6.003	1	30		JKEFRL
CCCCCCCCCCOc1ccc(/C(=N\O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-]	ZINC000043307436	563169392	/nfs/dbraw/zinc/16/93/92/563169392.db2.gz	QNIKMCLYIMCMBJ-SGEDCAFJSA-N	-2	0	469.578	6.148	1	30		JKEFRL
CCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]	ZINC000044221891	563172024	/nfs/dbraw/zinc/17/20/24/563172024.db2.gz	NNVIDGMQVSLKHQ-UHFFFAOYSA-N	-3	0	486.650	5.320	1	30		JKEFRL
CCCCCCCCCCCCCC[C@@H](CN(CC(=O)[O-])CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000044246919	563172043	/nfs/dbraw/zinc/17/20/43/563172043.db2.gz	ANIKZCJJPPYYOC-NRFANRHFSA-N	-2	0	472.667	5.442	1	30		JKEFRL
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1	ZINC000049774992	563203503	/nfs/dbraw/zinc/20/35/03/563203503.db2.gz	RMLZTVFBOSBQAP-UHFFFAOYSA-N	-2	0	463.217	5.204	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@H](O)[C@H]5C(=O)[O-])[C@H]12	ZINC000118937485	571850316	/nfs/dbraw/zinc/85/03/16/571850316.db2.gz	WLCHQSHZHFLMJH-ZPDSDUICSA-N	-2	0	486.693	6.010	1	30	endogenous,in-man	JKEFRL
CCCCCCCCc1ccc(CCCCCC[C@H]2OC[C@@H](COP(=O)([O-])[O-])O2)cc1	ZINC000036184631	541109298	/nfs/dbraw/zinc/10/92/98/541109298.db2.gz	WIPCJMREODOQIJ-ZEQRLZLVSA-N	-2	0	456.560	5.933	1	30		JKEFRL
C=C1[C@@H]2C=C3[C@@H](CC[C@@H](CC)[C@]3(C)CCC(=O)[O-])[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)[O-]	ZINC000095918589	291555251	/nfs/dbraw/zinc/55/52/51/291555251.db2.gz	AZHCCBFCORWVBX-OGNIMDGISA-N	-2	0	456.667	7.270	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000095918585	560055017	/nfs/dbraw/zinc/05/50/17/560055017.db2.gz	VGVAABHRCNAZRM-WNWTZUNUSA-N	-2	0	470.694	7.660	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC=C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000085531616	560073190	/nfs/dbraw/zinc/07/31/90/560073190.db2.gz	NXAZWYWJZDFISF-DWSDSBKUSA-N	-2	0	484.677	6.551	1	30	biogenic,in-vitro	JKEFRL
CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CCCCCC(=O)[O-])c1C	ZINC000014096012	563005449	/nfs/dbraw/zinc/00/54/49/563005449.db2.gz	CZWSIYVSJUMUFX-UHFFFAOYSA-N	-2	0	463.659	6.871	1	30		JKEFRL
Cc1cc(-c2cc(-c3ccccc3)nc(C(C)C)c2C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])ccc1F	ZINC000026674354	563033506	/nfs/dbraw/zinc/03/35/06/563033506.db2.gz	GIONFBKLGSBNGW-OAQYLSRUSA-N	-2	0	495.487	5.402	1	30		JKEFRL
Cc1ccccc1-c1cc(-c2ccc(F)cc2)c(C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c(C(C)C)n1	ZINC000026720115	563033763	/nfs/dbraw/zinc/03/37/63/563033763.db2.gz	XLIYPOKPLCCYDR-OAQYLSRUSA-N	-2	0	495.487	5.402	1	30		JKEFRL
CC(C)c1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026720678	563033866	/nfs/dbraw/zinc/03/38/66/563033866.db2.gz	HIGPKJMXYJZNFE-GOSISDBHSA-N	-2	0	487.489	5.155	1	30		JKEFRL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC=C(C)C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000028654688	563074339	/nfs/dbraw/zinc/07/43/39/563074339.db2.gz	ZYEKRDSCPDPVSG-HAGNSLDESA-N	-2	0	468.678	7.580	1	30		JKEFRL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000028654692	563074358	/nfs/dbraw/zinc/07/43/58/563074358.db2.gz	ZYEKRDSCPDPVSG-XMWXQHOCSA-N	-2	0	468.678	7.580	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000029474674	563104821	/nfs/dbraw/zinc/10/48/21/563104821.db2.gz	CHAUGFIBHGUKLY-JUHDCOJASA-N	-2	0	470.694	7.494	1	30		JKEFRL
