O=C(O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1	ZINC000000028447	03/66/51/304036651	LKRJTULSSBSRAS-UHFFFAOYSA-N	-2	328.32	EE	2.38	0	Anodyne	ref	EEAARL	O=C([O-])C1C(c2ccc(O)cc2)C(C(=O)[O-])C1c1ccc(O)cc1	in-vitro biogenic
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000000119434	54/31/73/462543173	QMGVPVSNSZLJIA-FVWCLLPLSA-N	1	334.419	EE	2.093	1	Anodyne	mid	EEAAMO	O=C1C[C@@H]2OCC=C3C[N@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	world biogenic
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000000119434	54/31/66/462543166	QMGVPVSNSZLJIA-FVWCLLPLSA-N	1	334.419	EE	2.093	0	Anodyne	ref	EEAARO	O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	world biogenic
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	ZINC000000895263	57/52/84/462575284	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	-3	332.308	EE	2.138	3	Anodyne	high	EEAAHL	COC(=O)c1cc([O-])cc(OC)c1C(=O)c1c([O-])cc(C)cc1[O-]	biogenic in-vivo
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	ZINC000000895263	57/52/77/462575277	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	0	332.308	EE	2.138	2	Anodyne	low	EEAALN	COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	biogenic in-vivo
COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	ZINC000000898098	57/49/50/462574950	PKRPFNXROFUNDE-LLVKDONJSA-N	0	334.324	EE	2.058	0	Anodyne	ref	EEAARN	COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	in-man endogenous
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O	ZINC000001560625	58/36/39/462583639	LVPZJIGICMPWFH-NHYWBVRUSA-N	0	325.412	EE	2.177	0	Mild	ref	EEEARN	C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	ZINC000003594643	35/20/50/296352050	DTBOGXTYLFTPCH-LGWHJFRWSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@@H+]4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	ZINC000003594643	35/20/47/296352047	DTBOGXTYLFTPCH-LGWHJFRWSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@H+]4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	ZINC000003594643	35/20/45/296352045	DTBOGXTYLFTPCH-LGWHJFRWSA-N	0	336.391	EE	2.412	0	Anodyne	ref	EEAARN	O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	in-vitro biogenic
C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO	ZINC000003789195	62/55/82/462625582	NOFOAYPPHIUXJR-APNQCZIXSA-N	0	338.488	EE	2.086	0	Anodyne	ref	EEAARN	C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO	in-vitro biogenic
C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000004731148	26/29/04/210262904	AONLJCCUYGGOSW-PJERILTQSA-N	0	344.363	EE	2.287	0	Anodyne	ref	EEAARN	C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O	in-vitro biogenic
C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	ZINC000006031422	67/44/07/462674407	NZESEVTYUVXOTC-APDQSUQKSA-N	0	332.396	EE	2.453	0	Mild	ref	EEEARN	C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	in-vitro biogenic
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@](C)(O)C3	ZINC000006032159	02/54/13/278025413	XZLGWJORNHETKI-FQEVSTJZSA-N	0	336.343	EE	2.351	0	Clean	ref	EECARN	COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@](C)(O)C3	in-vitro biogenic
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3	ZINC000006067381	02/55/58/278025558	XZLGWJORNHETKI-HXUWFJFHSA-N	0	336.343	EE	2.351	0	Clean	ref	EECARN	COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3	in-vitro biogenic
