smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=C1CC[C@H]2[C@]3(C)CC[C@H]([C@@H](C)CC/C=C(\C)C(=O)[O-])[C@@]3(C)CC[C@@]2(C)[C@@H]1CCC(=O)[O-]	ZINC000033830389	291561557	/nfs/dbraw/zinc/56/15/57/291561557.db2.gz	YBIIHHTTWQAQQS-VINKKHFHSA-N	-2	0	472.710	7.884	1	0	biogenic,in-vitro	JKAFRL
O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]	ZINC000014769172	291602991	/nfs/dbraw/zinc/60/29/91/291602991.db2.gz	JADFUOUIMWDTFX-UHFFFAOYSA-N	-2	0	482.790	10.078	1	0	biogenic,in-vitro	JKAFRL
CC(C)(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)CCC(=O)[O-]	ZINC000066251708	519366119	/nfs/dbraw/zinc/36/61/19/519366119.db2.gz	HBMBVLYBFSJKDN-FUAOEXFOSA-N	-2	0	488.709	6.688	1	0		JKAFRL
Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2-c2ccc(Cl)cc2)c([S-])cc1Cl	ZINC000001663289	562923119	/nfs/dbraw/zinc/92/31/19/562923119.db2.gz	LPXHZSBXBCYGMB-UHFFFAOYSA-N	-2	0	476.410	6.002	1	0		JKAFRL
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)[O-])C(=O)[O-])cc1	ZINC000012358134	562959542	/nfs/dbraw/zinc/95/95/42/562959542.db2.gz	NUURRNZEJFRPSU-VWLOTQADSA-N	-2	0	486.524	5.078	1	0		JKAFRL
CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[n-]2)cc1	ZINC000013760690	562989511	/nfs/dbraw/zinc/98/95/11/562989511.db2.gz	KOPULTYNIPOURM-UHFFFAOYSA-N	-2	0	470.554	5.214	1	0		JKAFRL
CC(C)C[C@@H](c1cccc([N-]S(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2	ZINC000013761725	562990186	/nfs/dbraw/zinc/99/01/86/562990186.db2.gz	CRLAZEJKYYXLGP-QHCPKHFHSA-N	-2	0	496.629	5.378	1	0		JKAFRL
COc1cc(-c2nc(C)c(C(=O)[O-])s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-]	ZINC000014977187	563010557	/nfs/dbraw/zinc/01/05/57/563010557.db2.gz	CEQIFVNZZJWOTJ-KRWDZBQOSA-N	-2	0	497.569	5.178	1	0		JKAFRL
O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(-c2ccccc2)c1)c1ccccc1	ZINC000025991113	563021140	/nfs/dbraw/zinc/02/11/40/563021140.db2.gz	LDNRKUBAHJFWTN-VWLOTQADSA-N	-2	0	492.458	6.790	1	0		JKAFRL
O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1C[C@H]1CCC[C@H](C(=O)[O-])C1	ZINC000026576457	563030623	/nfs/dbraw/zinc/03/06/23/563030623.db2.gz	XPAOVPXGNIQZDW-RDJZCZTQSA-N	-2	0	496.947	5.112	1	0		JKAFRL
Cc1c(-c2ccccc2)nc(C2CC2)c(/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026669657	563033197	/nfs/dbraw/zinc/03/31/97/563033197.db2.gz	XWXNVXSGJLIFNX-DGXIYAMASA-N	-2	0	495.487	5.817	1	0		JKAFRL
Cc1c(-c2ccccc2)nc(C(C)C)c(/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026671250	563033299	/nfs/dbraw/zinc/03/32/99/563033299.db2.gz	LONKXWVJUYCGHO-DGXIYAMASA-N	-2	0	497.503	6.063	1	0		JKAFRL
Cc1c(-c2ccccc2)nc(C2CC2)c(CO[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026673666	563033426	/nfs/dbraw/zinc/03/34/26/563033426.db2.gz	OFGMIUAUIDYZAY-OAQYLSRUSA-N	-2	0	499.475	5.278	1	0		JKAFRL
CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026716897	563033700	/nfs/dbraw/zinc/03/37/00/563033700.db2.gz	ACUNQVDPGFHVSD-JNCYCUAHSA-N	-2	0	483.476	5.755	1	0		JKAFRL
CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026719872	563033776	/nfs/dbraw/zinc/03/37/76/563033776.db2.gz	PUGDGNPRLSWPFE-QZMUEMGWSA-N	-2	0	483.476	5.502	1	0		JKAFRL
CC(=C\C(=O)[O-])/C(=C/c1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(C(=O)[O-])c1	ZINC000027876888	563052647	/nfs/dbraw/zinc/05/26/47/563052647.db2.gz	MSCWLMXCFHMGMN-KGOGZVLYSA-N	-2	0	468.593	7.459	1	0		JKAFRL
O=C([O-])[C@H]1C[C@@](Cc2ccccc2)(C(=O)[O-])N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1	ZINC000028344892	563060708	/nfs/dbraw/zinc/06/07/08/563060708.db2.gz	XHTFCPDOJVIKHA-MCEYFSPLSA-N	-2	0	497.469	5.060	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])[P@@](=O)([O-])O	ZINC000028757154	563077847	/nfs/dbraw/zinc/07/78/47/563077847.db2.gz	SPVTYABZHGVPOA-VVOYOWKKSA-N	-2	0	491.565	5.154	1	0		JKAFRL
CCCCc1ccc(CCCCc2ccccc2C(SCCC(=O)[O-])SCCC(=O)[O-])cc1	ZINC000029224977	563098974	/nfs/dbraw/zinc/09/89/74/563098974.db2.gz	PIIPEHUZGANZAY-UHFFFAOYSA-N	-2	0	488.715	7.009	1	0		JKAFRL
CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1	ZINC000029554792	563106532	/nfs/dbraw/zinc/10/65/32/563106532.db2.gz	NNQCEZGVRHRMQS-UHFFFAOYSA-N	-2	0	454.486	5.158	1	0		JKAFRL
O=C([O-])c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CCC3CCCCC3)c(=O)n2[n-]1	ZINC000034820325	563116575	/nfs/dbraw/zinc/11/65/75/563116575.db2.gz	UXWAMEHBIVXAEX-UHFFFAOYSA-N	-2	0	471.557	5.480	1	0		JKAFRL
COc1cccc(Oc2ccc(-c3nc4cc(C(=O)[O-])[n-]n4c(=O)c3C3CCCCC3)cc2)c1	ZINC000034820296	563116585	/nfs/dbraw/zinc/11/65/85/563116585.db2.gz	FUDRNZFWGMDXJC-UHFFFAOYSA-N	-2	0	459.502	5.236	1	0		JKAFRL
O=C([O-])c1ccccc1Oc1c(F)cc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000053230157	563205304	/nfs/dbraw/zinc/20/53/04/563205304.db2.gz	AHVWEICLWNKDKM-UHFFFAOYSA-N	-2	0	489.830	5.789	1	0		JKAFRL
O=C([O-])c1cccc(Oc2ncc(Cl)cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	ZINC000053276566	563205505	/nfs/dbraw/zinc/20/55/05/563205505.db2.gz	IMUSQOMYWQPLSQ-UHFFFAOYSA-N	-2	0	473.721	5.333	1	0		JKAFRL
O=C([O-])c1c(F)cccc1Oc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000053294121	563205582	/nfs/dbraw/zinc/20/55/82/563205582.db2.gz	FHDXWXJVGRMTTN-UHFFFAOYSA-N	-2	0	489.830	5.789	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H]3CC[C@]12C	ZINC000013781943	581096974	/nfs/dbraw/zinc/09/69/74/581096974.db2.gz	DCVOTMAQSRGQLQ-GHTVMIQGSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000028538970	291567594	/nfs/dbraw/zinc/56/75/94/291567594.db2.gz	NGAUATZUWHZXEK-NLCQKWKWSA-N	-2	0	486.693	6.298	1	0	biogenic,in-vitro	JKAFRL
COc1c(Cl)cc(C(=CCCCC(=O)[O-])c2cc(Cl)c(OC)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000001861424	562923751	/nfs/dbraw/zinc/92/37/51/562923751.db2.gz	NUGAADPZPYJZMP-UHFFFAOYSA-N	-3	0	483.300	5.094	1	0		JKAFRL
CO[C@@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-]	ZINC000004994994	562933839	/nfs/dbraw/zinc/93/38/39/562933839.db2.gz	SHCXABJSXUACKU-JRNLIMABSA-N	-3	0	486.605	5.886	1	0		JKAFRL
CCc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1	ZINC000013587601	562977189	/nfs/dbraw/zinc/97/71/89/562977189.db2.gz	RUPWEROLIACUAM-UHFFFAOYSA-N	-2	0	456.454	5.238	1	0		JKAFRL
O=C([O-])c1ccc(Oc2cc3ccccc3cc2NC(=O)c2cc(Cl)ccn2)cc1C(=O)[O-]	ZINC000013587598	562977200	/nfs/dbraw/zinc/97/72/00/562977200.db2.gz	UCFCVIHUUHAMDX-UHFFFAOYSA-N	-2	0	462.845	5.329	1	0		JKAFRL
O=C([O-])c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)cc1	ZINC000013611203	562979324	/nfs/dbraw/zinc/97/93/24/562979324.db2.gz	BBMGGUKIRRZAOE-UHFFFAOYSA-N	-2	0	453.450	5.795	1	0		JKAFRL
CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[n-]2)cc1	ZINC000013760691	562989452	/nfs/dbraw/zinc/98/94/52/562989452.db2.gz	HQSWNKCCECTODZ-UHFFFAOYSA-N	-2	0	484.581	5.604	1	0		JKAFRL
CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1	ZINC000013760700	562989473	/nfs/dbraw/zinc/98/94/73/562989473.db2.gz	RFMPGSOUMMXPDA-UHFFFAOYSA-N	-2	0	470.554	5.741	1	0		JKAFRL
Cc1ccccc1[C@@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)[O-])n[nH]1	ZINC000013780339	562991785	/nfs/dbraw/zinc/99/17/85/562991785.db2.gz	RFRUKNFJQPSBDV-HSZRJFAPSA-N	-2	0	492.553	5.709	1	0		JKAFRL