CCCCCCCCCCCCc1ccccc1[C@@H](SCCC(=O)[O-])[S@](=O)CCC(=O)[O-]	ZINC000036189901	563124136	/nfs/dbraw/zinc/12/41/36/563124136.db2.gz	FYTRQOCBJGGXJC-UKJJDJLKSA-N	-2	0	484.724	6.580	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)[O-])n(CCCCCCCC(=O)[O-])c1C	ZINC000038155578	563132572	/nfs/dbraw/zinc/13/25/72/563132572.db2.gz	PXHREFAWUCTWKA-UHFFFAOYSA-N	-2	0	477.686	7.261	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCCCC(=O)[O-])c1C(=O)[O-]	ZINC000038158679	563132888	/nfs/dbraw/zinc/13/28/88/563132888.db2.gz	ZFLWNRCFNCTQML-UHFFFAOYSA-N	-2	0	457.611	7.088	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000038910868	563135721	/nfs/dbraw/zinc/13/57/21/563135721.db2.gz	ASOUKQDZWGOCBR-TYAUOZCYSA-N	-2	0	470.694	7.494	1	30		JKEFRL
CCCCCCCCCCOc1ccc([C@@H](OCC)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-]	ZINC000043307588	563169449	/nfs/dbraw/zinc/16/94/49/563169449.db2.gz	RNIDHGBUHDBMSC-NDEPHWFRSA-N	-2	0	484.633	7.047	1	30		JKEFRL
CCCCCCCc1ccc(C/C=C\[C@@H](Sc2ccccc2C(=O)[O-])[C@@H](O)CCCC(=O)[O-])cc1	ZINC000043422854	563169960	/nfs/dbraw/zinc/16/99/60/563169960.db2.gz	CULVNTAJESPHHF-YRTYRGOKSA-N	-2	0	498.685	6.773	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@H]12	ZINC000045301876	563185970	/nfs/dbraw/zinc/18/59/70/563185970.db2.gz	STMXBOBEUXVKJG-IVFNMFGASA-N	-2	0	472.710	7.429	1	30		JKEFRL
C=C(C(=O)[O-])[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCCO	ZINC000059586027	291552120	/nfs/dbraw/zinc/55/21/20/291552120.db2.gz	YLIVZGMIFNMQOW-GQPKMBBGSA-N	-2	0	486.693	6.466	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000006040658	291552397	/nfs/dbraw/zinc/55/23/97/291552397.db2.gz	VPTZOSBKEDUOFE-KXGBKNTBSA-N	-2	0	486.693	6.775	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@H]1C=C[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]21C	ZINC000095910069	291553351	/nfs/dbraw/zinc/55/33/51/291553351.db2.gz	IFWUZPCVJHANEI-CFNYOJBDSA-N	-2	0	468.678	7.270	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000013558247	562974347	/nfs/dbraw/zinc/97/43/47/562974347.db2.gz	LATGKTDHMUSUBJ-UWJLRRBSSA-N	-2	0	470.694	7.350	1	30		JKEFRL
CCCCCCCCCCO[P@](=O)([O-])c1cc(OCc2ccccc2)ccc1/C=C/C(=O)[O-]	ZINC000014300114	563005873	/nfs/dbraw/zinc/00/58/73/563005873.db2.gz	FXGSGUUTVKDHHH-FBMGVBCBSA-N	-2	0	474.534	6.331	1	30		JKEFRL
CN(C)c1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)c([O-])cc2[O-])cc1	ZINC000026530988	563029690	/nfs/dbraw/zinc/02/96/90/563029690.db2.gz	PZQWJHCPGJCZHN-KAVGSWPWSA-N	-2	0	456.542	5.022	1	30		JKEFRL
Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026675305	563033555	/nfs/dbraw/zinc/03/35/55/563033555.db2.gz	SYSRCRGUMNLOGN-OAQYLSRUSA-N	-2	0	495.487	5.402	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000029471024	563104659	/nfs/dbraw/zinc/10/46/59/563104659.db2.gz	LATGKTDHMUSUBJ-ROBJLAADSA-N	-2	0	470.694	7.350	1	30		JKEFRL