O=C1N[C@@H]2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21	ZINC000006117573	21/18/46/285211846	QSYOIPMDADNFRO-OAHLLOKOSA-N	0	330.347	EE	2.033	0	Anodyne	ref	EEAARN	O=C1N[C@@H]2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21	in-vitro biogenic
O=C1N[C@H]2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21	ZINC000006117574	67/71/49/462677149	QSYOIPMDADNFRO-HNNXBMFYSA-N	0	330.347	EE	2.033	0	Anodyne	ref	EEAARN	O=C1N[C@H]2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21	in-vitro biogenic
C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309321	88/88/96/462888896	NHAQNKDEUQPSIX-VWVRNXPZSA-N	-1	334.368	EE	2.118	3	Anodyne	high	EEAAHM	C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	in-vitro biogenic
C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309321	88/88/87/462888887	NHAQNKDEUQPSIX-VWVRNXPZSA-N	0	334.368	EE	2.118	0	Anodyne	ref	EEAARN	C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	in-vitro biogenic
C[C@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309323	37/24/15/207372415	NHAQNKDEUQPSIX-YEAWRNPISA-N	-1	334.368	EE	2.118	3	Anodyne	high	EEABHM	C[C@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	in-vitro biogenic
C[C@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309323	37/24/08/207372408	NHAQNKDEUQPSIX-YEAWRNPISA-N	0	334.368	EE	2.118	0	Anodyne	ref	EEABRN	C[C@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	in-vitro biogenic
C[C@@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309325	43/63/90/278436390	NHAQNKDEUQPSIX-TXZCBKSXSA-N	-1	334.368	EE	2.118	3	Anodyne	high	EEAAHM	C[C@@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	in-vitro biogenic
C[C@@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309325	43/63/89/278436389	NHAQNKDEUQPSIX-TXZCBKSXSA-N	0	334.368	EE	2.118	0	Anodyne	ref	EEAARN	C[C@@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	in-vitro biogenic
C[C@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309327	88/91/62/462889162	NHAQNKDEUQPSIX-GPSGFQFSSA-N	-1	334.368	EE	2.118	3	Anodyne	high	EEABHM	C[C@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	in-vitro biogenic
C[C@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000013309327	88/91/58/462889158	NHAQNKDEUQPSIX-GPSGFQFSSA-N	0	334.368	EE	2.118	0	Anodyne	ref	EEABRN	C[C@H]1C/C=C/[C@@H](O)[C@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	in-vitro biogenic
Oc1ccc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)cc1	ZINC000013341034	89/08/07/462890807	XLTITIJKWVRJMS-DLBZAZTESA-N	0	332.396	EE	2.481	0	Clean	ref	EECARN	Oc1ccc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)cc1	in-vitro biogenic
Oc1ccc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)cc1	ZINC000013341036	89/09/32/462890932	XLTITIJKWVRJMS-IAGOWNOFSA-N	0	332.396	EE	2.481	0	Clean	ref	EECARN	Oc1ccc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)cc1	in-vitro biogenic
Oc1ccc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(O)c2)cc1	ZINC000013341038	89/01/24/462890124	XLTITIJKWVRJMS-IRXDYDNUSA-N	0	332.396	EE	2.481	0	Clean	ref	EECARN	Oc1ccc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(O)c2)cc1	in-vitro biogenic