CC(C)CCC[C@H](CCC[C@@H](C)CCC[C@@H](C)CCOS(=O)(=O)[O-])COS(=O)(=O)[O-]	ZINC000014654378	563006184	/nfs/dbraw/zinc/00/61/84/563006184.db2.gz	UVGZGKOMQKBCNV-XUVXKRRUSA-N	-2	0	474.682	5.071	1	0		JKAFRL
O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(-c2ccccc2)c1)c1ccccc1	ZINC000025991104	563021187	/nfs/dbraw/zinc/02/11/87/563021187.db2.gz	LDNRKUBAHJFWTN-RUZDIDTESA-N	-2	0	492.458	6.790	1	0		JKAFRL
O=C([O-])c1cc(/C=C/c2ccc(/C=C\c3ccc(O)c(C(=O)[O-])c3)c(Br)c2)ccc1O	ZINC000026386591	563027061	/nfs/dbraw/zinc/02/70/61/563027061.db2.gz	ZVECSLHUCRIBDY-YDCWOTKKSA-N	-2	0	481.298	5.598	1	0		JKAFRL
O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1C[C@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000026576456	563030608	/nfs/dbraw/zinc/03/06/08/563030608.db2.gz	XPAOVPXGNIQZDW-DOTOQJQBSA-N	-2	0	496.947	5.112	1	0		JKAFRL
Cc1c(-c2ccccc2)nc(C2CC2)c(CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026717147	563033701	/nfs/dbraw/zinc/03/37/01/563033701.db2.gz	ATFGCMZCGAVNGX-JOCHJYFZSA-N	-2	0	497.503	5.389	1	0		JKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1	ZINC000026721364	563033846	/nfs/dbraw/zinc/03/38/46/563033846.db2.gz	QTPFTGVCXMGTQK-UHFFFAOYSA-N	-2	0	474.553	5.815	1	0		JKAFRL
CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026722068	563033890	/nfs/dbraw/zinc/03/38/90/563033890.db2.gz	KGUUMUHHKLBEQW-OAQYLSRUSA-N	-2	0	485.492	5.074	1	0		JKAFRL
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)c1ccc(Cl)c(Cl)c1	ZINC000028128029	563057117	/nfs/dbraw/zinc/05/71/17/563057117.db2.gz	RTPZCVMBEINNNM-IFCGJNOESA-N	-2	0	470.374	5.212	1	0		JKAFRL
COc1ccc(C(c2ccc(C(C)C)cc([S-])c2=O)c2ccc(C(C)C)cc([S-])c2=O)cc1	ZINC000028244648	563058808	/nfs/dbraw/zinc/05/88/08/563058808.db2.gz	XESGYOFHEOEBIZ-UHFFFAOYSA-N	-2	0	478.679	6.420	1	0		JKAFRL
Cc1ccc([C@H]2[C@@H](C(=O)[O-])C[C@@](CC(C)C)(C(=O)[O-])N2C(=O)c2ccc(C(F)(F)F)cc2)cc1	ZINC000028339810	563060309	/nfs/dbraw/zinc/06/03/09/563060309.db2.gz	XBRFYNOPLQCZQA-SKPFHBQLSA-N	-2	0	477.479	5.171	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000028755433	563077661	/nfs/dbraw/zinc/07/76/61/563077661.db2.gz	UYQJMOHRDQCUAJ-FNCTZEANSA-N	-2	0	455.595	5.309	1	0		JKAFRL
O=C([O-])[C@@H]1[C@@H]2c3ccc(-c4ccc(Cl)cc4Cl)cc3C(=O)c3ccccc3[C@@H]2[C@@H]1C(=O)[O-]	ZINC000029204287	563098321	/nfs/dbraw/zinc/09/83/21/563098321.db2.gz	KMMZABBBQDVUIN-LNRXMEIDSA-N	-2	0	467.304	5.487	1	0		JKAFRL
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](C(C(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000029205515	563098340	/nfs/dbraw/zinc/09/83/40/563098340.db2.gz	JIEJBESLFFLEPM-DFPHWKJLSA-N	-2	0	472.710	7.429	1	0		JKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1OCCCCCCc1ccccc1	ZINC000029234274	563099121	/nfs/dbraw/zinc/09/91/21/563099121.db2.gz	GUJYESGGXFTPEY-UHFFFAOYSA-N	-2	0	476.660	6.283	1	0		JKAFRL
CCCC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)[O-])cs1)C(=O)[O-]	ZINC000029309055	563099747	/nfs/dbraw/zinc/09/97/47/563099747.db2.gz	PKALEKCISCPXJR-FGZHOGPDSA-N	-2	0	494.613	5.516	1	0		JKAFRL
CC(C)c1ccc2c(CCCC(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)[O-])c-2cc1	ZINC000029412652	563103370	/nfs/dbraw/zinc/10/33/70/563103370.db2.gz	LHJNLNVLXXXTRR-UHFFFAOYSA-N	-2	0	473.978	5.094	1	0		JKAFRL
CC[C@@H](Oc1ccc(C2(c3ccc(O[C@@H](CC)C(=O)[O-])c(C)c3)CCCCC2)cc1C)C(=O)[O-]	ZINC000034604154	563114046	/nfs/dbraw/zinc/11/40/46/563114046.db2.gz	JYKLOADJOATWHQ-ZRZAMGCNSA-N	-2	0	468.590	6.038	1	0		JKAFRL
O=C([O-])c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CC3CCCCC3)c(=O)n2[n-]1	ZINC000034820321	563116607	/nfs/dbraw/zinc/11/66/07/563116607.db2.gz	ZMZVWHYJMDSLHN-UHFFFAOYSA-N	-2	0	457.530	5.090	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])[P@@](=O)([O-])O	ZINC000036107928	563122413	/nfs/dbraw/zinc/12/24/13/563122413.db2.gz	SPVTYABZHGVPOA-FNCTZEANSA-N	-2	0	491.565	5.154	1	0		JKAFRL
O=C([O-])c1cccc(-c2ccc(Cc3c(=O)c4ccc([O-])cc4oc3-c3ccc(O)cc3)cc2)c1	ZINC000040956858	563161008	/nfs/dbraw/zinc/16/10/08/563161008.db2.gz	FTADOYUTBLFORS-UHFFFAOYSA-N	-2	0	464.473	5.827	1	0		JKAFRL
C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000049017799	563197505	/nfs/dbraw/zinc/19/75/05/563197505.db2.gz	ZZWXYBPRSDQAJH-URWDQANLSA-N	-2	0	486.693	6.298	1	0		JKAFRL
O=C([O-])c1c(F)cccc1Oc1ncc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000053276481	563205472	/nfs/dbraw/zinc/20/54/72/563205472.db2.gz	MNLVCOBPDKQJKG-UHFFFAOYSA-N	-2	0	491.711	5.472	1	0		JKAFRL
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C	ZINC000100782658	574418928	/nfs/dbraw/zinc/41/89/28/574418928.db2.gz	VUKIJLQDSQXHDI-BEHDOPASSA-N	-2	0	472.622	5.718	1	0	endogenous,in-man	JKAFRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H]3CC[C@@]21C	ZINC000253643421	581096799	/nfs/dbraw/zinc/09/67/99/581096799.db2.gz	DCVOTMAQSRGQLQ-FXOGWXLKSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000036330354	581096888	/nfs/dbraw/zinc/09/68/88/581096888.db2.gz	DCVOTMAQSRGQLQ-YYXKTSGQSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000253643424	581096892	/nfs/dbraw/zinc/09/68/92/581096892.db2.gz	DCVOTMAQSRGQLQ-GSHSTFNSSA-N	-2	0	476.698	6.688	1	0		JKAFRL
O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2	ZINC000102194427	581101559	/nfs/dbraw/zinc/10/15/59/581101559.db2.gz	SKQQROOTXODLMB-QFIPXVFZSA-N	-2	0	485.627	5.409	1	0		JKAFRL
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000031476830	560089431	/nfs/dbraw/zinc/08/94/31/560089431.db2.gz	MCHKKYSPJGWAHQ-FPKRPLAESA-N	-2	0	486.693	6.298	1	0	biogenic,in-vitro	JKAFRL
O=C(NCc1cccc2ccccc21)c1cccc(-c2ccc(C(=O)C(F)(F)P(=O)([O-])[O-])cc2)c1	ZINC000003600303	562927323	/nfs/dbraw/zinc/92/73/23/562927323.db2.gz	CHXYLZFHEGHFPJ-UHFFFAOYSA-N	-2	0	495.418	5.390	1	0		JKAFRL
CC(C)c1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000003954452	562930819	/nfs/dbraw/zinc/93/08/19/562930819.db2.gz	YHLBFWJCANVNLO-UHFFFAOYSA-N	-2	0	454.478	5.614	1	0		JKAFRL
O=C([O-])CCS[C@@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](O)C(=O)[O-]	ZINC000011677113	562957375	/nfs/dbraw/zinc/95/73/75/562957375.db2.gz	PZIFPMYXXCAOCC-DQEYMECFSA-N	-2	0	458.620	5.507	1	0		JKAFRL
O=C([O-])c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1Cc1ccc(C(=O)[O-])cc1	ZINC000012341127	562959485	/nfs/dbraw/zinc/95/94/85/562959485.db2.gz	ZCZWDGSOAHSSGB-UHFFFAOYSA-N	-2	0	470.308	5.972	1	0		JKAFRL
CC[C@H](C(=O)[N-]OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@@](=O)([O-])O	ZINC000013587941	562977449	/nfs/dbraw/zinc/97/74/49/562977449.db2.gz	IDCVPCYUIWJZSF-VRWWAXLVSA-N	-2	0	455.576	6.136	1	0		JKAFRL
O=C([O-])/C=C/c1nc(CSCc2cccc(C(=O)[O-])c2)ccc1OCCCCc1ccccc1	ZINC000013738745	562986607	/nfs/dbraw/zinc/98/66/07/562986607.db2.gz	AYQLHLVAMFCCJH-FYWRMAATSA-N	-2	0	477.582	5.713	1	0		JKAFRL
