COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	ZINC000000001758	53/03/41/425530341	HPNSFSBZBAHARI-RUDMXATFSA-N	-1	320.341	DF	2.733	0	Anodyne	ref	DFAARM	COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2	fda biogenic
COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	ZINC000000899370	57/31/80/425573180	FTODBIPDTXRIGS-CYBMUJFWSA-N	-1	302.282	DF	2.519	1	Anodyne	mid	DFAAMM	COc1cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1O	in-vitro biogenic
COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	ZINC000000899370	57/31/68/425573168	FTODBIPDTXRIGS-CYBMUJFWSA-N	0	302.282	DF	2.519	0	Anodyne	ref	DFAARN	COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	in-vitro biogenic
COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	ZINC000000899915	57/29/94/425572994	OBBCRPUNCUPUOS-UHFFFAOYSA-N	-2	300.266	DF	2.585	3	Anodyne	high	DFAAHL	COc1c([O-])c2c(O)c(-c3ccc([O-])cc3)coc-2cc1=O	in-man endogenous
COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	ZINC000000899915	57/29/92/425572992	OBBCRPUNCUPUOS-UHFFFAOYSA-N	0	300.266	DF	2.585	1	Anodyne	mid	DFAAMN	COc1c(O)c2c(O)c(-c3ccc(O)cc3)coc-2cc1=O	in-man endogenous
COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	ZINC000000899915	57/29/72/425572972	OBBCRPUNCUPUOS-UHFFFAOYSA-N	-1	300.266	DF	2.585	0	Anodyne	ref	DFAARM	COc1c([O-])c2c(O)c(-c3ccc(O)cc3)coc-2cc1=O	in-man endogenous
COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O	ZINC000001081534	57/55/37/425575537	DSAJORLEPQBKDA-CQSZACIVSA-N	-1	302.282	DF	2.519	3	Clean	high	DFCAHM	COc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O	in-vitro biogenic
COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O	ZINC000001081534	57/55/25/425575525	DSAJORLEPQBKDA-CQSZACIVSA-N	0	302.282	DF	2.519	0	Clean	ref	DFCARN	COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O	in-vitro biogenic
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O	ZINC000001081535	84/58/30/180845830	DSAJORLEPQBKDA-AWEZNQCLSA-N	-1	302.282	DF	2.519	3	Clean	high	DFCAHM	COc1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O	in-vitro biogenic
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O	ZINC000001081535	84/58/28/180845828	DSAJORLEPQBKDA-AWEZNQCLSA-N	0	302.282	DF	2.519	0	Clean	ref	DFCARN	COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O	in-vitro biogenic
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC	ZINC000001081537	57/58/86/425575886	ZIIAJIWLQUVGHB-UHFFFAOYSA-N	-1	314.293	DF	2.888	3	Anodyne	high	DFAAHM	COc1cc2oc(-c3ccc(O)cc3)cc([O-])c-2c(=O)c1OC	biogenic in-vivo
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC	ZINC000001081537	57/58/83/425575883	ZIIAJIWLQUVGHB-UHFFFAOYSA-N	-1	314.293	DF	2.888	1	Anodyne	mid	DFAAMM	COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c([O-])c1OC	biogenic in-vivo
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC	ZINC000001081537	57/58/76/425575876	ZIIAJIWLQUVGHB-UHFFFAOYSA-N	0	314.293	DF	2.888	0	Anodyne	ref	DFAARN	COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC	biogenic in-vivo
COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	ZINC000004098322	07/25/04/181072504	FTODBIPDTXRIGS-ZDUSSCGKSA-N	-1	302.282	DF	2.519	1	Anodyne	mid	DFAAMM	COc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1O	biogenic in-vivo
COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	ZINC000004098322	07/25/01/181072501	FTODBIPDTXRIGS-ZDUSSCGKSA-N	0	302.282	DF	2.519	0	Anodyne	ref	DFAARN	COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	biogenic in-vivo
COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	ZINC000005732241	27/84/66/181278466	IHFBPDAQLQOCBX-UHFFFAOYSA-N	0	300.266	DF	2.585	1	Anodyne	mid	DFAAMN	COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2cc1=O	in-vitro biogenic
COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	ZINC000005732241	27/84/64/181278464	IHFBPDAQLQOCBX-UHFFFAOYSA-N	-1	300.266	DF	2.585	0	Anodyne	ref	DFAARM	COc1c([O-])c2c(O)cc(-c3ccc(O)cc3)oc-2cc1=O	in-vitro biogenic
COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	ZINC000005732268	62/56/97/425625697	VJJZJBUCDWKPLC-UHFFFAOYSA-N	-3	300.266	DF	2.585	3	Anodyne	high	DFAAHL	COc1c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c2c1=O	biogenic in-vivo
COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	ZINC000005732268	62/56/93/425625693	VJJZJBUCDWKPLC-UHFFFAOYSA-N	-2	300.266	DF	2.585	3	Anodyne	high	DFAAHL	COc1c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c2c1=O	biogenic in-vivo
COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	ZINC000005732268	62/56/89/425625689	VJJZJBUCDWKPLC-UHFFFAOYSA-N	0	300.266	DF	2.585	2	Anodyne	low	DFAALN	COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	biogenic in-vivo
COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	ZINC000005732268	62/56/82/425625682	VJJZJBUCDWKPLC-UHFFFAOYSA-N	-1	300.266	DF	2.585	0	Anodyne	ref	DFAARM	COc1c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c2c1=O	biogenic in-vivo
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	ZINC000005732364	27/84/79/181278479	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	-2	314.293	DF	2.888	3	Anodyne	high	DFAAHL	COc1cc2oc(-c3ccc([O-])cc3)c(OC)c([O-])c-2c(=O)c1	in-vitro biogenic
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	ZINC000005732364	27/84/77/181278477	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	-2	314.293	DF	2.888	3	Anodyne	high	DFAAHL	COc1cc([O-])c2c(=O)c(OC)c(-c3ccc([O-])cc3)oc2c1	in-vitro biogenic
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	ZINC000005732364	27/84/75/181278475	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	-2	314.293	DF	2.888	2	Anodyne	low	DFAALL	COc1cc2oc(-c3ccc(O)cc3)c(OC)c(O)c-2c(=O)c1	in-vitro biogenic
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	ZINC000005732364	27/84/74/181278474	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	-2	314.293	DF	2.888	1	Anodyne	mid	DFAAML	COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	in-vitro biogenic
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	ZINC000005732364	27/84/71/181278471	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	0	314.293	DF	2.888	1	Anodyne	mid	DFAAMN	COc1cc([O-])c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	in-vitro biogenic
