COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000000050703	12/10/86/361121086	BRQQPHKRRCUYLA-OAHLLOKOSA-N	0	283.327	CE	2.201	0	Anodyne	ref	CEAARN	COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	in-vitro biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000000050704	12/17/01/361121701	BRQQPHKRRCUYLA-HNNXBMFYSA-N	0	283.327	CE	2.201	0	Anodyne	ref	CEAARN	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	in-vitro biogenic
COC(=O)/C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C	ZINC000000057199	70/34/64/290703464	HHDYPZVHXGPCRG-NWYHZMQGSA-N	0	278.348	CE	2.338	0	Mild	ref	CEEARN	COC(=O)/C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C	in-vitro biogenic
O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000000058116	12/24/06/361122406	SBHXYTNGIZCORC-CYBMUJFWSA-N	-1	288.255	CE	2.216	1	Clean	mid	CECAMM	O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21	in-vitro biogenic
O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000000058116	12/24/04/361122404	SBHXYTNGIZCORC-CYBMUJFWSA-N	0	288.255	CE	2.216	0	Clean	ref	CECARN	O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	in-vitro biogenic
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000000058117	12/25/84/361122584	SBHXYTNGIZCORC-ZDUSSCGKSA-N	-1	288.255	CE	2.216	1	Clean	mid	CECAMM	O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21	world metabolite
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000000058117	12/25/82/361122582	SBHXYTNGIZCORC-ZDUSSCGKSA-N	0	288.255	CE	2.216	0	Clean	ref	CECARN	O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21	world metabolite
O=C(N[C@H](CO)Cc1ccccc1)c1ccccc1	ZINC000000387871	16/94/98/361169498	RFYNAVYPYXLVOM-HNNXBMFYSA-N	0	255.317	CE	2.02	0	Anodyne	ref	CEAARN	O=C(N[C@H](CO)Cc1ccccc1)c1ccccc1	in-vitro biogenic
O=C(N[C@@H](CO)Cc1ccccc1)c1ccccc1	ZINC000000387872	16/95/57/361169557	RFYNAVYPYXLVOM-OAHLLOKOSA-N	0	255.317	CE	2.02	0	Anodyne	ref	CEAARN	O=C(N[C@@H](CO)Cc1ccccc1)c1ccccc1	in-vitro biogenic
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	ZINC000000402623	17/05/70/361170570	CEBXXEKPIIDJHL-UHFFFAOYSA-N	-2	258.229	CE	2.371	3	Bother	high	CEBAHL	Cc1cc([O-])cc2oc(=O)c3c(O)cc([O-])cc3c12	in-man endogenous
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	ZINC000000402623	17/05/65/361170565	CEBXXEKPIIDJHL-UHFFFAOYSA-N	-1	258.229	CE	2.371	1	Bother	mid	CEBAMM	Cc1cc([O-])cc2oc(=O)c3c(O)cc(O)cc3c12	in-man endogenous
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	ZINC000000402623	17/05/58/361170558	CEBXXEKPIIDJHL-UHFFFAOYSA-N	0	258.229	CE	2.371	0	Bother	ref	CEBARN	Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	in-man endogenous
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O	ZINC000000404472	44/91/70/394449170	JLIDBLDQVAYHNE-IBPUIESWSA-N	-1	264.321	CE	2.25	0	Mild	ref	CEEARM	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)[O-]	in-man endogenous
COc1c(C)c(OCC=C(C)C)cc(CO)c1CO	ZINC000000900428	19/50/22/361195022	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	0	266.337	CE	2.333	0	Anodyne	ref	CEAARN	COc1c(C)c(OCC=C(C)C)cc(CO)c1CO	in-vitro biogenic
COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC	ZINC000001584598	37/30/11/277373011	PKKTXAMCHLIVDS-UHFFFAOYSA-N	0	264.277	CE	2.436	0	Anodyne	ref	CEAARN	COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC	in-vitro biogenic
COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1	ZINC000001608667	21/11/05/361211105	GTEXBOVBADJOQH-FWEMWIAWSA-N	0	274.272	CE	2.274	0	Anodyne	ref	CEAARN	COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1	in-vitro biogenic
COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1	ZINC000001608669	21/11/34/361211134	RSIWXFIBHXYNFM-NSHDSACASA-N	0	276.288	CE	2.194	0	Anodyne	ref	CEAARN	COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1	in-man endogenous
O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1	ZINC000001662779	21/51/66/361215166	RXGUTQNKCXHALN-BJMVGYQFSA-N	0	283.327	CE	2.47	0	Anodyne	ref	CEAARN	O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1	in-man endogenous
COC1=CC(=O)O[C@H](CCc2ccc(OC)c(OC)c2)C1	ZINC000002513716	23/65/78/361236578	HEURTYMJWQPWNN-GFCCVEGCSA-N	0	292.331	CE	2.482	0	Anodyne	ref	CEAARN	COC1=CC(=O)O[C@H](CCc2ccc(OC)c(OC)c2)C1	in-man endogenous
CC(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1	ZINC000002572608	09/28/40/277092840	IQTTZQQJJBEAIM-CYBMUJFWSA-N	0	288.299	CE	2.438	0	Anodyne	ref	CEAARN	CC(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1	in-vitro biogenic
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000003861630	45/36/89/394453689	LQGUBLBATBMXHT-UHFFFAOYSA-N	-2	254.241	CE	2.182	3	Clean	high	CECAHL	Cc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	in-man endogenous
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000003861630	45/36/79/394453679	LQGUBLBATBMXHT-UHFFFAOYSA-N	0	254.241	CE	2.182	0	Clean	ref	CECARN	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	in-man endogenous
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	ZINC000003869768	29/14/20/361291420	IYRMWMYZSQPJKC-UHFFFAOYSA-N	-1	286.239	CE	2.282	0	Anodyne	ref	CEAARM	O=C1C=C([O-])C=C2OC(c3ccc(O)cc3)C(=O)C(O)=C12	in-man aggregator endogenous
COC1=CC(=O)O[C@@H](CCc2ccc(OC)c(OC)c2)C1	ZINC000003978525	92/71/61/169927161	HEURTYMJWQPWNN-LBPRGKRZSA-N	0	292.331	CE	2.482	0	Anodyne	ref	CEAARN	COC1=CC(=O)O[C@@H](CCc2ccc(OC)c(OC)c2)C1	in-man endogenous
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000003978794	83/38/52/277833852	FFWOKTFYGVYKIR-UHFFFAOYSA-N	-1	284.267	CE	2.19	3	Clean	high	CECAHM	COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	in-vitro biogenic
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000003978794	83/38/49/277833849	FFWOKTFYGVYKIR-UHFFFAOYSA-N	-2	284.267	CE	2.19	3	Clean	high	CECAHL	COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O	in-vitro biogenic
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000003978794	83/38/45/277833845	FFWOKTFYGVYKIR-UHFFFAOYSA-N	0	284.267	CE	2.19	0	Clean	ref	CECARN	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	in-vitro biogenic
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000004098705	98/30/90/300983090	IRZTUXPRIUZXMP-UHFFFAOYSA-N	-1	254.241	CE	2.182	1	Clean	mid	CECAMM	Cc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O	in-vitro biogenic
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000004098705	98/30/82/300983082	IRZTUXPRIUZXMP-UHFFFAOYSA-N	0	254.241	CE	2.182	0	Clean	ref	CECARN	Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	in-vitro biogenic