Oc1ccc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(O)c2)cc1	ZINC000013341040	54/91/69/211549169	XLTITIJKWVRJMS-SJORKVTESA-N	0	332.396	EE	2.481	0	Clean	ref	EECARN	Oc1ccc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(O)c2)cc1	in-vitro biogenic
COc1c2ccoc2c(OC[C@H](O)C(C)(C)O)c2oc(=O)ccc12	ZINC000013380829	38/43/66/207384366	PKRPFNXROFUNDE-NSHDSACASA-N	0	334.324	EE	2.058	0	Anodyne	ref	EEAARN	COc1c2ccoc2c(OC[C@H](O)C(C)(C)O)c2oc(=O)ccc12	in-man endogenous
COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O	ZINC000013660257	00/26/02/292002602	XKIBNYJGNBTYMP-UHFFFAOYSA-N	-3	332.308	EE	2.138	3	Anodyne	high	EEAAHL	COC(=O)c1cc(OC)cc([O-])c1C(=O)c1c([O-])cc(C)cc1[O-]	in-vitro biogenic
COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O	ZINC000013660257	00/26/00/292002600	XKIBNYJGNBTYMP-UHFFFAOYSA-N	0	332.308	EE	2.138	2	Anodyne	low	EEAALN	COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O	in-vitro biogenic
COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O	ZINC000013660257	00/25/97/292002597	XKIBNYJGNBTYMP-UHFFFAOYSA-N	-1	332.308	EE	2.138	1	Anodyne	mid	EEAAMM	COC(=O)c1cc(OC)cc([O-])c1C(=O)c1c(O)cc(C)cc1O	in-vitro biogenic
COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O	ZINC000013660257	00/25/89/292002589	XKIBNYJGNBTYMP-UHFFFAOYSA-N	-2	332.308	EE	2.138	0	Anodyne	ref	EEAARL	COC(=O)c1cc(OC)cc([O-])c1C(=O)c1c([O-])cc(C)cc1O	in-vitro biogenic
C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000014415571	92/71/81/462927181	NHAQNKDEUQPSIX-DAENALEVSA-N	-1	334.368	EE	2.118	3	Anodyne	high	EEAAHM	C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	in-vitro biogenic
C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000014415571	92/71/74/462927174	NHAQNKDEUQPSIX-DAENALEVSA-N	0	334.368	EE	2.118	0	Anodyne	ref	EEAARN	C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	in-vitro biogenic
C[C@@H]1C/C=C/[C@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000014415575	43/62/18/278436218	NHAQNKDEUQPSIX-KTTIHHLESA-N	-1	334.368	EE	2.118	3	Anodyne	high	EEAAHM	C[C@@H]1C/C=C/[C@H](O)[C@@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	in-vitro biogenic
C[C@@H]1C/C=C/[C@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	ZINC000014415575	43/62/15/278436215	NHAQNKDEUQPSIX-KTTIHHLESA-N	0	334.368	EE	2.118	0	Anodyne	ref	EEAARN	C[C@@H]1C/C=C/[C@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1	in-vitro biogenic
COc1c(O)c(OC)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	ZINC000014437288	92/77/59/462927759	GLMWHQIFJIURES-UHFFFAOYSA-N	0	346.291	EE	2.3	2	Clean	low	EECALN	COc1c2oc(-c3ccc(O)c(O)c3)cc(O)c-2c(O)c(OC)c1=O	in-vitro biogenic
COc1c(O)c(OC)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	ZINC000014437288	92/77/50/462927750	GLMWHQIFJIURES-UHFFFAOYSA-N	-1	346.291	EE	2.3	0	Clean	ref	EECARM	COc1c2oc(-c3ccc(O)c(O)c3)cc(O)c-2c([O-])c(OC)c1=O	in-vitro biogenic
COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	ZINC000014642052	93/03/68/462930368	SNZZAHRDXCGWEM-LPMFXHHGSA-N	0	346.379	EE	2.351	0	Clean	ref	EECARN	COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	in-vitro biogenic
COc1cc(C[C@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	ZINC000014642055	93/04/87/462930487	SNZZAHRDXCGWEM-KSMMKXTCSA-N	0	346.379	EE	2.351	0	Clean	ref	EECBRN	COc1cc(C[C@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	in-vitro biogenic
COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	ZINC000014642058	92/99/51/462929951	SNZZAHRDXCGWEM-PJIJBLCYSA-N	0	346.379	EE	2.351	0	Clean	ref	EECARN	COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	in-vitro biogenic
COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	ZINC000014642060	75/07/04/211750704	SNZZAHRDXCGWEM-IQUTYRLHSA-N	0	346.379	EE	2.351	0	Clean	ref	EECBRN	COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	ZINC000014692588	93/10/52/462931052	DTBOGXTYLFTPCH-XCXWGBRNSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@@H+]4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	ZINC000014692588	93/10/47/462931047	DTBOGXTYLFTPCH-XCXWGBRNSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@H+]4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	ZINC000014692588	93/10/35/462931035	DTBOGXTYLFTPCH-XCXWGBRNSA-N	0	336.391	EE	2.412	0	Anodyne	ref	EEAARN	O=C1C[C@]23C=CCN4CC[C@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	in-vitro biogenic
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC	ZINC000014761002	93/28/48/462932848	XJOBKBUGVMLSEJ-UHFFFAOYSA-N	-2	346.335	EE	2.441	3	Anodyne	high	EEAAHL	COC(=O)c1cc([O-])cc(OC)c1C(=O)c1c([O-])cc(C)cc1OC	in-vitro biogenic
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC	ZINC000014761002	93/28/40/462932840	XJOBKBUGVMLSEJ-UHFFFAOYSA-N	0	346.335	EE	2.441	2	Anodyne	low	EEAALN	COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC	in-vitro biogenic
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC	ZINC000014761002	93/28/34/462932834	XJOBKBUGVMLSEJ-UHFFFAOYSA-N	-1	346.335	EE	2.441	0	Anodyne	ref	EEAARM	COC(=O)c1cc(O)cc(OC)c1C(=O)c1c([O-])cc(C)cc1OC	in-vitro biogenic
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	ZINC000014761004	93/26/60/462932660	YLCJNMGKCHGJRF-UHFFFAOYSA-N	-2	346.335	EE	2.441	3	Anodyne	high	EEAAHL	COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c([O-])cc(C)cc1[O-]	in-vitro biogenic
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	ZINC000014761004	93/26/53/462932653	YLCJNMGKCHGJRF-UHFFFAOYSA-N	0	346.335	EE	2.441	1	Anodyne	mid	EEAAMN	COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	in-vitro biogenic
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	ZINC000014761004	93/26/40/462932640	YLCJNMGKCHGJRF-UHFFFAOYSA-N	-1	346.335	EE	2.441	0	Anodyne	ref	EEAARM	COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c([O-])cc(C)cc1O	in-vitro biogenic
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000014765309	31/40/55/297314055	HUIHUOGNNSDDIV-XDFLXMGWSA-N	0	344.363	EE	2.287	0	Anodyne	ref	EEABRN	C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	in-vitro biogenic
COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O	ZINC000014858281	93/40/73/462934073	XHQIJMIDMXGFJD-QZTJIDSGSA-N	-1	340.287	EE	2.11	3	Bother	high	EEBAHM	COc1c2c(cc3oc4cccc([O-])c4c(=O)c13)O[C@H]1OC=C[C@@]21O	in-vitro biogenic
COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O	ZINC000014858281	93/40/69/462934069	XHQIJMIDMXGFJD-QZTJIDSGSA-N	-1	340.287	EE	2.11	3	Bother	high	EEBAHM	COc1c2c(cc3oc4cccc(=O)c-4c([O-])c13)O[C@H]1OC=C[C@@]21O	in-vitro biogenic
COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O	ZINC000014858281	93/40/58/462934058	XHQIJMIDMXGFJD-QZTJIDSGSA-N	0	340.287	EE	2.11	0	Bother	ref	EEBARN	COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O	in-vitro biogenic