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1	ZINC000005732364	27/84/70/181278470	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	0	314.293	DF	2.888	0	Anodyne	ref	DFAARN	COc1cc2oc(-c3ccc(O)cc3)c(OC)c([O-])c-2c(=O)c1	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	ZINC000005733553	27/85/38/181278538	GPQLHGCIAUEJQK-UHFFFAOYSA-N	-2	314.293	DF	2.888	3	Anodyne	high	DFAAHL	COc1ccc(-c2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)cc1	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	ZINC000005733553	27/85/36/181278536	GPQLHGCIAUEJQK-UHFFFAOYSA-N	0	314.293	DF	2.888	1	Anodyne	mid	DFAAMN	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	ZINC000005733553	27/85/34/181278534	GPQLHGCIAUEJQK-UHFFFAOYSA-N	-2	314.293	DF	2.888	0	Anodyne	ref	DFAARL	COc1ccc(-c2cc(=O)c3c(O)c(OC)c([O-])cc3o2)cc1	in-vitro biogenic
COC(C)(C)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12	ZINC000005962401	30/13/97/181301397	ICVVBGAHOQMQEJ-LBPRGKRZSA-N	0	318.325	DF	2.704	0	Anodyne	ref	DFAARN	COC(C)(C)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12	in-vitro biogenic
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1	ZINC000006411540	33/87/36/181338736	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	-2	300.266	DF	2.585	3	Anodyne	high	DFAAHL	COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)cc1	in-man endogenous
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1	ZINC000006411540	33/87/33/181338733	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	0	300.266	DF	2.585	2	Anodyne	low	DFAALN	COc1ccc(-c2oc3cc(O)cc(=O)c-3c(O)c2O)cc1	in-man endogenous
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1	ZINC000006411540	33/87/31/181338731	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	0	300.266	DF	2.585	2	Anodyne	low	DFAALN	COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1	in-man endogenous
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1	ZINC000006411540	33/87/28/181338728	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	-1	300.266	DF	2.585	0	Anodyne	ref	DFAARM	COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc1	in-man endogenous
COc1ccc(C[C@@H]2COc3cc(O)cc(O)c3C2=O)cc1	ZINC000013327495	75/41/73/425754173	IERGURVELWCYAW-LLVKDONJSA-N	-1	300.31	DF	2.54	1	Anodyne	mid	DFAAMM	COc1ccc(C[C@@H]2COc3cc([O-])cc(O)c3C2=O)cc1	in-vitro biogenic
COc1ccc(C[C@@H]2COc3cc(O)cc(O)c3C2=O)cc1	ZINC000013327495	75/41/71/425754171	IERGURVELWCYAW-LLVKDONJSA-N	0	300.31	DF	2.54	0	Anodyne	ref	DFAARN	COc1ccc(C[C@@H]2COc3cc(O)cc(O)c3C2=O)cc1	in-vitro biogenic
COc1ccc(C[C@H]2COc3cc(O)cc(O)c3C2=O)cc1	ZINC000013327497	75/32/10/425753210	IERGURVELWCYAW-NSHDSACASA-N	-1	300.31	DF	2.54	1	Anodyne	mid	DFAAMM	COc1ccc(C[C@H]2COc3cc([O-])cc(O)c3C2=O)cc1	in-vitro biogenic
COc1ccc(C[C@H]2COc3cc(O)cc(O)c3C2=O)cc1	ZINC000013327497	75/32/05/425753205	IERGURVELWCYAW-NSHDSACASA-N	0	300.31	DF	2.54	0	Anodyne	ref	DFAARN	COc1ccc(C[C@H]2COc3cc(O)cc(O)c3C2=O)cc1	in-vitro biogenic
CCOC(C)(C)[C@H](O)Cc1c(OC)ccc2ccc(=O)oc12	ZINC000013334707	75/28/31/425752831	ZEJUDJOXRYEYKX-CQSZACIVSA-N	0	306.358	DF	2.52	0	Anodyne	ref	DFAARN	CCOC(C)(C)[C@H](O)Cc1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
CCOC(C)(C)[C@@H](O)Cc1c(OC)ccc2ccc(=O)oc12	ZINC000013334708	84/50/92/181845092	ZEJUDJOXRYEYKX-AWEZNQCLSA-N	0	306.358	DF	2.52	0	Anodyne	ref	DFAARN	CCOC(C)(C)[C@@H](O)Cc1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
