O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	ZINC000000001785	50/78/02/371507802	FTVWIRXFELQLPI-CYBMUJFWSA-N	-1	272.256	CF	2.51	1	Anodyne	mid	CFAAMM	O=C1C[C@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21	in-vitro biogenic
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	ZINC000000001785	50/77/98/371507798	FTVWIRXFELQLPI-CYBMUJFWSA-N	0	272.256	CF	2.51	0	Anodyne	ref	CFAARN	O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	in-vitro biogenic
O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21	ZINC000000004935	84/68/85/284846885	URFCJEUYXNAHFI-CYBMUJFWSA-N	-1	256.257	CF	2.804	1	Anodyne	mid	CFAAMM	O=C1C[C@H](c2ccccc2)Oc2cc([O-])cc(O)c21	in-man endogenous
O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21	ZINC000000004935	84/68/83/284846883	URFCJEUYXNAHFI-CYBMUJFWSA-N	0	256.257	CF	2.804	0	Anodyne	ref	CFAARN	O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21	in-man endogenous
COc1cc(-c2ccccn2)nc(/C=N/O)c1SC	ZINC000000005789	50/80/64/371508064	NQGMIPUYCWIEAW-OVCLIPMQSA-N	-1	275.333	CF	2.682	3	Mild	high	CFEAHM	COc1cc(-c2ccccn2)nc(/C=N/[O-])c1SC	in-vitro biogenic
COc1cc(-c2ccccn2)nc(/C=N/O)c1SC	ZINC000000005789	50/80/63/371508063	NQGMIPUYCWIEAW-OVCLIPMQSA-N	0	275.333	CF	2.682	0	Mild	ref	CFEARN	COc1cc(-c2ccccn2)nc(/C=N/O)c1SC	in-vitro biogenic
Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CC[C@@H]3O	ZINC000000015095	50/82/06/371508206	LIETVYHJBSLSSW-NSHDSACASA-N	-1	258.273	CF	2.569	3	Anodyne	high	CFABHM	Cc1cc(O)cc2cc3c(c([O-])c12)C(=O)CC[C@@H]3O	in-vitro biogenic
Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CC[C@@H]3O	ZINC000000015095	50/82/01/371508201	LIETVYHJBSLSSW-NSHDSACASA-N	0	258.273	CF	2.569	0	Anodyne	ref	CFABRN	Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CC[C@@H]3O	in-vitro biogenic
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	ZINC000000039288	51/42/02/371514202	ZTHLHHDJRXJGRX-UHFFFAOYSA-N	-1	284.267	CF	2.88	1	Clean	mid	CFCAMM	COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1O	in-vitro biogenic
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	ZINC000000039288	51/41/99/371514199	ZTHLHHDJRXJGRX-UHFFFAOYSA-N	0	284.267	CF	2.88	1	Clean	mid	CFCAMN	COc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1O	in-vitro biogenic
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	ZINC000000039288	51/41/93/371514193	ZTHLHHDJRXJGRX-UHFFFAOYSA-N	-1	284.267	CF	2.88	1	Clean	mid	CFCAMM	COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1O	in-vitro biogenic
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	ZINC000000039288	51/41/89/371514189	ZTHLHHDJRXJGRX-UHFFFAOYSA-N	0	284.267	CF	2.88	0	Clean	ref	CFCARN	COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	in-vitro biogenic
COc1c2occc2c(OC)c2c(=O)cc(C)oc12	ZINC000000056654	18/96/50/286189650	HSMPDPBYAYSOBC-UHFFFAOYSA-N	0	260.245	CF	2.865	0	Anodyne	ref	CFAARN	COc1c2occc2c(OC)c2c(=O)cc(C)oc12	world biogenic
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12	ZINC000000057658	52/04/05/371520405	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	-2	254.241	CF	2.871	3	Anodyne	high	CFAAHL	O=c1cc(-c2ccc([O-])cc2)oc2cc([O-])ccc12	biogenic in-vivo
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12	ZINC000000057658	52/04/00/371520400	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	0	254.241	CF	2.871	2	Anodyne	low	CFAALN	O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12	biogenic in-vivo
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12	ZINC000000057658	52/03/97/371520397	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	-1	254.241	CF	2.871	0	Anodyne	ref	CFAARM	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])ccc12	biogenic in-vivo
O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21	ZINC000000073693	83/66/84/284836684	URFCJEUYXNAHFI-ZDUSSCGKSA-N	-1	256.257	CF	2.804	1	Anodyne	mid	CFAAMM	O=C1C[C@@H](c2ccccc2)Oc2cc([O-])cc(O)c21	in-man endogenous