CCCCCCCCCCCSc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189963	563124114	/nfs/dbraw/zinc/12/41/14/563124114.db2.gz	QLCZDHMXLNJXHS-UHFFFAOYSA-N	-2	0	486.765	7.724	1	30		JKEFRL
CCCCCCCCCCOc1ccc2c(=O)c3cccc(C(=O)[O-])c3oc2c1CCC(=O)[O-]	ZINC000036189755	563124134	/nfs/dbraw/zinc/12/41/34/563124134.db2.gz	VAMCGJRKCWNQJX-UHFFFAOYSA-N	-2	0	468.546	6.181	1	30		JKEFRL
CCCCCCCCCCCOc1ccc(O)cc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189941	563124142	/nfs/dbraw/zinc/12/41/42/563124142.db2.gz	CEZOAWAOXBVCPM-UHFFFAOYSA-N	-2	0	486.696	6.716	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)[O-])n(CCCCCCC(=O)[O-])c1C	ZINC000038155577	563132549	/nfs/dbraw/zinc/13/25/49/563132549.db2.gz	MPSVUQBCUNBFSP-UHFFFAOYSA-N	-2	0	463.659	6.871	1	30		JKEFRL
C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C(=O)[O-])[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000038749782	563135346	/nfs/dbraw/zinc/13/53/46/563135346.db2.gz	IGEUWSSSLAVCIX-GPQUBRLFSA-N	-2	0	496.600	5.674	1	30	in-vivo	JKEFRL
CCCCCCCCCCCCCOc1ccc(C(SCCC(=O)[O-])SCCC(=O)[O-])cc1	ZINC000043706698	563171028	/nfs/dbraw/zinc/17/10/28/563171028.db2.gz	IWTWWGMAXXFGIF-UHFFFAOYSA-N	-2	0	498.751	7.791	1	30		JKEFRL
CCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000044406611	563172681	/nfs/dbraw/zinc/17/26/81/563172681.db2.gz	PBTCGPITOGPANY-RQWLHQTBSA-N	-2	0	450.553	5.427	1	30		JKEFRL
CCCCCCCCCCCCCC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]	ZINC000044430464	563172764	/nfs/dbraw/zinc/17/27/64/563172764.db2.gz	WHLLGZJEKCYYNZ-UHFFFAOYSA-N	-3	0	457.608	5.137	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000096023624	569731901	/nfs/dbraw/zinc/73/19/01/569731901.db2.gz	JGNPDWQZTUZFHK-FSPZHSNCSA-N	-2	0	470.694	7.660	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000095619963	574417103	/nfs/dbraw/zinc/41/71/03/574417103.db2.gz	ASOUKQDZWGOCBR-CEBJDGPFSA-N	-2	0	470.694	7.494	1	30	endogenous,in-man	JKEFRL
CCC(=O)C1C(C(=O)c2c([O-])c(CC=C(C)C)c([O-])c3c(C)c(C)c(=O)oc23)=CCC[C@@H]1C	ZINC000070454363	291565595	/nfs/dbraw/zinc/56/55/95/291565595.db2.gz	MJJZVOIXKVUBQD-YISVQYQQSA-N	-2	0	452.547	6.091	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H](C(=C)CC/C=C(\C)C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000095918582	560055035	/nfs/dbraw/zinc/05/50/35/560055035.db2.gz	DQYLYINTYRNUAK-ZXRPFNPWSA-N	-2	0	470.694	7.660	1	30	biogenic,in-vitro	JKEFRL
CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000013888545	563004296	/nfs/dbraw/zinc/00/42/96/563004296.db2.gz	HYNODSOSISORBZ-OAQYLSRUSA-N	-2	0	481.460	5.093	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C[C@H](O)c2cccc(C(=O)[O-])c2)nc1CCC(=O)[O-]	ZINC000014255312	563005648	/nfs/dbraw/zinc/00/56/48/563005648.db2.gz	GJLKBNFXZMGTMV-DEOSSOPVSA-N	-2	0	471.594	5.593	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCCCCCC(=O)[O-])c1C(=O)[O-]	ZINC000014299617	563005839	/nfs/dbraw/zinc/00/58/39/563005839.db2.gz	HSSJAUQTHYWASI-UHFFFAOYSA-N	-2	0	485.665	7.868	1	30		JKEFRL