Oc1ccc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)cc2)cc1	ZINC000013378188	75/34/75/425753475	GZVIQGVWSNEONZ-RTBURBONSA-N	0	316.397	DF	2.775	0	Anodyne	ref	DFAARN	Oc1ccc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)cc2)cc1	in-vitro biogenic
Oc1ccc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)cc2)cc1	ZINC000013378189	84/71/38/181847138	GZVIQGVWSNEONZ-OALUTQOASA-N	0	316.397	DF	2.775	0	Anodyne	ref	DFAARN	Oc1ccc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)cc2)cc1	in-vitro biogenic
Oc1ccc(CC[C@H](O)C[C@H](O)CCc2ccc(O)cc2)cc1	ZINC000013378190	84/74/64/181847464	GZVIQGVWSNEONZ-KDURUIRLSA-N	0	316.397	DF	2.775	0	Anodyne	ref	DFAARN	Oc1ccc(CC[C@H](O)C[C@H](O)CCc2ccc(O)cc2)cc1	in-vitro biogenic
O=C(CCc1ccc(O)cc1)C[C@@H](O)CCc1ccc(O)cc1	ZINC000013378196	75/39/56/425753956	ZBFSUZGUYFFWGY-SFHVURJKSA-N	0	314.381	DF	2.983	0	Anodyne	ref	DFAARN	O=C(CCc1ccc(O)cc1)C[C@@H](O)CCc1ccc(O)cc1	in-vitro biogenic
O=C(CCc1ccc(O)cc1)C[C@H](O)CCc1ccc(O)cc1	ZINC000013378197	84/71/28/181847128	ZBFSUZGUYFFWGY-GOSISDBHSA-N	0	314.381	DF	2.983	0	Anodyne	ref	DFAARN	O=C(CCc1ccc(O)cc1)C[C@H](O)CCc1ccc(O)cc1	in-vitro biogenic
Cc1ccc([C@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1	ZINC000013660176	75/81/64/425758164	OLARKEMZPWGFJU-SFHVURJKSA-N	0	320.385	DF	2.981	0	Anodyne	ref	DFAARN	Cc1ccc([C@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1	in-man endogenous
Cc1ccc([C@@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1	ZINC000013660178	87/49/66/181874966	OLARKEMZPWGFJU-GOSISDBHSA-N	0	320.385	DF	2.981	0	Anodyne	ref	DFAARN	Cc1ccc([C@@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1	in-man endogenous
COc1ccc2ccc(=O)oc2c1[C@@H](OC(C)=O)C(=O)C(C)C	ZINC000014500124	95/59/08/181955908	VLHOVPZUSXEINR-QGZVFWFLSA-N	0	318.325	DF	2.631	0	Anodyne	ref	DFAARN	COc1ccc2ccc(=O)oc2c1[C@@H](OC(C)=O)C(=O)C(C)C	in-vitro biogenic
COc1ccc2ccc(=O)oc2c1[C@H](OC(C)=O)C(=O)C(C)C	ZINC000014500127	77/31/74/425773174	VLHOVPZUSXEINR-KRWDZBQOSA-N	0	318.325	DF	2.631	0	Anodyne	ref	DFAARN	COc1ccc2ccc(=O)oc2c1[C@H](OC(C)=O)C(=O)C(C)C	in-vitro biogenic
COc1ccc(C(=O)O[C@H](c2ccc(OC)cc2)[C@@H](C)O)cc1	ZINC000014504521	77/23/66/425772366	PCUOEOPTDCUNQQ-PXAZEXFGSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@H](c2ccc(OC)cc2)[C@@H](C)O)cc1	in-man endogenous
COc1ccc(C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H](C)O)cc1	ZINC000014504524	95/59/13/181955913	PCUOEOPTDCUNQQ-SJKOYZFVSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H](C)O)cc1	in-man endogenous
COc1ccc(C(=O)O[C@H](c2ccc(OC)cc2)[C@H](C)O)cc1	ZINC000014504527	77/21/26/425772126	PCUOEOPTDCUNQQ-SJCJKPOMSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@H](c2ccc(OC)cc2)[C@H](C)O)cc1	in-man endogenous
COc1ccc(C(=O)O[C@@H](c2ccc(OC)cc2)[C@H](C)O)cc1	ZINC000014504530	77/31/65/425773165	PCUOEOPTDCUNQQ-YVEFUNNKSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@@H](c2ccc(OC)cc2)[C@H](C)O)cc1	in-man endogenous
COc1ccc(C(=O)O[C@H](C)[C@H](O)c2ccc(OC)cc2)cc1	ZINC000014504544	77/31/10/425773110	MHJLKHNHGMUAPQ-PXAZEXFGSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@H](C)[C@H](O)c2ccc(OC)cc2)cc1	in-man endogenous
COc1ccc(C(=O)O[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1	ZINC000014504547	77/23/94/425772394	MHJLKHNHGMUAPQ-SJKOYZFVSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1	in-man endogenous