CC(C)C[C@H](c1cccc([N-]S(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2	ZINC000013761726	562990218	/nfs/dbraw/zinc/99/02/18/562990218.db2.gz	CRLAZEJKYYXLGP-HSZRJFAPSA-N	-2	0	496.629	5.378	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[N-]C(=O)C[P@](=O)([O-])OCOC(=O)C(C)(C)C	ZINC000014806549	563006345	/nfs/dbraw/zinc/00/63/45/563006345.db2.gz	CIIUQUGEZHKMSN-LCAIAVFMSA-N	-2	0	473.547	5.202	1	0		JKAFRL
O=C([O-])COc1c(Br)c(-c2cccc(NC3CCCCC3)c2)sc1C(=O)[O-]	ZINC000016052432	563012876	/nfs/dbraw/zinc/01/28/76/563012876.db2.gz	RXDVFLTWXCTCEX-UHFFFAOYSA-N	-2	0	454.342	5.084	1	0	in-vivo	JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c([C@H](O)c2ccccc2)c1)C(=O)[O-]	ZINC000025974615	563020775	/nfs/dbraw/zinc/02/07/75/563020775.db2.gz	CHBBBYKTJSBOIL-HSZRJFAPSA-N	-2	0	472.578	5.308	1	0		JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c([S@@](=O)c2ccccc2)c1)C(=O)[O-]	ZINC000025977119	563020847	/nfs/dbraw/zinc/02/08/47/563020847.db2.gz	URLYJMPANKWBAJ-UUWRZZSWSA-N	-2	0	490.618	5.393	1	0		JKAFRL
O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1C[C@@H]1CCC[C@H](C(=O)[O-])C1	ZINC000026576455	563030596	/nfs/dbraw/zinc/03/05/96/563030596.db2.gz	XPAOVPXGNIQZDW-WBVHZDCISA-N	-2	0	496.947	5.112	1	0		JKAFRL
CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CO[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026675376	563033556	/nfs/dbraw/zinc/03/35/56/563033556.db2.gz	XICHADKTGYXRNI-HXUWFJFHSA-N	-2	0	487.464	5.216	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[P@@](=O)([O-])O	ZINC000028757275	563077841	/nfs/dbraw/zinc/07/78/41/563077841.db2.gz	SPVTYABZHGVPOA-GIPWNLSUSA-N	-2	0	491.565	5.154	1	0		JKAFRL
O=C([O-])c1ccccc1NC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1	ZINC000029134836	563098038	/nfs/dbraw/zinc/09/80/38/563098038.db2.gz	WXIZJLLJYKSHOJ-UHFFFAOYSA-N	-2	0	488.521	5.230	1	0		JKAFRL
CO[C@@H](C/C=C\C=C\CC/C=C/C[C@@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-]	ZINC000033848888	563111139	/nfs/dbraw/zinc/11/11/39/563111139.db2.gz	SHCXABJSXUACKU-LGSAQAJJSA-N	-3	0	486.605	5.886	1	0		JKAFRL
O=C([O-])c1cc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2[n-]1	ZINC000034820298	563116596	/nfs/dbraw/zinc/11/65/96/563116596.db2.gz	UFYVYVVHZBONGH-UHFFFAOYSA-N	-2	0	497.473	6.247	1	0		JKAFRL
COc1cccc(COc2ccc(-c3nc4cc(C(=O)[O-])[n-]n4c(=O)c3C3CCCCC3)cc2)c1	ZINC000034820302	563116598	/nfs/dbraw/zinc/11/65/98/563116598.db2.gz	SUQWKZBOYZHBOF-UHFFFAOYSA-N	-2	0	473.529	5.023	1	0		JKAFRL
CC[C@@H](Oc1ccc(C(CC)(CC)c2ccc(O[C@@H](CC)C(=O)[O-])c(C)c2)cc1C)C(=O)[O-]	ZINC000040565534	563145562	/nfs/dbraw/zinc/14/55/62/563145562.db2.gz	RCQNUVPNGYCDJU-SZPZYZBQSA-N	-2	0	456.579	5.894	1	0		JKAFRL
O=C([O-])c1c(O)c(C2(c3ccccc3)CC2)nc2c1cccc2C([O-])(C(F)(F)F)C(F)(F)F	ZINC000058569078	563207505	/nfs/dbraw/zinc/20/75/05/563207505.db2.gz	DKJJYYLDMPYZPD-UHFFFAOYSA-N	-2	0	471.353	5.031	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H]3CC[C@@]21C	ZINC000253643426	581096847	/nfs/dbraw/zinc/09/68/47/581096847.db2.gz	DCVOTMAQSRGQLQ-ZXPGPSGHSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000027519168	581096906	/nfs/dbraw/zinc/09/69/06/581096906.db2.gz	DCVOTMAQSRGQLQ-DCLPCLKKSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H]3CC[C@]12C	ZINC000036330353	581096996	/nfs/dbraw/zinc/09/69/96/581096996.db2.gz	DCVOTMAQSRGQLQ-BNXRPUFPSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC1(C)CCC(C)(C)c2c(Br)c([O-])c(C(=O)Nc3ccc(C(=O)[O-])c(F)c3)cc21	ZINC000001891905	562923966	/nfs/dbraw/zinc/92/39/66/562923966.db2.gz	DSUOXYMLVNTNHY-UHFFFAOYSA-N	-2	0	464.331	5.593	1	0		JKAFRL
O=c1oc2cc(O)ccc2c([O-])c1C(c1ccc2ccccc2c1)c1c([O-])c2ccc(O)cc2oc1=O	ZINC000005835854	562935322	/nfs/dbraw/zinc/93/53/22/562935322.db2.gz	GYWHSOLTDQSFAQ-UHFFFAOYSA-N	-2	0	494.455	5.055	1	0		JKAFRL
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)[O-])C(=O)[O-])cc1	ZINC000012358133	562959522	/nfs/dbraw/zinc/95/95/22/562959522.db2.gz	NUURRNZEJFRPSU-RUZDIDTESA-N	-2	0	486.524	5.078	1	0		JKAFRL
O=C([O-])c1cc(-c2ccc(-c3cccc(C(=O)[O-])c3)cc2)n(-c2ccc(Cl)cc2Cl)n1	ZINC000013534715	562972600	/nfs/dbraw/zinc/97/26/00/562972600.db2.gz	CUQMPLKRKKPZJB-UHFFFAOYSA-N	-2	0	453.281	5.910	1	0		JKAFRL
O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1ccc(Br)cc1	ZINC000013609211	562979141	/nfs/dbraw/zinc/97/91/41/562979141.db2.gz	NSSLILLXFPFSDV-YRNVUSSQSA-N	-2	0	455.091	5.561	1	0		JKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000013727976	562985037	/nfs/dbraw/zinc/98/50/37/562985037.db2.gz	YVRKZBMFZRCTDJ-XBXARRHUSA-N	-2	0	488.030	6.473	1	0		JKAFRL
CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2Cc2ccc(Cl)cc2)n1Cc1ccc(C(=O)[O-])cc1	ZINC000013743410	562987734	/nfs/dbraw/zinc/98/77/34/562987734.db2.gz	WXAFXLFKGFOWJC-XKZIYDEJSA-N	-2	0	492.963	5.559	1	0		JKAFRL
O=C([O-])C[C@](O)(CSCCCCCCCCCc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758109	562988923	/nfs/dbraw/zinc/98/89/23/562988923.db2.gz	UYKQRGWJWWBDAJ-FQEVSTJZSA-N	-2	0	451.412	5.290	1	0		JKAFRL
O=C([O-])C[C@@](O)(CSCCCCCCc1c(Cl)cc(Cl)cc1-c1ccccc1)C(=O)[O-]	ZINC000013758301	562988945	/nfs/dbraw/zinc/98/89/45/562988945.db2.gz	QDBZMJQEJRXJKZ-HSZRJFAPSA-N	-2	0	485.429	5.787	1	0		JKAFRL
CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1	ZINC000013760701	562989494	/nfs/dbraw/zinc/98/94/94/562989494.db2.gz	HYAXYHNNVWDVDK-UHFFFAOYSA-N	-2	0	484.581	6.131	1	0		JKAFRL
O=C([O-])/C(=C/c1cnc(CCc2ccccc2)n1Cc1ccc(C(=O)[O-])cc1)Cc1cccs1	ZINC000013831926	562999511	/nfs/dbraw/zinc/99/95/11/562999511.db2.gz	XPPNLHXEQPVLGN-PXLXIMEGSA-N	-2	0	472.566	5.187	1	0		JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c([C@@H](O)c2ccccc2)c1)C(=O)[O-]	ZINC000025974608	563020779	/nfs/dbraw/zinc/02/07/79/563020779.db2.gz	CHBBBYKTJSBOIL-QHCPKHFHSA-N	-2	0	472.578	5.308	1	0		JKAFRL
O=[P@@]([O-])(CCc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026002371	563021302	/nfs/dbraw/zinc/02/13/02/563021302.db2.gz	NTFCDFLOFJPHMJ-SANMLTNESA-N	-2	0	483.512	5.321	1	0		JKAFRL
C[C@H](NC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	ZINC000026152777	563022513	/nfs/dbraw/zinc/02/25/13/563022513.db2.gz	MPBRZZHJEMVQIC-VVMVZBAXSA-N	-2	0	493.987	5.404	1	0		JKAFRL
O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1C[C@@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000026576454	563030603	/nfs/dbraw/zinc/03/06/03/563030603.db2.gz	XPAOVPXGNIQZDW-NVXWUHKLSA-N	-2	0	496.947	5.112	1	0		JKAFRL
CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026671396	563033311	/nfs/dbraw/zinc/03/33/11/563033311.db2.gz	LQJVJVWXZMTMPS-JNCYCUAHSA-N	-2	0	483.476	5.755	1	0		JKAFRL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c(Cl)c1Cl	ZINC000026672886	563033420	/nfs/dbraw/zinc/03/34/20/563033420.db2.gz	WRHORTRJSBLTFQ-XNTDXEJSSA-N	-2	0	493.412	6.051	1	0		JKAFRL
Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026675298	563033557	/nfs/dbraw/zinc/03/35/57/563033557.db2.gz	BIOQUCCXKHNROK-RJRNSMGGSA-N	-2	0	497.503	6.063	1	0		JKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCc1cccs1	ZINC000026675061	563033588	/nfs/dbraw/zinc/03/35/88/563033588.db2.gz	YQZHAZDJQYWJHQ-UHFFFAOYSA-N	-2	0	452.528	5.096	1	0		JKAFRL