O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21	ZINC000000073693	83/66/83/284836683	URFCJEUYXNAHFI-ZDUSSCGKSA-N	0	256.257	CF	2.804	0	Anodyne	ref	CFAARN	O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21	in-man endogenous
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	ZINC000000120273	53/50/96/371535096	VCCRNZQBSJXYJD-UHFFFAOYSA-N	-1	270.24	CF	2.577	0	Anodyne	ref	CFAARM	O=C1C=C([O-])C=C2OC(c3ccccc3)C(=O)C(O)=C12	in-man endogenous
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	ZINC000000156701	54/46/72/371544672	FTVWIRXFELQLPI-ZDUSSCGKSA-N	-1	272.256	CF	2.51	1	Anodyne	mid	CFAAMM	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21	in-man metabolite
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	ZINC000000156701	54/46/59/371544659	FTVWIRXFELQLPI-ZDUSSCGKSA-N	0	272.256	CF	2.51	0	Anodyne	ref	CFAARN	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21	in-man metabolite
COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	ZINC000000338283	58/95/35/371589535	DJOJDHGQRNZXQQ-CQSZACIVSA-N	-1	286.283	CF	2.813	3	Anodyne	high	CFAAHM	COc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	biogenic in-vivo
COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	ZINC000000338283	58/95/31/371589531	DJOJDHGQRNZXQQ-CQSZACIVSA-N	0	286.283	CF	2.813	0	Anodyne	ref	CFAARN	COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	biogenic in-vivo
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O	ZINC000000338284	58/92/92/371589292	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	-1	286.283	CF	2.813	3	Anodyne	high	CFAAHM	COc1cc([O-])c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O	in-man endogenous
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O	ZINC000000338284	58/92/85/371589285	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	0	286.283	CF	2.813	0	Anodyne	ref	CFAARN	COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O	in-man endogenous
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21	ZINC000000519174	63/38/48/371633848	FURUXTVZLHCCNA-CQSZACIVSA-N	-1	256.257	CF	2.804	1	Anodyne	mid	CFAAMM	O=C1C[C@H](c2ccc(O)cc2)Oc2cc([O-])ccc21	in-man endogenous
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21	ZINC000000519174	63/38/42/371633842	FURUXTVZLHCCNA-CQSZACIVSA-N	-1	256.257	CF	2.804	0	Anodyne	ref	CFAARM	O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21	in-man endogenous
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1	ZINC000000519249	53/54/79/397535479	FXKCXGBBUBCRPU-RJZRQDKASA-N	-1	252.354	CF	2.985	0	Mild	ref	CFEARM	C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1	in-vitro biogenic
COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2	ZINC000000898299	18/96/29/286189629	XYPWCJWXFYYGPA-UHFFFAOYSA-N	0	258.273	CF	2.986	0	Anodyne	ref	CFAARN	COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2	in-vitro biogenic
O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	ZINC000000898768	65/42/02/371654202	MJBPUQUGJNAPAZ-CQSZACIVSA-N	-1	272.256	CF	2.51	1	Clean	mid	CFCAMM	O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc([O-])ccc21	in-vitro biogenic
O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	ZINC000000898768	65/41/89/371654189	MJBPUQUGJNAPAZ-CQSZACIVSA-N	0	272.256	CF	2.51	0	Clean	ref	CFCARN	O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	in-vitro biogenic
COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1	ZINC000000898788	65/50/57/371655057	MDMCODCJMHTFIZ-UHFFFAOYSA-N	0	272.3	CF	2.922	0	Anodyne	ref	CFAARN	COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1	in-man endogenous
COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	ZINC000000899093	65/50/79/371655079	XLTFNNCXVBYBSX-UHFFFAOYSA-N	0	284.267	CF	2.88	1	Anodyne	mid	CFAAMN	COc1c2oc(-c3ccccc3)cc(O)c-2c(O)cc1=O	biogenic in-vivo
COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	ZINC000000899093	65/50/76/371655076	XLTFNNCXVBYBSX-UHFFFAOYSA-N	-1	284.267	CF	2.88	0	Anodyne	ref	CFAARM	COc1c2oc(-c3ccccc3)cc(O)c-2c([O-])cc1=O	biogenic in-vivo
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4	ZINC000000899884	38/77/42/285387742	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	0	284.267	CF	2.731	0	Anodyne	ref	CFAARN	Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4	in-man endogenous
COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1	ZINC000000899922	65/47/17/371654717	XRVFNNUXNVWYTI-NSHDSACASA-N	0	272.3	CF	2.825	0	Anodyne	ref	CFAARN	COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1	in-vitro biogenic
COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O	ZINC000000900113	68/25/38/169682538	DSOITGJEUKHAJN-UHFFFAOYSA-N	0	261.321	CF	2.592	0	Anodyne	ref	CFAARN	COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O	in-vitro biogenic
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	ZINC000000985403	65/50/83/371655083	FURUXTVZLHCCNA-AWEZNQCLSA-N	-1	256.257	CF	2.804	1	Anodyne	mid	CFAAMM	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])ccc21	in-man endogenous
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	ZINC000000985403	65/50/81/371655081	FURUXTVZLHCCNA-AWEZNQCLSA-N	0	256.257	CF	2.804	0	Anodyne	ref	CFAARN	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	in-man endogenous
O=C(CCc1ccccc1)c1c(O)cc(O)cc1O	ZINC000001002882	65/66/41/371656641	QWQGMMRHTWIOGH-UHFFFAOYSA-N	-1	258.273	CF	2.619	3	Anodyne	high	CFAAHM	O=C(CCc1ccccc1)c1c(O)cc([O-])cc1O	in-vitro biogenic
O=C(CCc1ccccc1)c1c(O)cc(O)cc1O	ZINC000001002882	65/66/37/371656637	QWQGMMRHTWIOGH-UHFFFAOYSA-N	0	258.273	CF	2.619	0	Anodyne	ref	CFAARN	O=C(CCc1ccccc1)c1c(O)cc(O)cc1O	in-vitro biogenic
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1	ZINC000001529772	71/13/94/169711394	MXXWOMGUGJBKIW-YPCIICBESA-N	0	285.343	CF	2.997	0	Anodyne	ref	CFAARN	O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1	investigational endogenous
Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1	ZINC000001574902	68/28/60/371682860	YRZXKRQRZJMBFT-UHFFFAOYSA-N	0	262.261	CF	2.918	1	Clean	mid	CFCAMN	Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1	in-vitro biogenic
Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1	ZINC000001574902	68/28/57/371682857	YRZXKRQRZJMBFT-UHFFFAOYSA-N	-1	262.261	CF	2.918	0	Clean	ref	CFCARM	Cc1cc(O)c([O-])c(Oc2cc(C)cc(O)c2O)c1	in-vitro biogenic
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4	ZINC000001620280	38/77/49/285387749	HUKSJTUUSUGIDC-MEDUHNTESA-N	0	284.267	CF	2.731	0	Anodyne	ref	CFAARN	Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4	in-man endogenous
Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4	ZINC000001620281	68/86/03/371688603	HUKSJTUUSUGIDC-BDJLRTHQSA-N	0	284.267	CF	2.731	0	Anodyne	ref	CFAARN	Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4	in-man endogenous
Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4	ZINC000001620282	68/81/33/371688133	HUKSJTUUSUGIDC-BZNIZROVSA-N	0	284.267	CF	2.731	0	Anodyne	ref	CFAARN	Oc1ccc2c(c1)OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4	in-man endogenous
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)CC(=C)[C@@H]2C1	ZINC000001647044	66/79/66/290667966	OJYAVFSVHFLUKN-GUIRCDHDSA-N	-1	250.338	CF	2.761	0	Mild	ref	CFEBRM	C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)C[C@H](O)CC(=C)[C@@H]2C1	in-vitro biogenic
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1	ZINC000001647045	69/20/52/371692052	FXKCXGBBUBCRPU-UXOAXIEHSA-N	-1	252.354	CF	2.985	0	Mild	ref	CFEARM	C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1	in-vitro biogenic
C[C@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000001649222	69/25/73/371692573	VDUIGYAPSXCJFC-JTQLQIEISA-N	-1	292.331	CF	2.719	1	Anodyne	mid	CFAAMM	C[C@H]1CCCCCC(=O)c2c(O)cc([O-])cc2CC(=O)O1	in-vitro biogenic