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1O)CO2	ZINC000004416431	03/75/62/294037562	CEVCTNCUIVEQOY-JQOWZUPLSA-N	0	282.38	CE	2.055	0	Anodyne	ref	CEAARN	CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1O)CO2	in-vitro biogenic
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C	ZINC000004962895	04/55/29/170045529	IOGFBFUSBVLQMS-PSOPSSQASA-N	0	262.305	CE	2.29	0	Mild	ref	CEEARN	C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C	in-vitro biogenic
CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1	ZINC000004995795	85/93/34/289859334	APLKWZASYUZSBL-PBHICJAKSA-N	0	294.31	CE	2.178	0	Mild	ref	CEEARN	CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1	in-vitro biogenic
CC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1	ZINC000005166472	09/29/39/277092939	IQTTZQQJJBEAIM-ZDUSSCGKSA-N	0	288.299	CE	2.438	0	Anodyne	ref	CEAARN	CC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1	in-vitro biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1	ZINC000005167277	76/24/95/277762495	QHMVDJGMBDTIEY-DHMWGJHJSA-N	-1	266.337	CE	2.164	0	Mild	ref	CEEARM	C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1	in-vitro biogenic
COc1c(O)ccc2c1C(=O)c1ccccc1C2=O	ZINC000005732306	45/95/77/394459577	VRGZEPNGEFBVIZ-UHFFFAOYSA-N	-1	254.241	CE	2.176	1	Clean	mid	CECAMM	COc1c([O-])ccc2c1C(=O)c1ccccc1C2=O	in-vitro biogenic
COc1c(O)ccc2c1C(=O)c1ccccc1C2=O	ZINC000005732306	45/95/69/394459569	VRGZEPNGEFBVIZ-UHFFFAOYSA-N	0	254.241	CE	2.176	0	Clean	ref	CECARN	COc1c(O)ccc2c1C(=O)c1ccccc1C2=O	in-vitro biogenic
Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12	ZINC000005765089	13/83/97/170138397	AQZHBCDRWFMXIN-UHFFFAOYSA-N	-2	258.229	CE	2.371	3	Bother	high	CEBAHL	Cc1cc([O-])cc2oc3cc([O-])cc(O)c3c(=O)c12	in-vitro biogenic
Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12	ZINC000005765089	13/83/95/170138395	AQZHBCDRWFMXIN-UHFFFAOYSA-N	-2	258.229	CE	2.371	3	Bother	high	CEBAHL	Cc1cc([O-])cc2oc3cc(O)cc(=O)c-3c([O-])c12	in-vitro biogenic
Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12	ZINC000005765089	13/83/93/170138393	AQZHBCDRWFMXIN-UHFFFAOYSA-N	-2	258.229	CE	2.371	2	Bother	low	CEBALL	Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12	in-vitro biogenic
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	ZINC000005842416	14/63/71/170146371	JVXZRQGOGOXCEC-UHFFFAOYSA-N	-2	286.239	CE	2.282	3	Clean	high	CECAHL	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(O)c([O-])c12	biogenic in-vivo
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	ZINC000005842416	14/63/69/170146369	JVXZRQGOGOXCEC-UHFFFAOYSA-N	0	286.239	CE	2.282	2	Clean	low	CECALN	O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	biogenic in-vivo
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	ZINC000005842416	14/63/68/170146368	JVXZRQGOGOXCEC-UHFFFAOYSA-N	-1	286.239	CE	2.282	0	Clean	ref	CECARM	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(O)c(O)c12	biogenic in-vivo
CN1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1	ZINC000005967239	33/43/73/361334373	KSQNKZMAMGACTL-HNNXBMFYSA-N	0	280.327	CE	2.322	0	Anodyne	ref	CEAARN	CN1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1	in-vitro biogenic
C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000006037446	17/01/00/170170100	AVIRMQMUBGNCKS-RWCYGVJQSA-N	-1	290.315	CE	2.495	1	Mild	mid	CEEAMM	C[C@H]1CCC/C=C/C(=O)c2c(O)cc([O-])cc2CC(=O)O1	in-vitro biogenic