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2ccc(Cl)cc2)N1C(=O)c1ccc(C(F)(F)F)cc1	ZINC000028345082	563060734	/nfs/dbraw/zinc/06/07/34/563060734.db2.gz	YGJRNJNOXGXLHG-YDHSSHFGSA-N	-2	0	497.897	5.516	1	0		JKAFRL
Cc1ccc([C@@](C)(CCCCC(=O)CCCC[C@](C)(C(=O)[O-])c2ccc(C)cc2)C(=O)[O-])cc1	ZINC000028463205	563064716	/nfs/dbraw/zinc/06/47/16/563064716.db2.gz	LVPSPRJTKUHIRA-ISILISOKSA-N	-2	0	466.618	6.378	1	0		JKAFRL
O=C([O-])c1ccc(COc2ccc(-c3nc4cc(C(=O)[O-])ccc4n3C3CCCC3)cc2)cc1	ZINC000028572817	563071416	/nfs/dbraw/zinc/07/14/16/563071416.db2.gz	QTFMQCNNJWRFQP-UHFFFAOYSA-N	-2	0	456.498	5.794	1	0		JKAFRL
O=C([O-])COc1c(Br)c(-c2cccc(NCC3CCCCC3)c2)sc1C(=O)[O-]	ZINC000028711534	563076452	/nfs/dbraw/zinc/07/64/52/563076452.db2.gz	OCRWYXBQYMOYEH-UHFFFAOYSA-N	-2	0	468.369	5.331	1	0		JKAFRL
O=C([O-])[C@@H]1[C@@H]2c3ccc(-c4cc(Cl)cc(Cl)c4)cc3C(=O)c3ccccc3[C@@H]2[C@@H]1C(=O)[O-]	ZINC000029207493	563098444	/nfs/dbraw/zinc/09/84/44/563098444.db2.gz	UUAWHNKOGOBWQF-LNRXMEIDSA-N	-2	0	467.304	5.487	1	0		JKAFRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccccc1C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000029318105	563100064	/nfs/dbraw/zinc/10/00/64/563100064.db2.gz	GBTQTBSJKSDTJV-FGPLLPNWSA-N	-2	0	472.647	6.657	1	0		JKAFRL
O=C([O-])c1ccc(S[C@H](/C=C\Cc2ccc(OCCCCOc3ccccc3)cc2)C(=O)[O-])cc1	ZINC000029319161	563100147	/nfs/dbraw/zinc/10/01/47/563100147.db2.gz	SEDXWSAQFRRHEG-IOMOFKTBSA-N	-2	0	492.593	5.967	1	0		JKAFRL
CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1	ZINC000029557157	563106752	/nfs/dbraw/zinc/10/67/52/563106752.db2.gz	NNELFMUHCMNKJU-UHFFFAOYSA-N	-2	0	472.526	5.317	1	0		JKAFRL
CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2CC=C(C(=O)[O-])[C@H](C(=O)[O-])[C@@]12C	ZINC000029558379	563106837	/nfs/dbraw/zinc/10/68/37/563106837.db2.gz	IDTYXUGLDZQTGL-TUJIURFDSA-N	-2	0	460.611	5.309	1	0		JKAFRL
CC[C@@H](Oc1ccc(C2(c3ccc(O[C@H](CC)C(=O)[O-])c(C)c3)CCCCC2)cc1C)C(=O)[O-]	ZINC000034604157	563114030	/nfs/dbraw/zinc/11/40/30/563114030.db2.gz	JYKLOADJOATWHQ-DHIUTWEWSA-N	-2	0	468.590	6.038	1	0		JKAFRL
CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32C)[C@H]2CC=C(C(=O)[O-])[C@H](C(=O)[O-])[C@]21C	ZINC000036175913	563123245	/nfs/dbraw/zinc/12/32/45/563123245.db2.gz	IDTYXUGLDZQTGL-ONQDIZFQSA-N	-2	0	460.611	5.309	1	0		JKAFRL
Cn1c2ccccc2c2c1C(=O)c1sc(C(=O)[O-])cc1[C@@]2(C)c1ccc(OCCCC(=O)[O-])cc1	ZINC000040466327	563144301	/nfs/dbraw/zinc/14/43/01/563144301.db2.gz	BBJDHERDTFKGRR-HHHXNRCGSA-N	-2	0	489.549	5.080	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])c1ccc(F)cc1	ZINC000040801959	563148599	/nfs/dbraw/zinc/14/85/99/563148599.db2.gz	COAGWSLHJNCBRF-HOECKACNSA-N	-3	0	462.391	5.908	1	0		JKAFRL
C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000049014365	563197076	/nfs/dbraw/zinc/19/70/76/563197076.db2.gz	ZZWXYBPRSDQAJH-PPASWHMCSA-N	-2	0	486.693	6.298	1	0		JKAFRL
C/C(=C\CCC1=CCN(CC(=O)[O-])C1=O)CC/C=C(\C)CCC[C@H](C)C=C1OC(=O)C(C)=C1[O-]	ZINC000049069697	563201073	/nfs/dbraw/zinc/20/10/73/563201073.db2.gz	BIQICBSXLAWWPY-CHVWLSOJSA-N	-2	0	471.594	5.372	1	0		JKAFRL
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C	ZINC000100782661	574418938	/nfs/dbraw/zinc/41/89/38/574418938.db2.gz	VUKIJLQDSQXHDI-ZMWNXFHKSA-N	-2	0	472.622	5.718	1	0	endogenous,in-man	JKAFRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@]3(C(=O)[O-])C(=CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]43C)[C@H]2[C@@H]1C	ZINC000085531831	291593700	/nfs/dbraw/zinc/59/37/00/291593700.db2.gz	OJUYFGQEMPENCE-GUUJOIBESA-N	-2	0	486.693	6.154	1	0	biogenic,in-vitro	JKAFRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2C1	ZINC000059587657	560082764	/nfs/dbraw/zinc/08/27/64/560082764.db2.gz	PAIBKVQNJKUVCE-MLGVFCPUSA-N	-2	0	486.693	6.298	1	0	biogenic,in-vitro	JKAFRL
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)COP(=O)([O-])[O-]	ZINC000013543729	560219488	/nfs/dbraw/zinc/21/94/88/560219488.db2.gz	CVBWKWVHFOVIMT-DOFZRALJSA-N	-2	0	456.516	5.354	1	0	in-vitro	JKAFRL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c(Cl)c1	ZINC000001552611	562921311	/nfs/dbraw/zinc/92/13/11/562921311.db2.gz	NORDAWTYFFGLEY-LFIBNONCSA-N	-2	0	458.967	5.398	1	0		JKAFRL
Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])cc2)sc1C(=O)[O-]	ZINC000003961822	562931051	/nfs/dbraw/zinc/93/10/51/562931051.db2.gz	RLDHAABFWXUBDC-SFHVURJKSA-N	-2	0	467.543	5.169	1	0		JKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1	ZINC000013728013	562985075	/nfs/dbraw/zinc/98/50/75/562985075.db2.gz	MFGAWIWWYAHFFG-UHFFFAOYSA-N	-2	0	490.046	6.088	1	0		JKAFRL
CCCCc1ncn(Cc2ccccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013744582	562987963	/nfs/dbraw/zinc/98/79/63/562987963.db2.gz	NEBXGWWOHIZFQL-UHFFFAOYSA-N	-2	0	496.563	5.288	1	0		JKAFRL
CCC[C@H](c1cccc([N-]S(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2	ZINC000013761722	562990154	/nfs/dbraw/zinc/99/01/54/562990154.db2.gz	MZVNVMKLXKHEPG-OAQYLSRUSA-N	-2	0	482.602	5.132	1	0		JKAFRL
Cc1ccccc1[C@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1-c1cc(C(=O)[O-])n[nH]1	ZINC000013780340	562991843	/nfs/dbraw/zinc/99/18/43/562991843.db2.gz	RFRUKNFJQPSBDV-QHCPKHFHSA-N	-2	0	492.553	5.709	1	0		JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(Cc2ccccc2)c1)C(=O)[O-]	ZINC000025977058	563020798	/nfs/dbraw/zinc/02/07/98/563020798.db2.gz	BKHAYKFEQUCJRD-UHFFFAOYSA-N	-2	0	456.579	5.817	1	0		JKAFRL
Cc1ccc(-c2cc(OCCCC(C)(C)C(=O)[O-])ccc2OCCCC(C)(C)C(=O)[O-])cc1	ZINC000025983337	563020889	/nfs/dbraw/zinc/02/08/89/563020889.db2.gz	WWTSDKAYHLQVPM-UHFFFAOYSA-N	-2	0	456.579	6.202	1	0		JKAFRL
CC(C)(CCCCOc1ccc(OCCCCC(C)(C)C(=O)[O-])c(-c2ccccc2)c1)C(=O)[O-]	ZINC000025983087	563020906	/nfs/dbraw/zinc/02/09/06/563020906.db2.gz	JWCXYZMAGXIEDN-UHFFFAOYSA-N	-2	0	470.606	6.673	1	0		JKAFRL
O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(Cl)c1)c1ccccc1	ZINC000025988271	563021005	/nfs/dbraw/zinc/02/10/05/563021005.db2.gz	PRIBWEDDPMECKZ-GOSISDBHSA-N	-2	0	450.805	5.776	1	0		JKAFRL
O=C([O-])c1cc(/C=C/c2ccc(/C=C\c3ccc(O)c(C(=O)[O-])c3)cc2Br)ccc1O	ZINC000026377485	563026393	/nfs/dbraw/zinc/02/63/93/563026393.db2.gz	ZVECSLHUCRIBDY-AFCKVHGPSA-N	-2	0	481.298	5.598	1	0		JKAFRL
O=C([O-])c1cc(/C=C\c2ccc(/C=C\c3ccc(O)c(C(=O)[O-])c3)c(Br)c2)ccc1O	ZINC000026383397	563026880	/nfs/dbraw/zinc/02/68/80/563026880.db2.gz	ZVECSLHUCRIBDY-RYIZOSEPSA-N	-2	0	481.298	5.598	1	0		JKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccc(O)cc1	ZINC000026675064	563033550	/nfs/dbraw/zinc/03/35/50/563033550.db2.gz	DGYHZBKCENVRIB-UHFFFAOYSA-N	-2	0	490.552	5.521	1	0		JKAFRL
CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026675380	563033571	/nfs/dbraw/zinc/03/35/71/563033571.db2.gz	KBACYENVDKLDBX-DOJUMQAQSA-N	-2	0	463.486	5.385	1	0		JKAFRL
CC[C@@H](C(=O)[N-]OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@@](=O)([O-])O	ZINC000027518630	563044617	/nfs/dbraw/zinc/04/46/17/563044617.db2.gz	IDCVPCYUIWJZSF-HOLLHPMSSA-N	-2	0	455.576	6.136	1	0		JKAFRL
CC(=C\C(=O)[O-])/C(=C/CCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(=O)[O-])c1	ZINC000027888412	563052815	/nfs/dbraw/zinc/05/28/15/563052815.db2.gz	BUERRQGWQZXDOG-DKZALADNSA-N	-2	0	486.608	6.605	1	0		JKAFRL