COc1ccc(C(=O)O[C@@H](C)[C@H](O)c2ccc(OC)cc2)cc1	ZINC000014504550	77/29/57/425772957	MHJLKHNHGMUAPQ-SJCJKPOMSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@@H](C)[C@H](O)c2ccc(OC)cc2)cc1	in-man endogenous
COc1ccc(C(=O)O[C@@H](C)[C@@H](O)c2ccc(OC)cc2)cc1	ZINC000014504553	95/57/11/181955711	MHJLKHNHGMUAPQ-YVEFUNNKSA-N	0	316.353	DF	2.983	0	Anodyne	ref	DFAARN	COc1ccc(C(=O)O[C@@H](C)[C@@H](O)c2ccc(OC)cc2)cc1	in-man endogenous
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O	ZINC000014612871	96/22/83/181962283	MYRPIYZIAHOECW-SAIXKJTDSA-N	0	323.396	DF	2.607	0	Mild	ref	DFEARN	C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O	in-vitro biogenic
COc1ccc(C2=CC(=O)O[C@@H]2Cc2ccc(O)cc2)c(O)c1	ZINC000014683184	23/36/58/257233658	KGPYRSBJENOECL-QGZVFWFLSA-N	0	312.321	DF	2.658	1	Anodyne	mid	DFABMN	COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1	in-vitro biogenic
COc1ccc(C2=CC(=O)O[C@@H]2Cc2ccc(O)cc2)c(O)c1	ZINC000014683184	23/36/56/257233656	KGPYRSBJENOECL-QGZVFWFLSA-N	0	312.321	DF	2.658	0	Anodyne	ref	DFABRN	COc1ccc(C2=CC(=O)O[C@@H]2Cc2ccc(O)cc2)c(O)c1	in-vitro biogenic
COc1ccc(C2=CC(=O)O[C@H]2Cc2ccc(O)cc2)c(O)c1	ZINC000014683185	23/36/29/257233629	KGPYRSBJENOECL-KRWDZBQOSA-N	0	312.321	DF	2.658	1	Anodyne	mid	DFABMN	COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1	in-vitro biogenic
COc1ccc(C2=CC(=O)O[C@H]2Cc2ccc(O)cc2)c(O)c1	ZINC000014683185	23/36/28/257233628	KGPYRSBJENOECL-KRWDZBQOSA-N	0	312.321	DF	2.658	0	Anodyne	ref	DFABRN	COc1ccc(C2=CC(=O)O[C@H]2Cc2ccc(O)cc2)c(O)c1	in-vitro biogenic
COc1cc(O)c2c(c1O)O[C@@H](c1ccccc1O)CC2=O	ZINC000014728117	77/40/20/425774020	NJUWLUPGDQOJCR-GFCCVEGCSA-N	0	302.282	DF	2.519	0	Anodyne	ref	DFAARN	COc1cc(O)c2c(c1O)O[C@@H](c1ccccc1O)CC2=O	in-vitro biogenic
COc1c(O)cc2oc(-c3ccccc3)c(OC)c(=O)c2c1O	ZINC000014757287	77/43/62/425774362	RVOWLPGDGHUGHV-UHFFFAOYSA-N	-2	314.293	DF	2.888	3	Anodyne	high	DFAAHL	COc1c(-c2ccccc2)oc2cc(=O)c(OC)c([O-])c-2c1[O-]	 
COc1c(O)cc2oc(-c3ccccc3)c(OC)c(=O)c2c1O	ZINC000014757287	77/43/58/425774358	RVOWLPGDGHUGHV-UHFFFAOYSA-N	0	314.293	DF	2.888	2	Anodyne	low	DFAALN	COc1c(-c2ccccc2)oc2cc(=O)c(OC)c(O)c-2c1O	 
COc1c(O)cc2oc(-c3ccccc3)c(OC)c(=O)c2c1O	ZINC000014757287	77/43/54/425774354	RVOWLPGDGHUGHV-UHFFFAOYSA-N	-2	314.293	DF	2.888	0	Anodyne	ref	DFAARL	COc1c(-c2ccccc2)oc2cc(=O)c(OC)c([O-])c-2c1O	 
COc1c(-c2ccccc2)oc2c(OC)c(O)cc(O)c2c1=O	ZINC000014757320	77/44/56/425774456	OWQLBLNRUZULFV-UHFFFAOYSA-N	-2	314.293	DF	2.888	3	Anodyne	high	DFAAHL	COc1c(-c2ccccc2)oc2c(OC)c([O-])cc([O-])c2c1=O	in-man endogenous
COc1c(-c2ccccc2)oc2c(OC)c(O)cc(O)c2c1=O	ZINC000014757320	77/44/53/425774453	OWQLBLNRUZULFV-UHFFFAOYSA-N	0	314.293	DF	2.888	1	Anodyne	mid	DFAAMN	COc1c(-c2ccccc2)oc2c(OC)c(O)cc(O)c2c1=O	in-man endogenous
COc1c(-c2ccccc2)oc2c(OC)c(O)cc(O)c2c1=O	ZINC000014757320	77/44/48/425774448	OWQLBLNRUZULFV-UHFFFAOYSA-N	-2	314.293	DF	2.888	0	Anodyne	ref	DFAARL	COc1c(-c2ccccc2)oc2c(OC)c([O-])cc(O)c2c1=O	in-man endogenous
COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1OC	ZINC000014758732	36/35/66/286363566	NQRBAPDEZYMKFL-NSHDSACASA-N	0	302.326	DF	2.834	0	Anodyne	ref	DFAARN	COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1OC	in-man endogenous