C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000006037446	17/00/98/170170098	AVIRMQMUBGNCKS-RWCYGVJQSA-N	0	290.315	CE	2.495	0	Mild	ref	CEEARN	C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	in-vitro biogenic
O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c21	ZINC000006091723	83/60/84/284836084	TWELZOKMSAJRKP-ZDUSSCGKSA-N	-1	288.255	CE	2.216	1	Anodyne	mid	CEAAMM	O=C1C[C@@H](c2c(O)cccc2O)Oc2cc([O-])cc(O)c21	in-vitro biogenic
O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c21	ZINC000006091723	83/60/82/284836082	TWELZOKMSAJRKP-ZDUSSCGKSA-N	0	288.255	CE	2.216	0	Anodyne	ref	CEAARN	O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c21	in-vitro biogenic
COc1ccc(CCc2cc(OC)cc(=O)o2)cc1	ZINC000013109226	53/16/13/170531613	CZCOHVXNUPVUBC-UHFFFAOYSA-N	0	260.289	CE	2.442	0	Anodyne	ref	CEAARN	COc1ccc(CCc2cc(OC)cc(=O)o2)cc1	in-man endogenous
COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1	ZINC000013118241	41/91/43/361419143	ADPBTBPPIIKLEH-UHFFFAOYSA-N	-1	290.271	CE	2.486	0	Clean	ref	CECARM	COc1cc(O)c(C(=O)[O-])c(-c2cc(O)c(O)cc2C)c1	biogenic in-vivo
COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1	ZINC000013132553	41/99/56/361419956	BYHVZDRLSCCTND-UHFFFAOYSA-N	0	274.272	CE	2.162	0	Anodyne	ref	CEAARN	COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1	in-vitro biogenic
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/CO	ZINC000013303598	46/35/91/394463591	GRJFTUSJGMRSSJ-SQGBXOFWSA-N	0	250.338	CE	2.158	0	Mild	ref	CEEARN	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/CO	in-man endogenous
CC(C)=C1C[C@@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	ZINC000013326859	41/31/28/574413128	TXIKNNOOLCGADE-GBOPCIDUSA-N	0	252.354	CE	2.214	0	Mild	ref	CEEBRN	CC(C)=C1C[C@@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	in-man endogenous
CC(C)=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	ZINC000013326861	41/31/22/574413122	TXIKNNOOLCGADE-OSRDXIQISA-N	0	252.354	CE	2.214	0	Mild	ref	CEEBRN	CC(C)=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	in-man endogenous
CC(C)=C1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	ZINC000013326863	41/31/39/574413139	TXIKNNOOLCGADE-MXYBEHONSA-N	0	252.354	CE	2.214	0	Mild	ref	CEEARN	CC(C)=C1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	in-man endogenous
CC(C)=C1C[C@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	ZINC000013326865	41/31/27/574413127	TXIKNNOOLCGADE-VIRABCJISA-N	0	252.354	CE	2.214	0	Mild	ref	CEEBRN	CC(C)=C1C[C@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O	in-man endogenous
COc1ccc2ccc(=O)oc2c1C[C@@H](O)C(C)(C)OC	ZINC000013334702	42/66/08/361426608	VRCXJKSBSNVDFC-CYBMUJFWSA-N	0	292.331	CE	2.13	0	Anodyne	ref	CEAARN	COc1ccc2ccc(=O)oc2c1C[C@@H](O)C(C)(C)OC	in-vitro biogenic
COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)OC	ZINC000013334703	42/59/78/361425978	VRCXJKSBSNVDFC-ZDUSSCGKSA-N	0	292.331	CE	2.13	0	Anodyne	ref	CEAARN	COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)OC	in-vitro biogenic
Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1	ZINC000013335390	36/96/93/301369693	XSPSQSXYKJASKD-UHFFFAOYSA-N	-3	286.239	CE	2.364	3	Bother	high	CEBBHL	Cc1cc([O-])c2c(=O)c3c(C(=O)[O-])cc([O-])cc3oc2c1	in-vitro biogenic
Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1	ZINC000013335390	36/96/90/301369690	XSPSQSXYKJASKD-UHFFFAOYSA-N	-3	286.239	CE	2.364	3	Bother	high	CEBBHL	Cc1cc2oc3cc([O-])cc(C(=O)[O-])c3c([O-])c-2c(=O)c1	in-vitro biogenic
Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1	ZINC000013335390	36/96/89/301369689	XSPSQSXYKJASKD-UHFFFAOYSA-N	-2	286.239	CE	2.364	1	Bother	mid	CEBBML	Cc1cc(O)c2c(=O)c3c(C(=O)[O-])cc([O-])cc3oc2c1	in-vitro biogenic
Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1	ZINC000013335390	36/96/82/301369682	XSPSQSXYKJASKD-UHFFFAOYSA-N	-1	286.239	CE	2.364	0	Bother	ref	CEBBRM	Cc1cc(O)c2c(=O)c3c(C(=O)[O-])cc(O)cc3oc2c1	in-vitro biogenic
CC(C)=C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@H]13	ZINC000013373846	54/73/94/170547394	IOYVXXQKVQKQIG-QHSBEEBCSA-N	-1	266.337	CE	2.118	0	Anodyne	ref	CEAARM	CC(C)=C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)[O-])CC[C@H]13	in-vitro biogenic
CC(C)=C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13	ZINC000013373847	42/60/64/361426064	IOYVXXQKVQKQIG-CTHBEMJXSA-N	-1	266.337	CE	2.118	0	Anodyne	ref	CEAARM	CC(C)=C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)[O-])CC[C@@H]13	in-vitro biogenic
C=C(C)[C@H](O)Cc1c(OC)ccc2ccc(=O)oc12	ZINC000013374377	42/63/85/361426385	SQSRYWNOKPJENY-GFCCVEGCSA-N	0	260.289	CE	2.281	0	Mild	ref	CEEARN	C=C(C)[C@H](O)Cc1c(OC)ccc2ccc(=O)oc12	in-man endogenous
C=C(C)[C@@H](O)Cc1c(OC)ccc2ccc(=O)oc12	ZINC000013374378	42/61/42/361426142	SQSRYWNOKPJENY-LBPRGKRZSA-N	0	260.289	CE	2.281	0	Mild	ref	CEEARN	C=C(C)[C@@H](O)Cc1c(OC)ccc2ccc(=O)oc12	in-man endogenous
CN1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	ZINC000013429859	42/80/78/361428078	KSQNKZMAMGACTL-OAHLLOKOSA-N	0	280.327	CE	2.322	0	Anodyne	ref	CEAARN	CN1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1	in-vitro biogenic
CC1=C2C[C@H]3O[C@@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	ZINC000013456641	46/45/13/394464513	CWAJEURPJYKGRL-HPYVJYLESA-N	0	264.321	CE	2.117	0	Anodyne	ref	CEABRN	CC1=C2C[C@H]3O[C@@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	in-vitro biogenic
CC1=C2C[C@@H]3O[C@@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	ZINC000013456644	42/73/59/361427359	CWAJEURPJYKGRL-XXUMUBMXSA-N	0	264.321	CE	2.117	0	Anodyne	ref	CEABRN	CC1=C2C[C@@H]3O[C@@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	in-vitro biogenic
CC1=C2C[C@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	ZINC000013456647	42/72/91/361427291	CWAJEURPJYKGRL-PRSHDEELSA-N	0	264.321	CE	2.117	0	Anodyne	ref	CEABRN	CC1=C2C[C@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	in-vitro biogenic
CC1=C2C[C@@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	ZINC000013456650	66/85/04/281668504	CWAJEURPJYKGRL-OEMOEHNSSA-N	0	264.321	CE	2.117	0	Anodyne	ref	CEABRN	CC1=C2C[C@@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H]2OC1=O	in-vitro biogenic
COc1ccc2ccc(=O)oc2c1OCC(=O)C(C)C	ZINC000013481622	46/54/43/394465443	WMIOLCAGBNQVFI-UHFFFAOYSA-N	0	276.288	CE	2.405	0	Anodyne	ref	CEAARN	COc1ccc2ccc(=O)oc2c1OCC(=O)C(C)C	in-vitro biogenic
CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@](C)(O)[C@@H](O)C1	ZINC000013482181	41/32/78/574413278	QJOWFYQIUZMPRY-NEBZKDRISA-N	0	252.354	CE	2.236	0	Mild	ref	CEEARN	CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@](C)(O)[C@@H](O)C1	in-man endogenous