C[C@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000001649222	69/25/68/371692568	VDUIGYAPSXCJFC-JTQLQIEISA-N	0	292.331	CF	2.719	0	Anodyne	ref	CFAARN	C[C@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	in-vitro biogenic
COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2	ZINC000001668225	36/54/99/277365499	JSJIIHRNDMLJGK-UHFFFAOYSA-N	0	258.273	CF	2.986	0	Anodyne	ref	CFAARN	COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2	in-man endogenous
CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2	ZINC000001714282	70/24/31/371702431	WHAAPCGHVWVUEX-GGWOSOGESA-N	0	273.332	CF	2.757	0	Anodyne	ref	CFAARN	CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2	in-man endogenous
O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1	ZINC000001714287	70/19/45/371701945	QHWOFMXDKFORMO-XVNBXDOJSA-N	0	287.359	CF	2.917	0	Anodyne	ref	CFAARN	O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1	in-man endogenous
Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2	ZINC000001730318	25/04/60/280250460	SLFZBNOERHGNMI-CYBMUJFWSA-N	-1	286.283	CF	2.818	3	Anodyne	high	CFAAHM	Cc1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2	biogenic in-vivo
Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2	ZINC000001730318	25/04/56/280250456	SLFZBNOERHGNMI-CYBMUJFWSA-N	0	286.283	CF	2.818	0	Anodyne	ref	CFAARN	Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2	biogenic in-vivo
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	ZINC000002146973	77/67/00/169776700	HMUJXQRRKBLVOO-AWEZNQCLSA-N	-1	286.283	CF	2.813	1	Anodyne	mid	CFAAMM	COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1	biogenic in-vivo
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	ZINC000002146973	77/66/97/169776697	HMUJXQRRKBLVOO-AWEZNQCLSA-N	0	286.283	CF	2.813	0	Anodyne	ref	CFAARN	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	biogenic in-vivo
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1	ZINC000002554893	73/68/66/371736866	XRVFNNUXNVWYTI-LLVKDONJSA-N	0	272.3	CF	2.825	0	Anodyne	ref	CFAARN	COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1	in-vitro biogenic
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	ZINC000003869608	82/09/17/371820917	DXDRHHKMWQZJHT-FPYGCLRLSA-N	-2	256.257	CF	2.7	3	Mild	high	CFEAHL	O=C(/C=C/c1ccc(O)cc1)c1ccc([O-])cc1[O-]	world endogenous
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	ZINC000003869608	82/09/10/371820910	DXDRHHKMWQZJHT-FPYGCLRLSA-N	0	256.257	CF	2.7	1	Mild	mid	CFEAMN	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	world endogenous
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	ZINC000003869608	82/09/03/371820903	DXDRHHKMWQZJHT-FPYGCLRLSA-N	-1	256.257	CF	2.7	0	Mild	ref	CFEARM	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1[O-]	world endogenous
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	ZINC000003871576	82/06/86/371820686	KZNIFHPLKGYRTM-UHFFFAOYSA-N	-2	270.24	CF	2.577	3	Anodyne	high	CFAAHL	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	world biogenic aggregator
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	ZINC000003871576	82/06/80/371820680	KZNIFHPLKGYRTM-UHFFFAOYSA-N	0	270.24	CF	2.577	2	Anodyne	low	CFAALN	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	world biogenic aggregator
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	ZINC000003871576	82/06/72/371820672	KZNIFHPLKGYRTM-UHFFFAOYSA-N	0	270.24	CF	2.577	2	Anodyne	low	CFAALN	O=c1cc(O)cc2oc(-c3ccc(O)cc3)cc(O)c1-2	world biogenic aggregator
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	ZINC000003871576	82/06/56/371820656	KZNIFHPLKGYRTM-UHFFFAOYSA-N	-1	270.24	CF	2.577	0	Anodyne	ref	CFAARM	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	world biogenic aggregator
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12	ZINC000003871633	82/07/78/371820778	FXNFHKRTJBSTCS-UHFFFAOYSA-N	-2	270.24	CF	2.577	3	Clean	high	CFCAHL	O=c1cc(-c2ccccc2)oc2cc([O-])c(O)c([O-])c12	aggregator biogenic in-vivo