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1OC	ZINC000014758734	43/01/76/277430176	NQRBAPDEZYMKFL-LLVKDONJSA-N	0	302.326	DF	2.834	0	Anodyne	ref	DFAARN	COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1OC	in-man endogenous
COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12	ZINC000014758993	77/43/95/425774395	TUTSVLUUGMNALO-UHFFFAOYSA-N	-2	300.266	DF	2.585	3	Anodyne	high	DFAAHL	COc1cc([O-])cc2occ(-c3ccc(O)cc3[O-])c(=O)c12	in-man endogenous
COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12	ZINC000014758993	77/43/92/425774392	TUTSVLUUGMNALO-UHFFFAOYSA-N	0	300.266	DF	2.585	2	Anodyne	low	DFAALN	COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12	in-man endogenous
COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12	ZINC000014758993	77/43/89/425774389	TUTSVLUUGMNALO-UHFFFAOYSA-N	-2	300.266	DF	2.585	0	Anodyne	ref	DFAARL	COc1cc([O-])cc2occ(-c3ccc(O)cc3O)c(=O)c12	in-man endogenous
COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O	ZINC000014759160	77/51/44/425775144	BYNYZQQDQIQLSO-UHFFFAOYSA-N	0	314.293	DF	2.888	1	Anodyne	mid	DFABMN	COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O	in-vitro biogenic
COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O	ZINC000014759160	77/51/42/425775142	BYNYZQQDQIQLSO-UHFFFAOYSA-N	-1	314.293	DF	2.888	0	Anodyne	ref	DFABRM	COc1cc2c(=O)c(-c3ccc(OC)c(O)c3)coc2cc1[O-]	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1	ZINC000014813963	77/46/96/425774696	XVMMEYCPXZYLAI-UHFFFAOYSA-N	-2	300.266	DF	2.585	3	Clean	high	DFCAHL	COc1ccc(-c2cc(=O)c3c([O-])c(O)c([O-])cc3o2)cc1	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1	ZINC000014813963	77/46/92/425774692	XVMMEYCPXZYLAI-UHFFFAOYSA-N	0	300.266	DF	2.585	2	Clean	low	DFCALN	COc1ccc(-c2cc(O)c3c(=O)c(O)c(O)cc-3o2)cc1	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1	ZINC000014813963	77/46/90/425774690	XVMMEYCPXZYLAI-UHFFFAOYSA-N	-2	300.266	DF	2.585	2	Clean	low	DFCALL	COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1	in-vitro biogenic
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1	ZINC000014813963	77/46/87/425774687	XVMMEYCPXZYLAI-UHFFFAOYSA-N	0	300.266	DF	2.585	0	Clean	ref	DFCARN	COc1ccc(-c2cc(=O)c3c(O)c(O)c([O-])cc3o2)cc1	in-vitro biogenic
Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C	ZINC000031157673	60/72/26/182607226	CTJPDNXMUMTMJX-UHFFFAOYSA-N	-1	302.326	DF	2.838	1	Anodyne	mid	DFAAMM	Cc1cc(O)c(Cc2c([O-])cc(C)c(C=O)c2O)c(O)c1C	in-vitro biogenic
Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C	ZINC000031157673	60/72/25/182607225	CTJPDNXMUMTMJX-UHFFFAOYSA-N	-2	302.326	DF	2.838	0	Anodyne	ref	DFAARL	Cc1cc(O)c(Cc2c([O-])cc(C)c(C=O)c2[O-])c(O)c1C	in-vitro biogenic
C[C@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	ZINC000031158803	16/36/16/291163616	FDVOVSCQDWKKHH-NIRWDTKCSA-N	0	310.349	DF	2.634	0	Anodyne	ref	DFABRN	C[C@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	in-vitro biogenic
C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	ZINC000031158807	01/49/62/279014962	FDVOVSCQDWKKHH-QKYSMQOASA-N	0	310.349	DF	2.634	0	Anodyne	ref	DFAARN	C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	in-vitro biogenic