CC(=C\C(=O)[O-])/C(=C/c1ccc2cc(OCCCc3ccccc3)ccc2c1)c1cccc(C(=O)[O-])c1	ZINC000027888348	563052817	/nfs/dbraw/zinc/05/28/17/563052817.db2.gz	GYJLCVJCMMTESE-GNZZXEDDSA-N	-2	0	492.571	7.121	1	0		JKAFRL
CCCC[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1	ZINC000028336479	563060027	/nfs/dbraw/zinc/06/00/27/563060027.db2.gz	RUWGNNQAGVSHCP-YDHSSHFGSA-N	-2	0	463.452	5.007	1	0		JKAFRL
O=C([O-])c1cc(-c2cccs2)cc(Cc2cc(-c3cccs3)cc(C(=O)[O-])c2O)c1O	ZINC000028650547	563073824	/nfs/dbraw/zinc/07/38/24/563073824.db2.gz	RFMYHRLVESIEEP-UHFFFAOYSA-N	-2	0	452.509	5.542	1	0		JKAFRL
O=C([O-])c1cc(/C=C/c2c(F)c(F)c(/C=C/c3ccc(O)c(C(=O)[O-])c3)c(F)c2F)ccc1O	ZINC000028711380	563076374	/nfs/dbraw/zinc/07/63/74/563076374.db2.gz	RQSJXDKMIAWWHT-IJIVKGSJSA-N	-2	0	474.362	5.391	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028755431	563077685	/nfs/dbraw/zinc/07/76/85/563077685.db2.gz	UYQJMOHRDQCUAJ-VYYGCETASA-N	-2	0	455.595	5.309	1	0		JKAFRL
O=C([O-])c1ccc(C=C(/C(=C\c2ccc(C(=O)[O-])c3ccccc23)[N+](=O)[O-])[N+](=O)[O-])c2ccccc12	ZINC000029038133	563090735	/nfs/dbraw/zinc/09/07/35/563090735.db2.gz	CPRFPYPAGLAGEI-RNIAWFEPSA-N	-2	0	484.420	5.325	1	0		JKAFRL
O=c1oc2ccccc2c([O-])c1C(c1cccc2ccccc21)c1c(=O)oc2ccccc2c1[O-]	ZINC000029057507	563093647	/nfs/dbraw/zinc/09/36/47/563093647.db2.gz	WMVNKNRSWVMJJS-UHFFFAOYSA-N	-2	0	462.457	5.644	1	0		JKAFRL
CCCCC/C=C/C/C=C/COc1cccc(C(SCCC(=O)[O-])SCCC(=O)[O-])c1	ZINC000029231157	563099048	/nfs/dbraw/zinc/09/90/48/563099048.db2.gz	XXVSAUUGDHWSDC-AVQMFFATSA-N	-2	0	466.665	6.563	1	0		JKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1OCCCCCCCCCO	ZINC000029232510	563099113	/nfs/dbraw/zinc/09/91/13/563099113.db2.gz	NTCBMSQQWHGTLU-UHFFFAOYSA-N	-2	0	458.642	5.203	1	0		JKAFRL
CC(C)c1ccc(C[C@@H](C[C@@H](Cc2ccc(C(C)C)cc2)C(=O)[O-])C(=O)NCCC(=O)[O-])cc1	ZINC000029416623	563103737	/nfs/dbraw/zinc/10/37/37/563103737.db2.gz	ZEQQXVQIWDVZTH-LOSJGSFVSA-N	-2	0	467.606	5.017	1	0		JKAFRL
CC(C)c1ccc(C[C@@H](C[C@H](Cc2ccc(C(C)C)cc2)C(=O)NCCC(=O)[O-])C(=O)[O-])cc1	ZINC000029416621	563103757	/nfs/dbraw/zinc/10/37/57/563103757.db2.gz	ZEQQXVQIWDVZTH-DQEYMECFSA-N	-2	0	467.606	5.017	1	0		JKAFRL
O=C([O-])c1ccccc1Oc1ncc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000035322879	563119910	/nfs/dbraw/zinc/11/99/10/563119910.db2.gz	GQLXQNMFKWOOSD-UHFFFAOYSA-N	-2	0	473.721	5.333	1	0		JKAFRL
O=C([O-])c1ccc(-c2ccc(Cc3c(=O)c4ccc([O-])cc4oc3-c3ccc(O)cc3)cc2)cc1O	ZINC000040431079	563143721	/nfs/dbraw/zinc/14/37/21/563143721.db2.gz	ZWDGDNDJFJXZIW-UHFFFAOYSA-N	-2	0	480.472	5.533	1	0		JKAFRL
Cn1c2ccccc2c2c1C(=O)c1sc(C(=O)[O-])cc1[C@@]2(C)c1cccc(CCCC(=O)[O-])c1	ZINC000040802252	563148708	/nfs/dbraw/zinc/14/87/08/563148708.db2.gz	JOMPYPWCYXIBAI-HHHXNRCGSA-N	-2	0	473.550	5.244	1	0		JKAFRL
O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cc(Cl)c([O-])c(Cl)c1	ZINC000040845787	563149204	/nfs/dbraw/zinc/14/92/04/563149204.db2.gz	VNLYOWQMCIVDGM-UHFFFAOYSA-N	-2	0	455.917	5.182	1	0		JKAFRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2[C@H]1C	ZINC000045384778	563194287	/nfs/dbraw/zinc/19/42/87/563194287.db2.gz	ASIAMVBTBCZMEI-OADIDDRXSA-N	-2	0	488.709	6.544	1	0		JKAFRL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1	ZINC000060142260	563209423	/nfs/dbraw/zinc/20/94/23/563209423.db2.gz	GMFYOQSASLSEFN-UHFFFAOYSA-N	-2	0	452.898	5.048	1	0		JKAFRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000012494535	571694432	/nfs/dbraw/zinc/69/44/32/571694432.db2.gz	AXDXVEYHEODSPN-NWFSOSCSSA-N	-2	0	456.645	5.334	1	0	endogenous,in-man	JKAFRL
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000027519172	581096785	/nfs/dbraw/zinc/09/67/85/581096785.db2.gz	DCVOTMAQSRGQLQ-YNGFHNIDSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)[O-])c1)c1cc(Cl)c(OC)c(C(=O)[O-])c1	ZINC000001622506	562921693	/nfs/dbraw/zinc/92/16/93/562921693.db2.gz	MVNYDEATMCUSMB-UHFFFAOYSA-N	-2	0	467.345	6.419	1	0		JKAFRL
CC1(C)CCC(C)(C)c2c(Br)c([O-])c(C(=O)Nc3cc(F)c(C(=O)[O-])c(F)c3)cc21	ZINC000001891906	562924004	/nfs/dbraw/zinc/92/40/04/562924004.db2.gz	RMGWEAQQLIKPLW-UHFFFAOYSA-N	-2	0	482.321	5.732	1	0		JKAFRL
CCO[P@](=O)([O-])CC(=O)[N-]OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	ZINC000003952222	562930751	/nfs/dbraw/zinc/93/07/51/562930751.db2.gz	KPEPKBRDQGGJSH-TUZVQDLTSA-N	-2	0	455.576	6.402	1	0		JKAFRL
O=c1oc2ccccc2c([O-])c1C(c1cnc2ccccc2c1)c1c([O-])c2ccccc2oc1=O	ZINC000005580899	562934265	/nfs/dbraw/zinc/93/42/65/562934265.db2.gz	QKKOBIVTYGMKGS-UHFFFAOYSA-N	-2	0	463.445	5.039	1	0		JKAFRL
O=C([O-])CCCCCn1c(C(=O)[O-])cc2cc(OCc3c(Cl)cccc3Cl)ccc21	ZINC000012341129	562959425	/nfs/dbraw/zinc/95/94/25/562959425.db2.gz	JTGPYFFQVOIJKR-UHFFFAOYSA-N	-2	0	450.318	5.870	1	0	in-vivo	JKAFRL
O=C([O-])CCCCCCn1c(C(=O)[O-])cc2cc(OCc3c(Cl)cccc3Cl)ccc21	ZINC000012341128	562959449	/nfs/dbraw/zinc/95/94/49/562959449.db2.gz	ILBYJMKPEIRMSN-UHFFFAOYSA-N	-2	0	464.345	6.260	1	0		JKAFRL
O=C([O-])c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccc(C(=O)[O-])c2)n1	ZINC000013534737	562972582	/nfs/dbraw/zinc/97/25/82/562972582.db2.gz	GWPFSCZOMVLNRB-UHFFFAOYSA-N	-2	0	453.281	5.910	1	0		JKAFRL
O=C([O-])c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)[O-])c1	ZINC000013674671	562983065	/nfs/dbraw/zinc/98/30/65/562983065.db2.gz	WSFPLPQBBQWHJG-UHFFFAOYSA-N	-2	0	461.518	5.238	1	0		JKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1	ZINC000013728016	562985053	/nfs/dbraw/zinc/98/50/53/562985053.db2.gz	XMIFZDOUMOUGOQ-UHFFFAOYSA-N	-2	0	492.018	5.882	1	0		JKAFRL
O=C([O-])C[C@@](O)(CSCCCCCCCCCc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758105	562988919	/nfs/dbraw/zinc/98/89/19/562988919.db2.gz	UYKQRGWJWWBDAJ-HXUWFJFHSA-N	-2	0	451.412	5.290	1	0		JKAFRL
O=C([O-])C[C@](O)(CSCCCCCCc1c(Cl)cc(Cl)cc1-c1ccccc1)C(=O)[O-]	ZINC000013758303	562988977	/nfs/dbraw/zinc/98/89/77/562988977.db2.gz	QDBZMJQEJRXJKZ-QHCPKHFHSA-N	-2	0	485.429	5.787	1	0		JKAFRL
CCCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[n-]2)cc1	ZINC000013760694	562989514	/nfs/dbraw/zinc/98/95/14/562989514.db2.gz	NIRKTAPQTDSXLL-UHFFFAOYSA-N	-2	0	486.553	5.050	1	0		JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(Sc2ccccc2)c1)C(=O)[O-]	ZINC000025977241	563020835	/nfs/dbraw/zinc/02/08/35/563020835.db2.gz	BQYKOOXHUPHZMB-UHFFFAOYSA-N	-2	0	474.619	6.377	1	0		JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c([S@](=O)c2ccccc2)c1)C(=O)[O-]	ZINC000025977127	563020843	/nfs/dbraw/zinc/02/08/43/563020843.db2.gz	URLYJMPANKWBAJ-UMSFTDKQSA-N	-2	0	490.618	5.393	1	0		JKAFRL
O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(Cl)c1)c1ccccc1	ZINC000025988278	563021151	/nfs/dbraw/zinc/02/11/51/563021151.db2.gz	PRIBWEDDPMECKZ-SFHVURJKSA-N	-2	0	450.805	5.776	1	0		JKAFRL
O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1)c1ccccc1	ZINC000025988319	563021176	/nfs/dbraw/zinc/02/11/76/563021176.db2.gz	WDTMVBQZDFMOIK-SFHVURJKSA-N	-2	0	495.256	5.885	1	0		JKAFRL