C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]3O)C1	ZINC000029042204	24/08/91/463240891	CRULJZWXPCYLAC-CRYRNKTMSA-N	-1	328.364	EE	2.059	3	Mild	high	EEEAHM	C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]3O)C1	ZINC000029042204	24/08/85/463240885	CRULJZWXPCYLAC-CRYRNKTMSA-N	0	328.364	EE	2.059	0	Mild	ref	EEEARN	C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	ZINC000030726860	31/02/06/463310206	JMUOPRSXUVOHFE-GZZMZBIISA-N	0	344.363	EE	2.164	0	Mild	ref	EEEARN	C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	in-vitro biogenic
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000031156792	32/70/93/463327093	HUIHUOGNNSDDIV-NFNKRDQUSA-N	0	344.363	EE	2.287	0	Anodyne	ref	EEABRN	C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	in-vitro biogenic
C[C@@H]1C[C@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000031156797	32/71/19/463327119	HUIHUOGNNSDDIV-RKEBTPJDSA-N	0	344.363	EE	2.287	0	Anodyne	ref	EEABRN	C[C@@H]1C[C@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	in-vitro biogenic
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(=O)C1=CCOC1=O	ZINC000031158501	32/69/21/463326921	KPJIGLLMDBHXEB-XUMBOQAASA-N	0	348.439	EE	2.171	0	Mild	ref	EEEARN	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(=O)C1=CCOC1=O	 
CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](OC(C)=O)[C@@H]1C(C)C	ZINC000031162394	54/13/08/287541308	MPXXSICHRNCHHK-VHWLVUOQSA-N	0	340.416	EE	2.04	0	Mild	ref	EEEARN	CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](OC(C)=O)[C@@H]1C(C)C	in-vitro biogenic
CC/C=C\C[C@]1(O)C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC	ZINC000031163817	32/71/11/463327111	NWEIZGILJOXCCO-BSBIZHOSSA-N	-1	339.432	EE	2.058	0	Anodyne	ref	EEAARM	CC/C=C\C[C@]1(O)C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC	in-vitro biogenic
CC/C=C/C[C@]1(O)C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC	ZINC000031163821	96/86/56/290968656	NWEIZGILJOXCCO-NZZKGXPGSA-N	-1	339.432	EE	2.058	0	Anodyne	ref	EEAARM	CC/C=C/C[C@]1(O)C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC	in-vitro biogenic
CCCC[C@]1(C)C[C@]2(C)C3=C(O1)C(=O)[C@H](C)OC3=C(O)C(=O)[C@H]2O	ZINC000031163869	97/79/51/282977951	LWSJDCYEVJLGHQ-UBHOCCDRSA-N	-2	336.384	EE	2.317	3	Mild	high	EEEAHL	CCCC[C@]1(C)C[C@@]2(C)C(=O)C(O)=C([O-])C3OC(C)=C([O-])C(=C32)O1	in-vitro biogenic
CCCC[C@]1(C)C[C@]2(C)C3=C(O1)C(=O)[C@H](C)OC3=C(O)C(=O)[C@H]2O	ZINC000031163869	97/79/38/282977938	LWSJDCYEVJLGHQ-UBHOCCDRSA-N	-1	336.384	EE	2.317	0	Mild	ref	EEEARM	CCCC[C@]1(C)C[C@@]2(C)C(=O)C(O)=C([O-])C3OC(C)=C(O)C(=C32)O1	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	ZINC000031166078	32/66/47/463326647	DTBOGXTYLFTPCH-HOLAOCEGSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@@H+]4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	ZINC000031166078	32/66/43/463326643	DTBOGXTYLFTPCH-HOLAOCEGSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@H+]4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	ZINC000031166078	32/66/35/463326635	DTBOGXTYLFTPCH-HOLAOCEGSA-N	0	336.391	EE	2.412	0	Anodyne	ref	EEAARN	O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7	in-vitro biogenic
C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	ZINC000031166086	32/67/73/463326773	JMUOPRSXUVOHFE-MCYOVBASSA-N	0	344.363	EE	2.164	0	Mild	ref	EEEARN	C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	in-vitro biogenic