C[C@H]1Cc2ccc3c(c2[C@@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	ZINC000031158811	02/62/57/280026257	FDVOVSCQDWKKHH-WMLWOHAOSA-N	0	310.349	DF	2.634	0	Anodyne	ref	DFABRN	C[C@H]1Cc2ccc3c(c2[C@@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	in-vitro biogenic
C[C@@H]1Cc2ccc3c(c2[C@@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	ZINC000031158814	80/67/96/288806796	FDVOVSCQDWKKHH-XQMFHTHTSA-N	0	310.349	DF	2.634	0	Anodyne	ref	DFAARN	C[C@@H]1Cc2ccc3c(c2[C@@H](O)C1)C(=O)c1cccc(O)c1[C@@H]3O	in-vitro biogenic
CC(C)/C=C1\NC(=O)[C@@H](C(C)C)n2c1nc1ccccc1c2=O	ZINC000031163284	32/04/99/277320499	RBFIISQAYNLQQY-KQGZCTBQSA-N	0	311.385	DF	2.72	0	Anodyne	ref	DFAARN	CC(C)/C=C1\NC(=O)[C@@H](C(C)C)n2c1nc1ccccc1c2=O	in-vitro biogenic
CC(C)/C=C1\NC(=O)[C@H](C(C)C)n2c1nc1ccccc1c2=O	ZINC000031163289	86/66/03/275866603	RBFIISQAYNLQQY-MZLJFPOFSA-N	0	311.385	DF	2.72	0	Anodyne	ref	DFAARN	CC(C)/C=C1\NC(=O)[C@H](C(C)C)n2c1nc1ccccc1c2=O	in-vitro biogenic
CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	ZINC000031165911	22/16/23/278221623	XWHQCPICYIBGNB-XLLMKQGQSA-N	0	304.342	DF	2.962	0	Mild	ref	DFEARN	CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	in-vitro biogenic
C/C=C/C#CC#C/C=C/C=C/[C@@H](CCOC(C)=O)OC(C)=O	ZINC000033963787	84/26/56/425842656	PGHCYQUSYHWJAI-MADFGGETSA-N	0	300.354	DF	2.567	0	Mild	ref	DFEARN	C/C=C/C#CC#C/C=C/C=C/[C@@H](CCOC(C)=O)OC(C)=O	in-vitro biogenic
C/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(C)=O	ZINC000033963788	84/25/44/425842544	PGHCYQUSYHWJAI-GWNNJWKOSA-N	0	300.354	DF	2.567	0	Mild	ref	DFEARN	C/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(C)=O	in-vitro biogenic
C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	ZINC000059027213	89/86/51/425898651	VTLYEMHGPMGUOT-SQMWYMQWSA-N	0	306.409	DF	2.936	3	Mild	high	DFEAHN	C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	in-vitro biogenic
C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	ZINC000059027213	89/86/50/425898650	VTLYEMHGPMGUOT-SQMWYMQWSA-N	1	306.409	DF	2.936	1	Mild	mid	DFEAMO	C=C[C@@]12C[N@H+](C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	in-vitro biogenic
C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	ZINC000059027213	89/86/49/425898649	VTLYEMHGPMGUOT-SQMWYMQWSA-N	1	306.409	DF	2.936	0	Mild	ref	DFEARO	C=C[C@@]12C[N@@H+](C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	in-vitro biogenic
CC(C)/C=C1/NC(=O)[C@@H](C(C)C)n2c1nc1ccccc1c2=O	ZINC000100066540	32/04/91/277320491	RBFIISQAYNLQQY-AAWPKVBNSA-N	0	311.385	DF	2.72	0	Anodyne	ref	DFABRN	CC(C)/C=C1/NC(=O)[C@@H](C(C)C)n2c1nc1ccccc1c2=O	in-vitro biogenic
CC(C)/C=C1/NC(=O)[C@H](C(C)C)n2c1nc1ccccc1c2=O	ZINC000100066543	65/42/03/278654203	RBFIISQAYNLQQY-HNRFISLBSA-N	0	311.385	DF	2.72	0	Anodyne	ref	DFABRN	CC(C)/C=C1/NC(=O)[C@H](C(C)C)n2c1nc1ccccc1c2=O	in-vitro biogenic
C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O)c1[C@H]3O	ZINC000229938091	64/05/90/426640590	FDVOVSCQDWKKHH-WZPYMONGSA-N	0	310.349	DF	2.634	0	Anodyne	ref	DFAARN	C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O)c1[C@H]3O	in-vitro biogenic
C[C@@H]1Cc2ccc3c(c2[C@@H](O)C1)C(=O)c1cccc(O)c1[C@H]3O	ZINC000229938097	03/85/95/278038595	FDVOVSCQDWKKHH-DKWSPXAGSA-N	0	310.349	DF	2.634	0	Anodyne	ref	DFAARN	C[C@@H]1Cc2ccc3c(c2[C@@H](O)C1)C(=O)c1cccc(O)c1[C@H]3O	in-vitro biogenic