CC(C)c1nc(-c2ccccc2)c(F)c(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026674042	563033503	/nfs/dbraw/zinc/03/35/03/563033503.db2.gz	GPDVHOUBDYNJQB-HXUWFJFHSA-N	-2	0	499.450	5.232	1	30		JKEFRL
C#CCCCCCCCCCCc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000029231329	563099010	/nfs/dbraw/zinc/09/90/10/563099010.db2.gz	DHVCRZJQBSNOHZ-UHFFFAOYSA-N	-2	0	464.693	6.788	1	30		JKEFRL
CCCCCCCCCCC[C@@H]1CC(SCCC(=O)[O-])(SCCC(=O)[O-])c2ccccc21	ZINC000036189951	563124117	/nfs/dbraw/zinc/12/41/17/563124117.db2.gz	AKTXDOPFLNJGBP-OAQYLSRUSA-N	-2	0	480.736	7.663	1	30		JKEFRL
CCCCCCCCCCOc1ccc(/C=C(C(/C)=C/C(=O)[O-])\c2cccc(C(=O)[O-])c2)cc1	ZINC000036310608	563125575	/nfs/dbraw/zinc/12/55/75/563125575.db2.gz	DXBQGQLQFJQGCD-NTTDJHBSSA-N	-2	0	464.602	7.476	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000038910872	563135724	/nfs/dbraw/zinc/13/57/24/563135724.db2.gz	ASOUKQDZWGOCBR-ICSARBIRSA-N	-2	0	470.694	7.494	1	30	endogenous,in-man	JKEFRL
CCCCCCCCCCCOc1ccccc1C(C)(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000043706154	563170969	/nfs/dbraw/zinc/17/09/69/563170969.db2.gz	BZIQJBXFRMPKTR-UHFFFAOYSA-N	-2	0	484.724	7.185	1	30		JKEFRL
CCCCCCCCCCCOc1ccc(C(SCCC(=O)[O-])SCCC(=O)[O-])cc1	ZINC000043938698	563171384	/nfs/dbraw/zinc/17/13/84/563171384.db2.gz	JLNIGSJKDNFHKJ-UHFFFAOYSA-N	-2	0	470.697	7.011	1	30		JKEFRL
CCCCCCCCc1ccc(OC[C@H](O)COc2ccc3c(cc(C(=O)[O-])n3CC(=O)[O-])c2)cc1	ZINC000044146315	563171806	/nfs/dbraw/zinc/17/18/06/563171806.db2.gz	GECGYKNRQKENJQ-QFIPXVFZSA-N	-2	0	497.588	5.146	1	30		JKEFRL
CCCCCCCc1ccc(C/C=C\[C@@H](Sc2cccc(C(=O)[O-])c2)[C@@H](O)CCCC(=O)[O-])cc1	ZINC000044202082	563171934	/nfs/dbraw/zinc/17/19/34/563171934.db2.gz	DTWXRHHCAUUPRP-QALZWDQASA-N	-2	0	498.685	6.773	1	30		JKEFRL
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000044404671	563172521	/nfs/dbraw/zinc/17/25/21/563172521.db2.gz	YAERNOYIELLICR-OAQYLSRUSA-N	-2	0	452.569	5.651	1	30		JKEFRL
CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@@H](COP(=O)([O-])[O-])O2)cc1	ZINC000036184630	541109147	/nfs/dbraw/zinc/10/91/47/541109147.db2.gz	WIPCJMREODOQIJ-BJKOFHAPSA-N	-2	0	456.560	5.933	1	30		JKEFRL
CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@H](COP(=O)([O-])[O-])O2)cc1	ZINC000036184628	541109286	/nfs/dbraw/zinc/10/92/86/541109286.db2.gz	WIPCJMREODOQIJ-DNQXCXABSA-N	-2	0	456.560	5.933	1	30		JKEFRL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC(=C)C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000034108842	291553902	/nfs/dbraw/zinc/55/39/02/291553902.db2.gz	KVAQLXUMUVEKGR-RFPQCRKCSA-N	-2	0	498.704	6.797	1	30	biogenic,in-vitro	JKEFRL
C=C(C)[C@@H]1C=CC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000049000330	291553904	/nfs/dbraw/zinc/55/39/04/291553904.db2.gz	HYCQUZBUDTVVSJ-SMFZDKLCSA-N	-2	0	498.704	6.797	1	30	biogenic,in-vitro	JKEFRL