CC(C)(O)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O	ZINC000013482269	42/90/16/361429016	YCUWMGPYKGLQQF-HNNXBMFYSA-N	-1	282.336	CE	2.239	0	Anodyne	ref	CEAARM	CC(C)(O)CCC[C@](C)(O)c1ccc(C(=O)[O-])cc1O	in-vitro biogenic
CC(C)(O)CCC[C@@](C)(O)c1ccc(C(=O)O)cc1O	ZINC000013482271	63/96/34/278639634	YCUWMGPYKGLQQF-OAHLLOKOSA-N	-1	282.336	CE	2.239	0	Anodyne	ref	CEAARM	CC(C)(O)CCC[C@@](C)(O)c1ccc(C(=O)[O-])cc1O	in-vitro biogenic
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO	ZINC000013660151	57/52/97/170575297	CKASNEFFHUIZEG-AEGPPILISA-N	0	252.354	CE	2.071	0	Mild	ref	CEEARN	CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO	in-vitro biogenic
C[C@@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000013660153	43/56/66/361435666	AVIRMQMUBGNCKS-DFVUYQKZSA-N	-1	290.315	CE	2.495	1	Mild	mid	CEEAMM	C[C@@H]1CCC/C=C/C(=O)c2c(O)cc([O-])cc2CC(=O)O1	in-vitro biogenic
C[C@@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000013660153	43/56/58/361435658	AVIRMQMUBGNCKS-DFVUYQKZSA-N	0	290.315	CE	2.495	0	Mild	ref	CEEARN	C[C@@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	in-vitro biogenic
COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43	ZINC000014445203	46/44/87/394464487	OWCRARVHWCCRAG-UHFFFAOYSA-N	0	250.257	CE	2.447	0	Bother	ref	CEBARN	COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43	in-vitro biogenic
CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	ZINC000014451951	45/80/57/361458057	DGIMMEWTLSCNGO-BBWHYJIMSA-N	0	250.338	CE	2.291	0	Anodyne	ref	CEAARN	CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	in-vitro biogenic
COc1cc2ccc(=O)oc2cc1OC[C@@H]1OC1(C)C	ZINC000014488198	45/74/83/361457483	FMXSCHCLGOEVNM-ZDUSSCGKSA-N	0	276.288	CE	2.358	0	Mild	ref	CEEARN	COc1cc2ccc(=O)oc2cc1OC[C@@H]1OC1(C)C	in-vitro biogenic
COc1cc2ccc(=O)oc2cc1OC[C@H]1OC1(C)C	ZINC000014488199	45/81/69/361458169	FMXSCHCLGOEVNM-CYBMUJFWSA-N	0	276.288	CE	2.358	0	Mild	ref	CEEARN	COc1cc2ccc(=O)oc2cc1OC[C@H]1OC1(C)C	in-vitro biogenic
COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1	ZINC000014587176	84/11/85/290841185	IADWMRZHOGHTMQ-UHFFFAOYSA-N	-1	268.272	CE	2.31	3	Anodyne	high	CEAAHM	COC(=O)c1[n-]c(=O)c2ccccc2c1-c1ccc[nH]1	in-vitro biogenic
COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1	ZINC000014587176	84/11/78/290841178	IADWMRZHOGHTMQ-UHFFFAOYSA-N	0	268.272	CE	2.31	0	Anodyne	ref	CEAARN	COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1	in-vitro biogenic
COc1ccc2ccc(=O)oc2c1C1=C(C)COC1=O	ZINC000014594099	45/75/74/361457574	AZYVCLJYWIHOAD-UHFFFAOYSA-N	0	272.256	CE	2.132	0	Anodyne	ref	CEAARN	COc1ccc2ccc(=O)oc2c1C1=C(C)COC1=O	in-vitro biogenic
C=C(C)[C@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12	ZINC000014611100	45/89/03/361458903	DBPWCIPDCMVUFT-GOEBONIOSA-N	0	290.315	CE	2.426	0	Mild	ref	CEEARN	C=C(C)[C@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
C=C(C)[C@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12	ZINC000014611102	63/94/30/170639430	DBPWCIPDCMVUFT-HOCLYGCPSA-N	0	290.315	CE	2.426	0	Mild	ref	CEEARN	C=C(C)[C@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
C=C(C)[C@@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12	ZINC000014611103	63/95/91/170639591	DBPWCIPDCMVUFT-GDBMZVCRSA-N	0	290.315	CE	2.426	0	Mild	ref	CEEARN	C=C(C)[C@@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