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12	ZINC000003871633	82/07/71/371820771	FXNFHKRTJBSTCS-UHFFFAOYSA-N	0	270.24	CF	2.577	2	Clean	low	CFCALN	O=c1c(O)c(O)cc2oc(-c3ccccc3)cc(O)c1-2	aggregator biogenic in-vivo
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12	ZINC000003871633	82/07/66/371820766	FXNFHKRTJBSTCS-UHFFFAOYSA-N	0	270.24	CF	2.577	2	Clean	low	CFCALN	O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12	aggregator biogenic in-vivo
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12	ZINC000003871633	82/07/56/371820756	FXNFHKRTJBSTCS-UHFFFAOYSA-N	-1	270.24	CF	2.577	0	Clean	ref	CFCARM	O=c1cc(-c2ccccc2)oc2cc([O-])c(O)c(O)c12	aggregator biogenic in-vivo
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	ZINC000003872070	82/07/49/371820749	RTIXKCRFFJGDFG-UHFFFAOYSA-N	-2	254.241	CF	2.871	3	Anodyne	high	CFAAHL	O=c1cc(-c2ccccc2)oc2cc([O-])cc([O-])c12	in-man endogenous
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	ZINC000003872070	82/07/44/371820744	RTIXKCRFFJGDFG-UHFFFAOYSA-N	0	254.241	CF	2.871	2	Anodyne	low	CFAALN	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	in-man endogenous
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	ZINC000003872070	82/07/37/371820737	RTIXKCRFFJGDFG-UHFFFAOYSA-N	0	254.241	CF	2.871	2	Anodyne	low	CFAALN	O=c1cc(O)cc2oc(-c3ccccc3)cc(O)c1-2	in-man endogenous
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	ZINC000003872070	82/07/29/371820729	RTIXKCRFFJGDFG-UHFFFAOYSA-N	-1	254.241	CF	2.871	0	Anodyne	ref	CFAARM	O=c1cc(-c2ccccc2)oc2cc([O-])cc(O)c12	in-man endogenous
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1	ZINC000004082188	53/09/87/184530987	FXKCXGBBUBCRPU-QHSBEEBCSA-N	-1	252.354	CF	2.985	0	Mild	ref	CFEARM	C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1	in-vitro biogenic
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	ZINC000004098238	83/21/83/371832183	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	-1	272.256	CF	2.51	1	Clean	mid	CFCAMM	O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc([O-])ccc21	in-vitro biogenic
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	ZINC000004098238	83/21/59/371832159	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	0	272.256	CF	2.51	0	Clean	ref	CFCARN	O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21	in-vitro biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2C1	ZINC000004104785	76/25/04/277762504	FXKCXGBBUBCRPU-GBOPCIDUSA-N	-1	252.354	CF	2.985	0	Mild	ref	CFEARM	C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2C1	in-vitro biogenic
C[C@@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000005045477	87/76/70/371877670	VDUIGYAPSXCJFC-SNVBAGLBSA-N	-1	292.331	CF	2.719	1	Anodyne	mid	CFAAMM	C[C@@H]1CCCCCC(=O)c2c(O)cc([O-])cc2CC(=O)O1	in-vitro biogenic
C[C@@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000005045477	87/76/59/371877659	VDUIGYAPSXCJFC-SNVBAGLBSA-N	0	292.331	CF	2.719	0	Anodyne	ref	CFAARN	C[C@@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1	in-vitro biogenic
O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O	ZINC000005117508	81/44/95/304814495	QIJIOTTYIGBOQA-UHFFFAOYSA-N	0	253.257	CF	2.606	2	Anodyne	low	CFAALN	O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O	in-vitro biogenic
O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O	ZINC000005117508	81/44/92/304814492	QIJIOTTYIGBOQA-UHFFFAOYSA-N	-1	253.257	CF	2.606	0	Anodyne	ref	CFAARM	O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1[O-]	in-vitro biogenic
COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C	ZINC000005158136	07/15/91/170071591	PBAZKMWQUBDDLZ-UHFFFAOYSA-N	0	258.273	CF	2.794	0	Reactive	ref	CFGARN	COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C	in-vitro biogenic