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1	ZINC000001033017	562919643	/nfs/dbraw/zinc/91/96/43/562919643.db2.gz	XFWGBXCAZQDMAN-BHGWPJFGSA-N	-2	0	469.777	6.212	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)[O-])n(CCCCCCCCC(=O)[O-])c1C	ZINC000014096013	563005470	/nfs/dbraw/zinc/00/54/70/563005470.db2.gz	TXLAYHRRPXBCIZ-UHFFFAOYSA-N	-2	0	491.713	7.651	1	30		JKEFRL
Cc1c(-c2ccccc2)nc(C(C)C)c(C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026719621	563033762	/nfs/dbraw/zinc/03/37/62/563033762.db2.gz	PLTITPNTGZTDLO-JOCHJYFZSA-N	-2	0	495.487	5.402	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000029474670	563104817	/nfs/dbraw/zinc/10/48/17/563104817.db2.gz	CHAUGFIBHGUKLY-NKQKOJDNSA-N	-2	0	470.694	7.494	1	30		JKEFRL
C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])[C@@]1(C)CCC(=O)[O-]	ZINC000034014229	563111760	/nfs/dbraw/zinc/11/17/60/563111760.db2.gz	SYTWWAZKYVYTTQ-SUAVODKESA-N	-2	0	470.694	7.826	1	30	in-vitro	JKEFRL
CCCCCCCCCCOc1cc2oc3ccc(C(=O)[O-])cc3c(=O)c2cc1CCC(=O)[O-]	ZINC000036189752	563124017	/nfs/dbraw/zinc/12/40/17/563124017.db2.gz	YMZFVEJCCKYUOL-UHFFFAOYSA-N	-2	0	468.546	6.181	1	30		JKEFRL
CCCCCCCCCCCOc1cccc(C(SCCC(=O)[O-])SCCC(=O)[O-])c1	ZINC000036189943	563124113	/nfs/dbraw/zinc/12/41/13/563124113.db2.gz	QXMCPJKVYIEUSQ-UHFFFAOYSA-N	-2	0	470.697	7.011	1	30		JKEFRL
CCCCCCCCCCCCc1ccccc1[C@H](SCCC(=O)[O-])[S@](=O)CCC(=O)[O-]	ZINC000036189904	563124115	/nfs/dbraw/zinc/12/41/15/563124115.db2.gz	FYTRQOCBJGGXJC-GOXGLGGOSA-N	-2	0	484.724	6.580	1	30		JKEFRL
CCCCCCCCCCCCCOc1cccc(C(SCCC(=O)[O-])SCCC(=O)[O-])c1	ZINC000036189946	563124125	/nfs/dbraw/zinc/12/41/25/563124125.db2.gz	UCWVNGPPUUVQRU-UHFFFAOYSA-N	-2	0	498.751	7.791	1	30		JKEFRL
CCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)[O-])c2)[n+]([O-])c1/C=C/C(=O)[O-]	ZINC000036189794	563124128	/nfs/dbraw/zinc/12/41/28/563124128.db2.gz	ZLVDURDHWOKTFC-FBMGVBCBSA-N	-2	0	499.604	5.995	1	30		JKEFRL
CCCCCCCCCCCCc1ccccc1[C@@H](SCCC(=O)[O-])[S@@](=O)CCC(=O)[O-]	ZINC000036189895	563124133	/nfs/dbraw/zinc/12/41/33/563124133.db2.gz	FYTRQOCBJGGXJC-ZOYWYXQUSA-N	-2	0	484.724	6.580	1	30		JKEFRL
CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)[O-])c3cc(C(=O)[O-])ccc32)cc1	ZINC000036310639	563125567	/nfs/dbraw/zinc/12/55/67/563125567.db2.gz	KXTLZIRJKKLWMK-UHFFFAOYSA-N	-2	0	465.546	5.589	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCCCCCCC(=O)[O-])c1C(=O)[O-]	ZINC000038158694	563132884	/nfs/dbraw/zinc/13/28/84/563132884.db2.gz	WAJLQGDXBDXBMS-UHFFFAOYSA-N	-2	0	499.692	8.258	1	30		JKEFRL
C=CC/C(=C\CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CCC=C(C)C	ZINC000040614034	563146850	/nfs/dbraw/zinc/14/68/50/563146850.db2.gz	NNGDVMFNWVFFAJ-OICUNBNRSA-N	-3	0	476.487	6.915	1	30		JKEFRL
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)([O-])[O-])OCC	ZINC000043598960	563170671	/nfs/dbraw/zinc/17/06/71/563170671.db2.gz	WDPLVKQQISOEKQ-QFIPXVFZSA-N	-2	0	465.612	5.879	1	30		JKEFRL
CCCCCCCCCCOc1ccc([C@@H](O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-]	ZINC000043307603	563169350	/nfs/dbraw/zinc/16/93/50/563169350.db2.gz	KMIVMJQFNICIDX-SANMLTNESA-N	-2	0	456.579	6.003	1	30		JKEFRL
CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](OS(=O)(=O)[O-])C(=O)[O-]	ZINC000044405735	563172632	/nfs/dbraw/zinc/17/26/32/563172632.db2.gz	YDLFOQAKBQDMDP-XBKFQHLESA-N	-2	0	458.661	6.470	1	30	in-vitro	JKEFRL
O=C(Nc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000049792919	563203954	/nfs/dbraw/zinc/20/39/54/563203954.db2.gz	YNNVPTNBEAKHTB-UHFFFAOYSA-N	-2	0	478.232	5.595	1	30		JKEFRL
C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@H](O)[C@H]5C(=O)[O-])[C@H]12	ZINC000118937486	571850128	/nfs/dbraw/zinc/85/01/28/571850128.db2.gz	WLCHQSHZHFLMJH-UGTIEDQLSA-N	-2	0	486.693	6.010	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@H](O)[C@H]5C(=O)[O-])[C@H]12	ZINC000118937484	571850297	/nfs/dbraw/zinc/85/02/97/571850297.db2.gz	WLCHQSHZHFLMJH-XYAIENKBSA-N	-2	0	486.693	6.010	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@H](O)[C@H]5C(=O)[O-])[C@H]12	ZINC000118937483	571850306	/nfs/dbraw/zinc/85/03/06/571850306.db2.gz	WLCHQSHZHFLMJH-ROIQOCIRSA-N	-2	0	486.693	6.010	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000095619556	574417104	/nfs/dbraw/zinc/41/71/04/574417104.db2.gz	CMDOQXSBVNWCEM-CMSCKXQCSA-N	-2	0	454.651	6.569	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000095619964	574417111	/nfs/dbraw/zinc/41/71/11/574417111.db2.gz	ASOUKQDZWGOCBR-VXWUABIOSA-N	-2	0	470.694	7.494	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@@H]1CC=C(C)[C@@H](CC[C@@H]2C(=C)CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])[C@]1(C)CCC(=O)[O-]	ZINC000100780976	574418888	/nfs/dbraw/zinc/41/88/88/574418888.db2.gz	SYTWWAZKYVYTTQ-FAJYKJGGSA-N	-2	0	470.694	7.826	1	30	endogenous,in-man	JKEFRL
CCCCCCCCc1ccc(CCCCCC[C@H]2OC[C@H](COP(=O)([O-])[O-])O2)cc1	ZINC000036184629	541109068	/nfs/dbraw/zinc/10/90/68/541109068.db2.gz	WIPCJMREODOQIJ-RPWUZVMVSA-N	-2	0	456.560	5.933	1	30		JKEFRL
O=C([O-])COc1ccc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c([O-])c1	ZINC000026023986	563022023	/nfs/dbraw/zinc/02/20/23/563022023.db2.gz	HSGFYFLPTLCPMD-UMPOCWKLSA-N	-2	0	451.478	5.470	1	30		JKEFRL
Cc1c(-c2ccccc2)nc(C2CC2)c(C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026670073	563033228	/nfs/dbraw/zinc/03/32/28/563033228.db2.gz	WYLSZFCBHKLJMT-JOCHJYFZSA-N	-2	0	493.471	5.156	1	30		JKEFRL
CC(C)(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026671849	563033314	/nfs/dbraw/zinc/03/33/14/563033314.db2.gz	JNUKCGUHRXRWSE-OAQYLSRUSA-N	-2	0	495.487	5.267	1	30		JKEFRL
CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026717317	563033682	/nfs/dbraw/zinc/03/36/82/563033682.db2.gz	HTJMKDMLOHVCNG-OAQYLSRUSA-N	-2	0	487.508	5.474	1	30		JKEFRL
CCCCCCCCCCCCCCc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189889	563124123	/nfs/dbraw/zinc/12/41/23/563124123.db2.gz	DLZBAIQUWMHVFH-UHFFFAOYSA-N	-2	0	496.779	8.345	1	30		JKEFRL
CCCCCCCCCCOc1ccc([C@H](OCC)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-]	ZINC000043307586	563169438	/nfs/dbraw/zinc/16/94/38/563169438.db2.gz	RNIDHGBUHDBMSC-MUUNZHRXSA-N	-2	0	484.633	7.047	1	30		JKEFRL