O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1Cc1cccc(C(=O)[O-])c1	ZINC000026576603	563030589	/nfs/dbraw/zinc/03/05/89/563030589.db2.gz	ZHDQUBQIHNVXSF-UHFFFAOYSA-N	-2	0	496.928	5.029	1	0		JKAFRL
O=C([O-])CCc1cc(Sc2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1	ZINC000026669822	563033242	/nfs/dbraw/zinc/03/32/42/563033242.db2.gz	FBEMCSMSIPPNBK-UHFFFAOYSA-N	-2	0	478.610	6.735	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000027519170	563044691	/nfs/dbraw/zinc/04/46/91/563044691.db2.gz	DCVOTMAQSRGQLQ-CEAIJLPZSA-N	-2	0	476.698	6.688	1	0		JKAFRL
Cc1ccc([C@](C)(CCCCC(=O)CCCC[C@](C)(C(=O)[O-])c2ccc(C)cc2)C(=O)[O-])cc1	ZINC000028463211	563064742	/nfs/dbraw/zinc/06/47/42/563064742.db2.gz	LVPSPRJTKUHIRA-VMPREFPWSA-N	-2	0	466.618	6.378	1	0		JKAFRL
CCO[C@@H](Cc1ccc(CC[C@@H](OC(=S)[N-]c2ccccc2)c2ccccc2)cc1)C(=O)[O-]	ZINC000028821987	563080818	/nfs/dbraw/zinc/08/08/18/563080818.db2.gz	GBGKGYNUQBUPJV-RPBOFIJWSA-N	-2	0	463.599	5.806	1	0		JKAFRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H]3CC[C@@]21C	ZINC000029237113	563099217	/nfs/dbraw/zinc/09/92/17/563099217.db2.gz	DSMMOUACIAORLU-GHMMMLPMSA-N	-2	0	462.671	6.442	1	0		JKAFRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1cccc(C(=O)[O-])c1)[C@@H](O)CCCC(=O)[O-]	ZINC000029323536	563100329	/nfs/dbraw/zinc/10/03/29/563100329.db2.gz	UEVIESLXSSHPJZ-GVCWIHHKSA-N	-2	0	472.647	6.657	1	0		JKAFRL
O=C([O-])CCC[C@H](O)[C@@H](/C=C\CCCCCCCCc1ccccc1)Sc1ccc(C(=O)[O-])cc1	ZINC000029325575	563100408	/nfs/dbraw/zinc/10/04/08/563100408.db2.gz	YGVOYJPWXZWPOW-MLEMBHCUSA-N	-2	0	498.685	6.991	1	0		JKAFRL
CC(C)c1ccc(C[C@@H](C[C@@H](Cc2ccc(C(C)C)cc2)C(=O)NCCC(=O)[O-])C(=O)[O-])cc1	ZINC000029416618	563103743	/nfs/dbraw/zinc/10/37/43/563103743.db2.gz	ZEQQXVQIWDVZTH-RPBOFIJWSA-N	-2	0	467.606	5.017	1	0		JKAFRL
O=C([O-])c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)[O-])c21	ZINC000029572085	563107812	/nfs/dbraw/zinc/10/78/12/563107812.db2.gz	WTNVRSXPPVQREJ-UHFFFAOYSA-N	-2	0	493.479	5.148	1	0		JKAFRL
CC(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-]	ZINC000032052753	563109396	/nfs/dbraw/zinc/10/93/96/563109396.db2.gz	NQCJFEBTNHJJIB-NKQKOJDNSA-N	-2	0	472.710	7.574	1	0		JKAFRL
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)c1ccc(C(C)(C)C)cc1	ZINC000034309837	563112980	/nfs/dbraw/zinc/11/29/80/563112980.db2.gz	QSXPZSXNAXXYFD-NNPDTBDGSA-N	-2	0	457.592	5.203	1	0		JKAFRL
CC[C@H](Oc1ccc(C2(c3ccc(O[C@@H](CC)C(=O)[O-])c(C)c3)CCCCC2)cc1C)C(=O)[O-]	ZINC000034604152	563114043	/nfs/dbraw/zinc/11/40/43/563114043.db2.gz	JYKLOADJOATWHQ-GOTSBHOMSA-N	-2	0	468.590	6.038	1	0		JKAFRL
Cn1c2ccccc2c2c1C(=O)c1sc(C(=O)[O-])cc1[C@]2(C)c1ccc(OCCCC(=O)[O-])cc1	ZINC000040466325	563144332	/nfs/dbraw/zinc/14/43/32/563144332.db2.gz	BBJDHERDTFKGRR-MHZLTWQESA-N	-2	0	489.549	5.080	1	0		JKAFRL
CC[C@@H](Oc1ccc(C(CC)(CC)c2ccc(O[C@H](CC)C(=O)[O-])c(C)c2)cc1C)C(=O)[O-]	ZINC000040565536	563145548	/nfs/dbraw/zinc/14/55/48/563145548.db2.gz	RCQNUVPNGYCDJU-FGZHOGPDSA-N	-2	0	456.579	5.894	1	0		JKAFRL
CCCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1	ZINC000001552600	562921289	/nfs/dbraw/zinc/92/12/89/562921289.db2.gz	FBGGSRIQWAGOFJ-XSFVSMFZSA-N	-2	0	452.576	5.525	1	0		JKAFRL
O=C([O-])CCS/C(=C\[C@H](SCCC(=O)[O-])c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000001661721	562923062	/nfs/dbraw/zinc/92/30/62/562923062.db2.gz	OJYDPBHWSAILKI-UZNZLNSGSA-N	-2	0	471.427	6.491	1	0		JKAFRL
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1	ZINC000013152431	562961832	/nfs/dbraw/zinc/96/18/32/562961832.db2.gz	LJOKOQCZARJUNC-VSGBNLITSA-N	-2	0	492.623	6.082	3	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[N@H+](C)CCCO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000013473662	562966353	/nfs/dbraw/zinc/96/63/53/562966353.db2.gz	SVYTUSJNSQHMMG-LCAIAVFMSA-N	-2	0	467.480	5.344	1	0		JKAFRL
O=C([O-])c1ccc(Oc2cc3ccccc3cc2NC(=O)c2cc(C(F)(F)F)ccn2)cc1C(=O)[O-]	ZINC000013587602	562977252	/nfs/dbraw/zinc/97/72/52/562977252.db2.gz	WJQLBXAOKBDLKS-UHFFFAOYSA-N	-2	0	496.397	5.695	1	0		JKAFRL
O=C([O-])c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1	ZINC000013674669	562983062	/nfs/dbraw/zinc/98/30/62/562983062.db2.gz	DOIZLJIYVKIYPC-UHFFFAOYSA-N	-2	0	499.567	5.484	1	0		JKAFRL
O=C([O-])c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)[O-])c1	ZINC000013674660	562983064	/nfs/dbraw/zinc/98/30/64/562983064.db2.gz	FGPCWFWNHFSQGA-UHFFFAOYSA-N	-2	0	460.530	5.843	1	0		JKAFRL
CC(C)c1ccc(C[C@H](C[C@@H](Cc2ccc(C(C)C)cc2)C(=O)NCCC(=O)[O-])C(=O)[O-])cc1	ZINC000013741340	562987028	/nfs/dbraw/zinc/98/70/28/562987028.db2.gz	ZEQQXVQIWDVZTH-JWQCQUIFSA-N	-2	0	467.606	5.017	1	0		JKAFRL
CCCCc1ncn(Cc2ccc(C(=O)[O-])cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013744580	562987979	/nfs/dbraw/zinc/98/79/79/562987979.db2.gz	QDEPHLBJBBXYHQ-UHFFFAOYSA-N	-2	0	496.563	5.288	1	0		JKAFRL
CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[n-]2)cc1	ZINC000013760696	562989463	/nfs/dbraw/zinc/98/94/63/562989463.db2.gz	PYKIMUDJEBGGTK-UHFFFAOYSA-N	-2	0	488.594	5.374	1	0		JKAFRL
CCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1	ZINC000013760699	562989503	/nfs/dbraw/zinc/98/95/03/562989503.db2.gz	AGFUCSHIHQUISK-UHFFFAOYSA-N	-2	0	456.527	5.351	1	0		JKAFRL
CCC[C@@H](c1cccc([N-]S(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2	ZINC000013761721	562990176	/nfs/dbraw/zinc/99/01/76/562990176.db2.gz	MZVNVMKLXKHEPG-NRFANRHFSA-N	-2	0	482.602	5.132	1	0		JKAFRL
COc1ccc(-c2cc(OCCCC(C)(C)C(=O)[O-])ccc2OCCCC(C)(C)C(=O)[O-])cc1	ZINC000025977042	563020733	/nfs/dbraw/zinc/02/07/33/563020733.db2.gz	SPTMJBDZHZZXSB-UHFFFAOYSA-N	-2	0	472.578	5.902	1	0		JKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(-c2ccc(Cl)cc2)c1)C(=O)[O-]	ZINC000025979513	563020849	/nfs/dbraw/zinc/02/08/49/563020849.db2.gz	IOPUKMCUEKTVKY-UHFFFAOYSA-N	-2	0	476.997	6.547	1	0		JKAFRL
CC(C)(CCCOc1ccc(Oc2ccc(OCCCC(C)(C)C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000025977775	563020852	/nfs/dbraw/zinc/02/08/52/563020852.db2.gz	CZOGYKVAUVOXBU-UHFFFAOYSA-N	-2	0	458.551	6.019	1	0		JKAFRL
O=C([O-])CCc1cccc(NC(=O)c2cccc(C(=O)[O-])c2)c1OCCCCCCc1ccccc1	ZINC000026671568	563033300	/nfs/dbraw/zinc/03/33/00/563033300.db2.gz	KHADYQCQMALDAK-UHFFFAOYSA-N	-2	0	489.568	5.836	1	0		JKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccc(F)cc1	ZINC000026673380	563033383	/nfs/dbraw/zinc/03/33/83/563033383.db2.gz	QOTCZUPFWJGPAH-UHFFFAOYSA-N	-2	0	492.543	5.954	1	0		JKAFRL
Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026673501	563033397	/nfs/dbraw/zinc/03/33/97/563033397.db2.gz	ITFGXXFQTKWAEL-OAQYLSRUSA-N	-2	0	499.519	5.635	1	0		JKAFRL
Cc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1	ZINC000026674530	563033495	/nfs/dbraw/zinc/03/34/95/563033495.db2.gz	PZDVCGCDHQISOV-QPJJXVBHSA-N	-2	0	486.564	6.204	1	0		JKAFRL
CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-]	ZINC000026715957	563033558	/nfs/dbraw/zinc/03/35/58/563033558.db2.gz	UYPIZYOOVMILNA-OAQYLSRUSA-N	-2	0	485.492	5.327	1	0		JKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCC/C=C/c1ccccc1	ZINC000026715932	563033575	/nfs/dbraw/zinc/03/35/75/563033575.db2.gz	ZIQXFWAHUPKPDG-RUDMXATFSA-N	-2	0	472.537	5.896	1	0		JKAFRL