C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000031166176	06/76/77/201067677	LJWZOKOFCBPNAG-HULHSAFCSA-N	0	332.396	EE	2.346	0	Mild	ref	EEEARN	C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]21CO1	in-vitro biogenic
O=C(CCc1ccc(O)c(O)c1)CC[C@H](O)Cc1ccc(O)c(O)c1	ZINC000031169862	32/73/19/463327319	NOFGKTVEZONBCG-HNNXBMFYSA-N	0	346.379	EE	2.395	0	Clean	ref	EECARN	O=C(CCc1ccc(O)c(O)c1)CC[C@H](O)Cc1ccc(O)c(O)c1	in-vitro biogenic
O=C(CCc1ccc(O)c(O)c1)CC[C@@H](O)Cc1ccc(O)c(O)c1	ZINC000031169866	32/74/37/463327437	NOFGKTVEZONBCG-OAHLLOKOSA-N	0	346.379	EE	2.395	0	Clean	ref	EECARN	O=C(CCc1ccc(O)c(O)c1)CC[C@@H](O)Cc1ccc(O)c(O)c1	in-vitro biogenic
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@@H]12)[C@@H]3O	ZINC000034332671	81/51/29/277815129	RDUNXXWNAKBVER-AJHBJYRYSA-N	0	332.44	EE	2.434	0	Mild	ref	EEEARN	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@@H]12)[C@@H]3O	in-vitro biogenic
C[C@@H]1C[C@H]2OC(=O)C3=C2[C@H](CC[C@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000035271114	01/68/19/213016819	HUIHUOGNNSDDIV-BYONFWJCSA-N	0	344.363	EE	2.287	0	Anodyne	ref	EEABRN	C[C@@H]1C[C@H]2OC(=O)C3=C2[C@H](CC[C@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	in-vitro biogenic
C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	ZINC000035271118	01/66/83/213016683	HUIHUOGNNSDDIV-AKZNQVGLSA-N	0	344.363	EE	2.287	0	Anodyne	ref	EEABRN	C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@H]3O)[C@@]12C[C@@H](c1ccoc1)OC2=O	in-vitro biogenic
CC[C@@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	ZINC000035457759	03/07/13/213030713	MPXXSICHRNCHHK-USJGZYJXSA-N	0	340.416	EE	2.04	0	Mild	ref	EEEBRN	CC[C@@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	in-vitro biogenic
CC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	ZINC000035457762	03/04/42/213030442	MPXXSICHRNCHHK-KHXXDLOKSA-N	0	340.416	EE	2.04	0	Mild	ref	EEEBRN	CC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	in-vitro biogenic
CC[C@@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	ZINC000035457764	43/13/55/463431355	MPXXSICHRNCHHK-FJQTWTKGSA-N	0	340.416	EE	2.04	0	Mild	ref	EEEBRN	CC[C@@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	in-vitro biogenic
CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	ZINC000035457767	03/03/41/213030341	MPXXSICHRNCHHK-XBLNEZIDSA-N	0	340.416	EE	2.04	0	Mild	ref	EEEARN	CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	ZINC000035459289	43/26/87/463432687	DTBOGXTYLFTPCH-NWTFUFRBSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@@H+]4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	ZINC000035459289	43/26/85/463432685	DTBOGXTYLFTPCH-NWTFUFRBSA-N	1	336.391	EE	2.412	1	Anodyne	mid	EEAAMO	O=C1C[C@]23C=CC[N@H+]4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	in-vitro biogenic
O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	ZINC000035459289	43/26/80/463432680	DTBOGXTYLFTPCH-NWTFUFRBSA-N	0	336.391	EE	2.412	0	Anodyne	ref	EEAARN	O=C1C[C@]23C=CCN4CC[C@@H]5c6cc7c(cc6N1[C@@]5(CC2)[C@H]43)OCO7	in-vitro biogenic