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])C(F)F	ZINC000043481913	563170141	/nfs/dbraw/zinc/17/01/41/563170141.db2.gz	FJPWQJDOXYSIEW-JBVUFVISSA-N	-2	0	456.507	6.310	1	30		JKEFRL
CCCCCCCCCCCCCCCCN(C(=O)CCC(=O)[O-])c1ccc(C(=O)[O-])cc1	ZINC000043598800	563170649	/nfs/dbraw/zinc/17/06/49/563170649.db2.gz	GJPOOTICXKVVKA-UHFFFAOYSA-N	-2	0	461.643	7.064	1	30		JKEFRL
CCCCCCCCc1ccc(OC[C@@H](O)COc2ccc3c(cc(C(=O)[O-])n3CC(=O)[O-])c2)cc1	ZINC000044146318	563171786	/nfs/dbraw/zinc/17/17/86/563171786.db2.gz	GECGYKNRQKENJQ-JOCHJYFZSA-N	-2	0	497.588	5.146	1	30		JKEFRL
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]	ZINC000044430466	563172753	/nfs/dbraw/zinc/17/27/53/563172753.db2.gz	BQTMHECECAZOCX-UHFFFAOYSA-N	-3	0	485.662	5.917	1	30		JKEFRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000003976484	562931395	/nfs/dbraw/zinc/93/13/95/562931395.db2.gz	VWSQJCSZKAYINN-PONBFEOBSA-N	-2	0	496.688	6.673	1	30		JKEFRL
O=C([O-])c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)[O-])cc4O)cc3)cc2)c(O)c1	ZINC000012403151	562959913	/nfs/dbraw/zinc/95/99/13/562959913.db2.gz	HWLFCUKCDGBXCM-CMNXJCJSSA-N	-2	0	480.476	5.662	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C[C@@H](O)c2cccc(C(=O)[O-])c2)nc1/C=C/C(=O)[O-]	ZINC000014255297	563005643	/nfs/dbraw/zinc/00/56/43/563005643.db2.gz	LIUIPVQGONELSZ-FTXPHJNYSA-N	-2	0	469.578	5.673	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C[C@@H](O)c2cccc(C(=O)[O-])c2)nc1CCC(=O)[O-]	ZINC000014255309	563005649	/nfs/dbraw/zinc/00/56/49/563005649.db2.gz	GJLKBNFXZMGTMV-XMMPIXPASA-N	-2	0	471.594	5.593	1	30		JKEFRL
CCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)[O-])c2)nc1/C=C/C(=O)[O-]	ZINC000014255243	563005650	/nfs/dbraw/zinc/00/56/50/563005650.db2.gz	LTZUDQFNECYZMB-FBMGVBCBSA-N	-2	0	483.605	6.756	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C[C@H](O)c2cccc(C(=O)[O-])c2)nc1/C=C/C(=O)[O-]	ZINC000014255300	563005653	/nfs/dbraw/zinc/00/56/53/563005653.db2.gz	LIUIPVQGONELSZ-PCQKWUTHSA-N	-2	0	469.578	5.673	1	30		JKEFRL
CSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c(=O)[n-]1	ZINC000017968679	563014379	/nfs/dbraw/zinc/01/43/79/563014379.db2.gz	ZZZLCMFFMVFAKP-VULFUBBASA-N	-2	0	468.542	5.070	1	30		JKEFRL
C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000034209030	563112528	/nfs/dbraw/zinc/11/25/28/563112528.db2.gz	YXVYBSGFMJBSQD-YDTNFRICSA-N	-2	0	460.611	5.007	1	30		JKEFRL
CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(cc(C(=O)[O-])n3CC(=O)[O-])c2)cc1	ZINC000036310692	563125679	/nfs/dbraw/zinc/12/56/79/563125679.db2.gz	SWALSXUCDZPJJX-UHFFFAOYSA-N	-2	0	495.572	5.354	1	30		JKEFRL
C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000036419122	563130174	/nfs/dbraw/zinc/13/01/74/563130174.db2.gz	VNTNAZOWHUDJEO-GUGKPHJQSA-N	-2	0	486.693	6.919	1	30		JKEFRL
CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CCCCCCCC(=O)[O-])c1C	ZINC000038155575	563132535	/nfs/dbraw/zinc/13/25/35/563132535.db2.gz	JDBCJGYEHYQVDB-UHFFFAOYSA-N	-2	0	491.713	7.651	1	30		JKEFRL