C=C(C)[C@H]1O[C@@H]1c1c(OC)ccc2ccc(=O)oc12	ZINC000005158373	07/21/03/170072103	YTDNHMHONBWCBV-UKRRQHHQSA-N	0	258.273	CF	2.818	0	Mild	ref	CFEARN	C=C(C)[C@H]1O[C@@H]1c1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	ZINC000005202283	25/02/24/280250224	SLFZBNOERHGNMI-ZDUSSCGKSA-N	-1	286.283	CF	2.818	3	Anodyne	high	CFAAHM	Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	biogenic in-vivo
Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	ZINC000005202283	25/02/17/280250217	SLFZBNOERHGNMI-ZDUSSCGKSA-N	0	286.283	CF	2.818	0	Anodyne	ref	CFAARN	Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	biogenic in-vivo
C=C(C(=O)O)[C@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)[C@H]2C1	ZINC000005539929	46/13/87/393461387	OJYAVFSVHFLUKN-XPCVCDNBSA-N	-1	250.338	CF	2.761	0	Mild	ref	CFEBRM	C=C(C(=O)[O-])[C@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)[C@H]2C1	in-vitro biogenic
C=C1C[C@H](O)C[C@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12	ZINC000005539930	46/12/83/393461283	OJYAVFSVHFLUKN-COMQUAJESA-N	-1	250.338	CF	2.761	0	Mild	ref	CFEBRM	C=C1C[C@H](O)C[C@]2(C)CC[C@@H](C(=C)C(=O)[O-])C[C@H]12	in-vitro biogenic
COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2	ZINC000005762051	18/87/30/286188730	QZUNAFWZEXJWGD-UHFFFAOYSA-N	0	288.299	CF	2.994	0	Anodyne	ref	CFAARN	COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2	in-vitro biogenic
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1	ZINC000005765088	38/59/25/277385925	LCSDQFNUYFTXMT-UHFFFAOYSA-N	-1	272.256	CF	2.674	1	Bother	mid	CFBAMM	COc1cc(O)c2c(=O)oc3cc([O-])cc(C)c3c2c1	in-vitro biogenic
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1	ZINC000005765088	38/59/24/277385924	LCSDQFNUYFTXMT-UHFFFAOYSA-N	0	272.256	CF	2.674	0	Bother	ref	CFBARN	COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1	in-vitro biogenic
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@H]2C1	ZINC000005912487	46/26/94/393462694	FXKCXGBBUBCRPU-PAPYEOQZSA-N	-1	252.354	CF	2.985	0	Mild	ref	CFEARM	C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@H]2C1	in-vitro biogenic
O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12	ZINC000005934539	15/80/42/170158042	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	-2	270.24	CF	2.577	3	Clean	high	CFCAHL	O=c1cc(-c2ccccc2)oc2c(O)c([O-])cc([O-])c12	in-vitro biogenic
O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12	ZINC000005934539	15/80/40/170158040	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	0	270.24	CF	2.577	2	Clean	low	CFCALN	O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12	in-vitro biogenic
O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12	ZINC000005934539	15/80/38/170158038	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	-1	270.24	CF	2.577	0	Clean	ref	CFCARM	O=c1cc(-c2ccccc2)oc2c(O)c([O-])cc(O)c12	in-vitro biogenic
CN1C(=O)c2ccccc2NC(=O)/C1=C\c1ccccc1	ZINC000005965922	88/69/96/371886996	FYVKHLSOIIPVEH-RVDMUPIBSA-N	0	278.311	CF	2.752	0	Anodyne	ref	CFAARN	CN1C(=O)c2ccccc2NC(=O)/C1=C\c1ccccc1	in-vitro biogenic
COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O	ZINC000005998558	16/65/67/170166567	LKOJGSWUMISDOF-UHFFFAOYSA-N	0	284.267	CF	2.88	1	Anodyne	mid	CFAAMN	COc1c(O)c2c(O)cc(-c3ccccc3)oc-2cc1=O	in-vitro biogenic
COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O	ZINC000005998558	16/65/66/170166566	LKOJGSWUMISDOF-UHFFFAOYSA-N	-1	284.267	CF	2.88	0	Anodyne	ref	CFAARM	COc1c([O-])c2c(O)cc(-c3ccccc3)oc-2cc1=O	in-vitro biogenic
COc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2	ZINC000005998641	79/09/93/277790993	QUAPPCXFYKSDSV-LBPRGKRZSA-N	-1	286.283	CF	2.813	3	Anodyne	high	CFAAHM	COc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2	in-man endogenous
COc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2	ZINC000005998641	79/09/91/277790991	QUAPPCXFYKSDSV-LBPRGKRZSA-N	0	286.283	CF	2.813	0	Anodyne	ref	CFAARN	COc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2	in-man endogenous