O=C([O-])CCc1cc(NC(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1	ZINC000026675216	563033587	/nfs/dbraw/zinc/03/35/87/563033587.db2.gz	CDIKTOCLIGHBKB-UHFFFAOYSA-N	-2	0	489.568	5.836	1	0		JKAFRL
O=C([O-])C[C@H](O)C[P@](=O)([O-])/C=C/C1=C(c2ccc(F)cc2)c2ccccc2C12CCCC2	ZINC000026749048	563035168	/nfs/dbraw/zinc/03/51/68/563035168.db2.gz	AOSODOHQJJPEAM-VUVZNRFTSA-N	-2	0	456.450	5.073	1	0	in-vitro	JKAFRL
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)c1cccc2ccccc21	ZINC000028335311	563059905	/nfs/dbraw/zinc/05/99/05/563059905.db2.gz	GQMQMGSXGYICAR-HWHXTQLESA-N	-2	0	451.544	5.059	1	0		JKAFRL
O=C([O-])COc1c(Br)c(-c2cccc(NC3CCCCCC3)c2)sc1C(=O)[O-]	ZINC000028711536	563076563	/nfs/dbraw/zinc/07/65/63/563076563.db2.gz	ORZCRAPJJYNASP-UHFFFAOYSA-N	-2	0	468.369	5.474	1	0		JKAFRL
C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@H](CCCc1ccoc1)COP(=O)([O-])[O-]	ZINC000028973345	563089858	/nfs/dbraw/zinc/08/98/58/563089858.db2.gz	ALVDJGMOKNLBTB-KLPRUGGUSA-N	-2	0	452.572	6.907	1	0		JKAFRL
O=C([O-])c1cccc(/C=C/c2ccc3cc(Br)c(C(F)(F)P(=O)([O-])[O-])cc3n2)c1	ZINC000029047908	563092567	/nfs/dbraw/zinc/09/25/67/563092567.db2.gz	NSFPAXHJZWJVLM-GQCTYLIASA-N	-3	0	484.189	5.093	1	0		JKAFRL
CCCCC/C=C/C/C=C/COc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000029236951	563099216	/nfs/dbraw/zinc/09/92/16/563099216.db2.gz	OZESMWJKGNPCBZ-ZICOIJLXSA-N	-2	0	466.665	6.563	1	0		JKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(CCCCCCCCc2ccccc2)c1	ZINC000029239488	563099344	/nfs/dbraw/zinc/09/93/44/563099344.db2.gz	ZEWCLTWIGFQTFS-UHFFFAOYSA-N	-2	0	488.715	7.227	1	0		JKAFRL
O=C([O-])CCC[C@H](O)[C@@H](/C=C\CCCCCc1ccccc1)Sc1ccc(C(=O)[O-])cc1	ZINC000029324726	563100323	/nfs/dbraw/zinc/10/03/23/563100323.db2.gz	DDATXMJBFROJDU-OFODCZASSA-N	-2	0	456.604	5.821	1	0		JKAFRL
CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32C)[C@@H]2CC=C(C(=O)[O-])[C@H](C(=O)[O-])[C@@]12C	ZINC000029558387	563106810	/nfs/dbraw/zinc/10/68/10/563106810.db2.gz	IDTYXUGLDZQTGL-QTBJGORZSA-N	-2	0	460.611	5.309	1	0		JKAFRL
O=C([O-])c1cc2nc(-c3ccc(Oc4cccc(Cl)c4)cc3)c(C3CCCCC3)c(=O)n2[n-]1	ZINC000034820304	563116621	/nfs/dbraw/zinc/11/66/21/563116621.db2.gz	ZVWBFSZCIOOAKV-UHFFFAOYSA-N	-2	0	463.921	5.881	1	0		JKAFRL
CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]2CC=C(C(=O)[O-])[C@H](C(=O)[O-])[C@]21C	ZINC000036175905	563123231	/nfs/dbraw/zinc/12/32/31/563123231.db2.gz	IDTYXUGLDZQTGL-PFUYJSNZSA-N	-2	0	460.611	5.309	1	0		JKAFRL
CC[C@H](Oc1ccc(C(CC)(CC)c2ccc(O[C@@H](CC)C(=O)[O-])c(C)c2)cc1C)C(=O)[O-]	ZINC000040565532	563145584	/nfs/dbraw/zinc/14/55/84/563145584.db2.gz	RCQNUVPNGYCDJU-VXKWHMMOSA-N	-2	0	456.579	5.894	1	0		JKAFRL
C=C/C(=C\CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CCC=C(C)C	ZINC000040614057	563146839	/nfs/dbraw/zinc/14/68/39/563146839.db2.gz	RJJZFDPKQXWXRC-MQKPGIJDSA-N	-3	0	462.460	6.525	1	0		JKAFRL
O=C([O-])c1ccc(-c2cccc(Cc3c(=O)c4ccc([O-])cc4oc3-c3ccc(O)cc3)c2)cc1O	ZINC000040898085	563154280	/nfs/dbraw/zinc/15/42/80/563154280.db2.gz	XGNILTLPKCNEIY-UHFFFAOYSA-N	-2	0	480.472	5.533	1	0		JKAFRL
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]	ZINC000085588746	571783783	/nfs/dbraw/zinc/78/37/83/571783783.db2.gz	BDCFJMBXZCIVRH-NZRYSPDRSA-N	-2	0	458.532	5.146	1	0	endogenous,in-man	JKAFRL
CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C	ZINC000100782657	574418942	/nfs/dbraw/zinc/41/89/42/574418942.db2.gz	VUKIJLQDSQXHDI-VOMYEITESA-N	-2	0	472.622	5.718	1	0	endogenous,in-man	JKAFRL
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000027519171	581096965	/nfs/dbraw/zinc/09/69/65/581096965.db2.gz	DCVOTMAQSRGQLQ-AUOCVDCGSA-N	-2	0	476.698	6.688	1	0		JKAFRL
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000069481923	560078424	/nfs/dbraw/zinc/07/84/24/560078424.db2.gz	MCHKKYSPJGWAHQ-WDAZVVPYSA-N	-2	0	486.693	6.298	1	0	biogenic,in-vitro	JKAFRL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C(=O)[O-])CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000031476825	560089461	/nfs/dbraw/zinc/08/94/61/560089461.db2.gz	MCHKKYSPJGWAHQ-VRXFJRIYSA-N	-2	0	486.693	6.298	1	0	biogenic,in-vitro	JKAFRL
O=C([O-])c1ccccc1Oc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000000836181	562919183	/nfs/dbraw/zinc/91/91/83/562919183.db2.gz	IWSNTIDXIKYXSU-UHFFFAOYSA-N	-2	0	471.840	5.650	1	0		JKAFRL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c2ccccc12	ZINC000001535461	562920553	/nfs/dbraw/zinc/92/05/53/562920553.db2.gz	FDCUUQDMGDDHFO-XMHGGMMESA-N	-2	0	474.582	5.898	1	0		JKAFRL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1Cl	ZINC000001552598	562921240	/nfs/dbraw/zinc/92/12/40/562921240.db2.gz	CJLUYTOIWIIXFZ-LICLKQGHSA-N	-2	0	458.967	5.398	1	0		JKAFRL
O=C([O-])CCS/C(=C\[C@@H](SCCC(=O)[O-])c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000001661719	562923049	/nfs/dbraw/zinc/92/30/49/562923049.db2.gz	OJYDPBHWSAILKI-ZJYZBMPFSA-N	-2	0	471.427	6.491	1	0		JKAFRL
O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1cccc(NC(=O)c2ccccc2)c1	ZINC000002003495	562924422	/nfs/dbraw/zinc/92/44/22/562924422.db2.gz	CZNIMMPDLBUULG-SFQUDFHCSA-N	-2	0	495.318	6.050	1	0		JKAFRL
CO[C@H](C/C=C\C=C\CC/C=C/C[C@@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-]	ZINC000004994998	562933873	/nfs/dbraw/zinc/93/38/73/562933873.db2.gz	SHCXABJSXUACKU-KXLRDKDFSA-N	-3	0	486.605	5.886	1	0		JKAFRL
O=c1oc2ccccc2c([O-])c1C(c1ccc2ccccc2c1)c1c(=O)oc2ccccc2c1[O-]	ZINC000005835001	562935239	/nfs/dbraw/zinc/93/52/39/562935239.db2.gz	OEAPSBDDSHWTGR-UHFFFAOYSA-N	-2	0	462.457	5.644	1	0		JKAFRL
O=c1oc2ccccc2c([O-])c1C(c1ccc(-c2ccccc2)cc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000005835023	562935243	/nfs/dbraw/zinc/93/52/43/562935243.db2.gz	QTIUFAAOBONXEO-UHFFFAOYSA-N	-2	0	488.495	6.158	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[P@@](=O)([O-])O	ZINC000013489398	562968705	/nfs/dbraw/zinc/96/87/05/562968705.db2.gz	SPVTYABZHGVPOA-VYYGCETASA-N	-2	0	491.565	5.154	1	0		JKAFRL
O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2cc3oc4ccccc4c3cc2[O-])[C@@H]2CC[C@H]1C2	ZINC000013521332	562970971	/nfs/dbraw/zinc/97/09/71/562970971.db2.gz	YMDHGJBWPUGMTQ-VUPARXMVSA-N	-2	0	483.586	5.186	1	0		JKAFRL
C=C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	ZINC000013557446	562973961	/nfs/dbraw/zinc/97/39/61/562973961.db2.gz	LCLOQXIAVGWVEU-RFRQLJORSA-N	-3	0	462.460	6.525	1	0		JKAFRL
O=C([O-])C(=O)Nc1cc(Cl)c(Oc2ccc([O-])c(C(=O)c3ccc(Cl)cc3)c2)c(Cl)c1	ZINC000013602436	562978476	/nfs/dbraw/zinc/97/84/76/562978476.db2.gz	SJNIVBQUNDUOLQ-UHFFFAOYSA-N	-2	0	480.687	5.399	1	0		JKAFRL
O=C([O-])c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1	ZINC000013674658	562983027	/nfs/dbraw/zinc/98/30/27/562983027.db2.gz	SKPKRWWTWHPMMU-UHFFFAOYSA-N	-2	0	498.579	6.089	1	0		JKAFRL
CSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1	ZINC000013760702	562989458	/nfs/dbraw/zinc/98/94/58/562989458.db2.gz	CRAQUEHNQFQYON-UHFFFAOYSA-N	-2	0	474.567	5.510	1	0		JKAFRL
CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1	ZINC000013760703	562989465	/nfs/dbraw/zinc/98/94/65/562989465.db2.gz	NQGFEUFORZPPOB-UHFFFAOYSA-N	-2	0	488.594	5.901	1	0		JKAFRL
CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1	ZINC000013760708	562989611	/nfs/dbraw/zinc/98/96/11/562989611.db2.gz	JRABLLLJRFEPSX-UHFFFAOYSA-N	-2	0	468.513	5.136	1	0		JKAFRL
O=C([O-])C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1)C(=O)[O-]	ZINC000013781078	562992081	/nfs/dbraw/zinc/99/20/81/562992081.db2.gz	WJJFIOJDQMIKKX-YKSBVNFPSA-N	-2	0	483.388	5.195	1	0		JKAFRL
O=C([O-])c1ccc2ccc(/C=C/c3cc(Br)c([O-])c(Br)c3)nc2c1O	ZINC000013807840	562995486	/nfs/dbraw/zinc/99/54/86/562995486.db2.gz	KMJJJIOBTAPKHD-DAFODLJHSA-N	-2	0	465.097	5.040	1	0		JKAFRL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1cc(Cl)c(C(=O)[O-])cc1Cl	ZINC000013831905	562999527	/nfs/dbraw/zinc/99/95/27/562999527.db2.gz	IKQPALGLFOYRMI-RIYZIHGNSA-N	-2	0	493.412	6.051	1	0		JKAFRL
CC(C)CCC[C@H](CCC[C@H](C)CCC[C@@H](C)CCOS(=O)(=O)[O-])COS(=O)(=O)[O-]	ZINC000014654384	563006171	/nfs/dbraw/zinc/00/61/71/563006171.db2.gz	UVGZGKOMQKBCNV-VAMGGRTRSA-N	-2	0	474.682	5.071	1	0		JKAFRL
O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1)c1ccccc1	ZINC000024980465	563020370	/nfs/dbraw/zinc/02/03/70/563020370.db2.gz	WDTMVBQZDFMOIK-GOSISDBHSA-N	-2	0	495.256	5.885	1	0	in-vivo	JKAFRL
CC(C)(CCCOc1ccc(Sc2ccc(OCCCC(C)(C)C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000025979789	563020848	/nfs/dbraw/zinc/02/08/48/563020848.db2.gz	BMXZRNNMZCWXHL-UHFFFAOYSA-N	-2	0	474.619	6.377	1	0		JKAFRL
Cc1ccccc1-c1cc(OCCCC(C)(C)C(=O)[O-])ccc1OCCCC(C)(C)C(=O)[O-]	ZINC000025978950	563020873	/nfs/dbraw/zinc/02/08/73/563020873.db2.gz	KKBHHTIWWPRKDU-UHFFFAOYSA-N	-2	0	456.579	6.202	1	0		JKAFRL
CC(C)(CCCOc1ccc(C(=O)c2ccccc2)c(OCCCC(C)(C)C(=O)[O-])c1)C(=O)[O-]	ZINC000025979262	563020874	/nfs/dbraw/zinc/02/08/74/563020874.db2.gz	AYDHAKZFHFWNCP-UHFFFAOYSA-N	-2	0	470.562	5.457	1	0		JKAFRL
O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCC(C(=O)[O-])CC1	ZINC000026576459	563030592	/nfs/dbraw/zinc/03/05/92/563030592.db2.gz	KLDNHJQUALBTIW-UHFFFAOYSA-N	-2	0	496.947	5.112	1	0		JKAFRL
Cc1c(-c2ccccc2)nc(C(C)C)c(CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000026671825	563033303	/nfs/dbraw/zinc/03/33/03/563033303.db2.gz	LJCBSPPBXXHGMK-JOCHJYFZSA-N	-2	0	499.519	5.635	1	0		JKAFRL
O=C([O-])CCc1cc([S@](=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1	ZINC000026675494	563033586	/nfs/dbraw/zinc/03/35/86/563033586.db2.gz	XCOVZQPICWLJQU-DHUJRADRSA-N	-2	0	494.609	5.751	1	0		JKAFRL
O=C([O-])CCc1cc([S@@](=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1	ZINC000026675492	563033597	/nfs/dbraw/zinc/03/35/97/563033597.db2.gz	XCOVZQPICWLJQU-PGUFJCEWSA-N	-2	0	494.609	5.751	1	0		JKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCSc1ccccc1	ZINC000026716747	563033696	/nfs/dbraw/zinc/03/36/96/563033696.db2.gz	CRYLKYGFGNDXFY-UHFFFAOYSA-N	-2	0	478.566	5.584	1	0		JKAFRL
CC(=C\C(=O)[O-])/C(=C/CCc1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(C(=O)[O-])c1	ZINC000027871180	563052390	/nfs/dbraw/zinc/05/23/90/563052390.db2.gz	LOMRSDJEVKXZJK-CGFMKDAPSA-N	-2	0	496.647	7.934	1	0		JKAFRL
Cc1ccc([C@@](C)(CCCCC(=O)CCCC[C@@](C)(C(=O)[O-])c2ccc(C)cc2)C(=O)[O-])cc1	ZINC000028463201	563064689	/nfs/dbraw/zinc/06/46/89/563064689.db2.gz	LVPSPRJTKUHIRA-FQLXRVMXSA-N	-2	0	466.618	6.378	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000028755435	563077683	/nfs/dbraw/zinc/07/76/83/563077683.db2.gz	UYQJMOHRDQCUAJ-GIPWNLSUSA-N	-2	0	455.595	5.309	1	0		JKAFRL
CCO[C@@H](Cc1ccc(CC[C@H](OC(=S)[N-]c2ccccc2)c2ccccc2)cc1)C(=O)[O-]	ZINC000028821988	563080846	/nfs/dbraw/zinc/08/08/46/563080846.db2.gz	GBGKGYNUQBUPJV-DQEYMECFSA-N	-2	0	463.599	5.806	1	0		JKAFRL
C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@H](CCCc1ccoc1)COP(=O)([O-])[O-]	ZINC000028973351	563089879	/nfs/dbraw/zinc/08/98/79/563089879.db2.gz	ALVDJGMOKNLBTB-BVVSVSJTSA-N	-2	0	452.572	6.907	1	0		JKAFRL
CCCC[C@@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)[O-])cs1)C(=O)[O-]	ZINC000029309048	563099799	/nfs/dbraw/zinc/09/97/99/563099799.db2.gz	PKALEKCISCPXJR-FCHUYYIVSA-N	-2	0	494.613	5.516	1	0		JKAFRL
O=C([O-])c1ccc(S[C@@H](/C=C\Cc2ccc(OCCCCOc3ccccc3)cc2)C(=O)[O-])cc1	ZINC000029319156	563100043	/nfs/dbraw/zinc/10/00/43/563100043.db2.gz	SEDXWSAQFRRHEG-IWXFHNBWSA-N	-2	0	492.593	5.967	1	0		JKAFRL
CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1	ZINC000029551004	563106273	/nfs/dbraw/zinc/10/62/73/563106273.db2.gz	ZUEGKGVBQLGFDQ-UHFFFAOYSA-N	-2	0	486.553	5.708	1	0		JKAFRL
O=C([O-])c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CCCc3ccccc3)c(=O)n2[n-]1	ZINC000034820327	563116581	/nfs/dbraw/zinc/11/65/81/563116581.db2.gz	USXMCHFKLRTNPO-UHFFFAOYSA-N	-2	0	479.536	5.142	1	0		JKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000036107926	563122391	/nfs/dbraw/zinc/12/23/91/563122391.db2.gz	UYQJMOHRDQCUAJ-VVOYOWKKSA-N	-2	0	455.595	5.309	1	0		JKAFRL
C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)O)[C@@]4(CCC(=O)[O-])C[C@@]34CC[C@]12C)C(=O)[O-]	ZINC000036475192	563130360	/nfs/dbraw/zinc/13/03/60/563130360.db2.gz	YLZNPKONASUZEQ-RRKDZSPHSA-N	-2	0	488.709	6.688	1	0		JKAFRL
Cn1c2ccccc2c2c1C(=O)c1sc(C(=O)[O-])cc1[C@]2(C)c1cccc(CCCC(=O)[O-])c1	ZINC000040802248	563148589	/nfs/dbraw/zinc/14/85/89/563148589.db2.gz	JOMPYPWCYXIBAI-MHZLTWQESA-N	-2	0	473.550	5.244	1	0		JKAFRL
CCCCc1nc2cc(S(=O)(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000040874280	563151976	/nfs/dbraw/zinc/15/19/76/563151976.db2.gz	WXEBUKFJCZGBIU-UHFFFAOYSA-N	-2	0	464.543	5.039	1	0		JKAFRL
CC(C)(C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(CO)CC[C@]32C)[C@@]1(C)CC(=O)[O-]	ZINC000045262049	563183368	/nfs/dbraw/zinc/18/33/68/563183368.db2.gz	OWZAHAAXTKEMHX-FYEZAOLUSA-N	-2	0	488.709	6.546	1	0		JKAFRL
O=C([O-])c1ccc(Oc2ncc(Cl)cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000053230552	563205309	/nfs/dbraw/zinc/20/53/09/563205309.db2.gz	MLYSUAYMCWSVRI-UHFFFAOYSA-N	-2	0	473.721	5.333	1	0		JKAFRL
O=C([O-])c1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000053314275	563205882	/nfs/dbraw/zinc/20/58/82/563205882.db2.gz	OIGUMNDUYFBXEM-UHFFFAOYSA-N	-2	0	472.733	5.938	1	0		JKAFRL
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC[C@H](COP(=O)([O-])[O-])OC(C)=O	ZINC000040165320	571759804	/nfs/dbraw/zinc/75/98/04/571759804.db2.gz	LTIFQHVEGFEXBJ-NTNVCBRRSA-N	-2	0	486.586	6.190	1	0	endogenous,in-man	JKAFRL
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000100782626	574418933	/nfs/dbraw/zinc/41/89/33/574418933.db2.gz	IBLPTYJTKWQCDX-NIQIIQTRSA-N	-2	0	472.622	5.408	1	0	endogenous,in-man	JKAFRL
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C[C@@H]3C	ZINC000036330352	581096960	/nfs/dbraw/zinc/09/69/60/581096960.db2.gz	DCVOTMAQSRGQLQ-XACSNFHJSA-N	-2	0	476.698	6.688	1	0		JKAFRL
O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2	ZINC000102194431	581101494	/nfs/dbraw/zinc/10/14/94/581101494.db2.gz	SKQQROOTXODLMB-JOCHJYFZSA-N	-2	0	485.627	5.409	1	0		JKAFRL