CCCCCCCCCC/C=C\c1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000038156332	563132646	/nfs/dbraw/zinc/13/26/46/563132646.db2.gz	USNXDIGYHYCXRZ-KAMYIIQDSA-N	-2	0	466.709	7.645	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C(=O)c2ccccc2CC(=O)[O-])cc1CCC(=O)[O-]	ZINC000043300464	563169275	/nfs/dbraw/zinc/16/92/75/563169275.db2.gz	ODDFVQHAICZXIF-UHFFFAOYSA-N	-2	0	468.590	6.081	1	30		JKEFRL
CCCCCCCCCCOc1ccc(C(=O)Cc2ccccc2C(=O)[O-])cc1CCC(=O)[O-]	ZINC000043307560	563169442	/nfs/dbraw/zinc/16/94/42/563169442.db2.gz	KVGWYYCTELGGIH-UHFFFAOYSA-N	-2	0	468.590	6.347	1	30		JKEFRL
CCCCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(OP(=O)([O-])[O-])cc2)cc1	ZINC000043443416	563170043	/nfs/dbraw/zinc/17/00/43/563170043.db2.gz	CXIZHUQCQRVLPZ-UHFFFAOYSA-N	-2	0	476.506	6.215	1	30		JKEFRL
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CC(F)F	ZINC000043481751	563170137	/nfs/dbraw/zinc/17/01/37/563170137.db2.gz	PJAUTAJRSUGKNH-XTXLJPNXSA-N	-2	0	470.534	6.700	1	30		JKEFRL
CCCCCCCCCCCCCCCCCC(=O)NC[C@H](COP(=O)([O-])[O-])OCC	ZINC000043598963	563170624	/nfs/dbraw/zinc/17/06/24/563170624.db2.gz	WDPLVKQQISOEKQ-JOCHJYFZSA-N	-2	0	465.612	5.879	1	30		JKEFRL
CCCCCCCN(CCCCCCC)C(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]	ZINC000043587427	563170652	/nfs/dbraw/zinc/17/06/52/563170652.db2.gz	ICELFKCDFUDCOS-UHFFFAOYSA-N	-3	0	486.650	5.272	1	30		JKEFRL
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CC(F)(F)P(=O)([O-])[O-]	ZINC000044005170	563171500	/nfs/dbraw/zinc/17/15/00/563171500.db2.gz	RUIIWUNKQPNYCP-SQUSKLHYSA-N	-2	0	470.534	6.089	1	30		JKEFRL
CCCCCCCCCCCCCC[C@H](CN(CC(=O)[O-])CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000044246921	563172046	/nfs/dbraw/zinc/17/20/46/563172046.db2.gz	ANIKZCJJPPYYOC-OAQYLSRUSA-N	-2	0	472.667	5.442	1	30		JKEFRL
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@@]3(C)[C@]1(C)C[C@@H]2O	ZINC000049694858	563203214	/nfs/dbraw/zinc/20/32/14/563203214.db2.gz	UXNSCTWZRCYTPA-YHXNMXEHSA-N	-2	0	488.709	6.400	1	30		JKEFRL
C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c([O-])c(O)c(CC=C(C)C)c3c([O-])c-2c1=O	ZINC000015148349	574413810	/nfs/dbraw/zinc/41/38/10/574413810.db2.gz	CLXFLUDZZDAVOS-UHFFFAOYSA-N	-2	0	464.558	6.250	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000038910874	574414443	/nfs/dbraw/zinc/41/44/43/574414443.db2.gz	ASOUKQDZWGOCBR-CAUCOEDTSA-N	-2	0	470.694	7.494	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@H]1CCC(=C)[C@@H](CC[C@@H]2C(C)=CC[C@@H](C(=C)C)[C@@]2(C)CCC(=O)[O-])[C@@]1(C)CCC(=O)[O-]	ZINC000100780978	574418889	/nfs/dbraw/zinc/41/88/89/574418889.db2.gz	SYTWWAZKYVYTTQ-MGHDMHNCSA-N	-2	0	470.694	7.826	1	30	endogenous,in-man	JKEFRL
C=C(C)[C@@H]1CC=C(C)[C@@H](CC[C@H]2C(=C)CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])[C@]1(C)CCC(=O)[O-]	ZINC000100780981	574418895	/nfs/dbraw/zinc/41/88/95/574418895.db2.gz	SYTWWAZKYVYTTQ-QOGAHWSHSA-N	-2	0	470.694	7.826	1	30	endogenous,in-man	JKEFRL