C[C@H]1CC(=O)C2=C(CC[C@]3(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]3O)C1	ZINC000036378715	32/11/70/278321170	CRULJZWXPCYLAC-VBHACAKJSA-N	-1	328.364	EE	2.059	3	Mild	high	EEEBHM	C[C@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C[C@H]1CC(=O)C2=C(CC[C@]3(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]3O)C1	ZINC000036378715	32/11/66/278321166	CRULJZWXPCYLAC-VBHACAKJSA-N	0	328.364	EE	2.059	0	Mild	ref	EEEBRN	C[C@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C[C@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@H]23)C1	ZINC000036378716	32/12/11/278321211	CRULJZWXPCYLAC-VWWZIODZSA-N	-1	328.364	EE	2.059	3	Mild	high	EEEBHM	C[C@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C[C@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@H]23)C1	ZINC000036378716	32/12/09/278321209	CRULJZWXPCYLAC-VWWZIODZSA-N	0	328.364	EE	2.059	0	Mild	ref	EEEBRN	C[C@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@H]23)C1	ZINC000036378717	66/01/32/277660132	CRULJZWXPCYLAC-OSXYSESHSA-N	-1	328.364	EE	2.059	3	Mild	high	EEEAHM	C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@H]23)C1	ZINC000036378717	66/01/31/277660131	CRULJZWXPCYLAC-OSXYSESHSA-N	0	328.364	EE	2.059	0	Mild	ref	EEEARN	C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)CCC2C1	in-vitro biogenic
CC(=C\C(=O)O)/C=C(\C)C[C@H](C)/C=C/CC[C@H](O)[C@@H](CO)C(=O)O	ZINC000037538234	00/77/15/202007715	AENCTEDXCKWQHS-ZTPDTMCWSA-N	-2	340.416	EE	2.38	0	Anodyne	ref	EEAARL	CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)/C=C/CC[C@H](O)[C@@H](CO)C(=O)[O-]	in-vitro biogenic
CC(=C\C(=O)O)/C=C(\C)C[C@H](C)/C=C/CC[C@@H](O)[C@@H](CO)C(=O)O	ZINC000037538238	15/44/95/213154495	AENCTEDXCKWQHS-UREHVBFGSA-N	-2	340.416	EE	2.38	0	Anodyne	ref	EEAARL	CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)/C=C/CC[C@@H](O)[C@@H](CO)C(=O)[O-]	in-vitro biogenic
COC(=O)C1[C@@H](c2ccc(O)cc2)C(C(=O)O)[C@@H]1c1ccc(O)cc1	ZINC000067913353	25/02/05/215250205	WDMUSPSWMAOXCK-JUVOFCAFSA-N	-1	342.347	EE	2.469	0	Anodyne	ref	EEABRM	COC(=O)C1[C@@H](c2ccc(O)cc2)C(C(=O)[O-])[C@@H]1c1ccc(O)cc1	in-vitro biogenic
COC(=O)C1[C@H](c2ccc(O)cc2)C(C(=O)O)[C@H]1c1ccc(O)cc1	ZINC000067913354	24/99/63/215249963	WDMUSPSWMAOXCK-NUWOQIAWSA-N	-1	342.347	EE	2.469	0	Anodyne	ref	EEABRM	COC(=O)C1[C@H](c2ccc(O)cc2)C(C(=O)[O-])[C@H]1c1ccc(O)cc1	in-vitro biogenic
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	ZINC000072320517	50/97/84/463509784	FDLLEBFMOIHMNM-GTACMHHNSA-N	0	344.363	EE	2.164	0	Mild	ref	EEEARN	C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	in-vitro biogenic
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	ZINC000072320518	85/51/12/276855112	FDLLEBFMOIHMNM-PGSNGQOISA-N	0	344.363	EE	2.164	0	Mild	ref	EEEBRN	C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	in-vitro biogenic
C=C(C)C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	ZINC000072320519	50/98/03/463509803	FDLLEBFMOIHMNM-ZLHSVIROSA-N	0	344.363	EE	2.164	0	Mild	ref	EEEBRN	C=C(C)C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	in-vitro biogenic
C=C(C)C(=O)O[C@H]1C[C@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	ZINC000072320520	76/30/47/277763047	FDLLEBFMOIHMNM-DFHZNHDVSA-N	0	344.363	EE	2.164	0	Mild	ref	EEEBRN	C=C(C)C(=O)O[C@H]1C[C@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12	in-vitro biogenic
COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C)ccc2c1[C@H](O)C[C@H](C)C2	ZINC000096297328	23/42/28/463234228	WMCABLVRLBSENI-DDIUJBGTSA-N	0	348.439	EE	2.299	0	Anodyne	ref	EEACRN	COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C)ccc2c1[C@H](O)C[C@H](C)C2