C=C(C)[C@@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12	ZINC000014611105	45/88/65/361458865	DBPWCIPDCMVUFT-ZBFHGGJFSA-N	0	290.315	CE	2.426	0	Mild	ref	CEEARN	C=C(C)[C@@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12	in-vitro biogenic
C[C@@H]1CC[C@@H]2C(C(=O)O)=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]231	ZINC000014649064	45/93/14/361459314	WBLTVUMJMJIOGQ-NZIXVDBUSA-N	-1	250.338	CE	2.451	0	Anodyne	ref	CEAARM	C[C@@H]1CC[C@@H]2C(C(=O)[O-])=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]231	in-vitro biogenic
C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312	ZINC000014649115	26/36/95/296263695	MRLXXQBBRNRWDA-LIEMUPCESA-N	-1	264.321	CE	2.243	0	Anodyne	ref	CEAARM	C[C@@H]1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312	in-vitro biogenic
C[C@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312	ZINC000014649117	69/89/10/299698910	MRLXXQBBRNRWDA-GCTGHDABSA-N	-1	264.321	CE	2.243	0	Anodyne	ref	CEAARM	C[C@H]1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312	in-vitro biogenic
CC[C@@H](C)[C@@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	ZINC000014684864	45/90/28/361459028	FLHQAMWKNPOTDV-RNCFNFMXSA-N	0	270.332	CE	2.369	0	Anodyne	ref	CEAARN	CC[C@@H](C)[C@@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	in-vitro biogenic
CC[C@H](C)[C@@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	ZINC000014684865	45/89/18/361458918	FLHQAMWKNPOTDV-ZANVPECISA-N	0	270.332	CE	2.369	0	Anodyne	ref	CEAARN	CC[C@H](C)[C@@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	in-vitro biogenic
CC[C@@H](C)[C@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	ZINC000014684866	45/92/29/361459229	FLHQAMWKNPOTDV-NOZJJQNGSA-N	0	270.332	CE	2.369	0	Anodyne	ref	CEAARN	CC[C@@H](C)[C@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	in-vitro biogenic
CC[C@H](C)[C@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	ZINC000014684867	45/87/93/361458793	FLHQAMWKNPOTDV-TVQRCGJNSA-N	0	270.332	CE	2.369	0	Anodyne	ref	CEAARN	CC[C@H](C)[C@H]1NC(=O)c2c1n(C)c1ccccc1c2=O	in-vitro biogenic
O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000014728050	26/96/50/280269650	QBLQLKNOKUHRCH-ZDUSSCGKSA-N	-1	288.255	CE	2.216	1	Anodyne	mid	CEAAMM	O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc([O-])cc(O)c21	in-man endogenous
O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000014728050	26/96/46/280269646	QBLQLKNOKUHRCH-ZDUSSCGKSA-N	0	288.255	CE	2.216	0	Anodyne	ref	CEAARN	O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	in-man endogenous
O=C1C[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000014728051	46/00/14/361460014	QBLQLKNOKUHRCH-CYBMUJFWSA-N	-1	288.255	CE	2.216	1	Anodyne	mid	CEAAMM	O=C1C[C@H](c2ccc(O)cc2O)Oc2cc([O-])cc(O)c21	in-man endogenous
O=C1C[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	ZINC000014728051	46/00/07/361460007	QBLQLKNOKUHRCH-CYBMUJFWSA-N	0	288.255	CE	2.216	0	Anodyne	ref	CEAARN	O=C1C[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	in-man endogenous
Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	ZINC000014761282	46/52/78/394465278	YPBXGIBBOZOVPM-UHFFFAOYSA-N	-2	274.228	CE	2.077	3	Clean	high	CECAHL	Cc1c(O)c([O-])cc2oc3cc([O-])cc(O)c3c(=O)c12	in-vitro biogenic