O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000000105076	69/46/50/180694650	CXQWRCVTCMQVQX-GJZGRUSLSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000000105076	69/46/48/180694648	CXQWRCVTCMQVQX-GJZGRUSLSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105082	62/07/43/406620743	CXQWRCVTCMQVQX-CABCVRRESA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105082	62/07/37/406620737	CXQWRCVTCMQVQX-CABCVRRESA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105086	01/38/32/285013832	CXQWRCVTCMQVQX-HUUCEWRRSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	investigational biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105086	01/38/17/285013817	CXQWRCVTCMQVQX-HUUCEWRRSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	investigational biogenic
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000001570252	67/13/18/406671318	BQVUABVGYYSDCJ-ZFWWWQNUSA-N	-1	317.389	DD	1.653	3	Anodyne	high	DDAAHM	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000001570252	67/13/07/406671307	BQVUABVGYYSDCJ-ZFWWWQNUSA-N	0	317.389	DD	1.653	0	Anodyne	ref	DDAARN	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000001570254	67/31/12/406673112	BQVUABVGYYSDCJ-DZGCQCFKSA-N	-1	317.389	DD	1.653	3	Anodyne	high	DDABHM	CC(C)C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000001570254	67/31/03/406673103	BQVUABVGYYSDCJ-DZGCQCFKSA-N	0	317.389	DD	1.653	0	Anodyne	ref	DDABRN	CC(C)C[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	ZINC000001575533	67/28/28/406672828	MRRLFGAIRAUOCS-CYBMUJFWSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC(C)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	 
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1	ZINC000001576081	87/44/51/180874451	DJPCVJYIWLEUBO-HNNXBMFYSA-N	0	314.341	DD	1.715	0	Anodyne	ref	DDAARN	NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1	 
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000001576101	67/32/35/406673235	RWAYODJQGJVQGX-RISCZKNCSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000001576102	67/06/52/406670652	RWAYODJQGJVQGX-FZMZJTMJSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000001576103	87/48/34/180874834	RWAYODJQGJVQGX-BXUZGUMPSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000001576104	67/23/21/406672321	RWAYODJQGJVQGX-SMDDNHRTSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000001576111	87/47/13/180874713	YJNQRRCNDSQTQO-ZDUSSCGKSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	ZINC000001642751	31/19/90/280311990	VUYWLCHFKCFCNH-QWRGUYRKSA-N	-1	314.382	DD	1.611	0	Anodyne	ref	DDAARM	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)[O-]	 
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000001642753	31/13/75/280311375	VUYWLCHFKCFCNH-MNOVXSKESA-N	-1	314.382	DD	1.611	0	Anodyne	ref	DDABRM	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)[O-]	 
CC[C@H](C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	ZINC000001678275	67/40/08/406674008	YPXHSERXWVIZGK-FZMZJTMJSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC[C@H](C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	 
CC[C@H](C)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	ZINC000001678277	67/40/73/406674073	YPXHSERXWVIZGK-SMDDNHRTSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDABRM	CC[C@H](C)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	 
O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	ZINC000001689530	67/61/59/406676159	VSJCDPYIMBSOKN-GJZGRUSLSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCBMM	O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	 
O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	ZINC000001689530	67/61/56/406676156	VSJCDPYIMBSOKN-GJZGRUSLSA-N	-1	304.254	DD	1.186	0	Clean	ref	DDCBRM	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	 
O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	ZINC000001689531	01/60/02/285016002	VSJCDPYIMBSOKN-CABCVRRESA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCBMM	O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	ZINC000001689531	01/60/01/285016001	VSJCDPYIMBSOKN-CABCVRRESA-N	0	304.254	DD	1.186	0	Clean	ref	DDCBRN	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	ZINC000001689533	01/60/04/285016004	VSJCDPYIMBSOKN-LSDHHAIUSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2ccc([O-])cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	in-vitro
O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	ZINC000001689533	01/60/03/285016003	VSJCDPYIMBSOKN-LSDHHAIUSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	in-vitro
CCOC(=O)COc1ccc(OCC(=O)OCC)c(C(C)=O)c1	ZINC000002021202	11/01/56/352110156	ZUJCBFWOMNMMME-UHFFFAOYSA-N	0	324.329	DD	1.773	0	Anodyne	ref	DDABRN	CCOC(=O)COc1ccc(OCC(=O)OCC)c(C(C)=O)c1	 
CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000002047221	68/09/35/406680935	LZDNBBYBDGBADK-KBPBESRZSA-N	-1	303.362	DD	1.263	3	Anodyne	high	DDAAHM	CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000002047221	68/09/07/406680907	LZDNBBYBDGBADK-KBPBESRZSA-N	0	303.362	DD	1.263	0	Anodyne	ref	DDAARN	CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000002172620	44/93/05/221449305	MWOJWUBBCZRMTB-ZDUSSCGKSA-N	-1	308.334	DD	1.138	0	Anodyne	ref	DDAARM	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000002172622	68/54/57/406685457	MWOJWUBBCZRMTB-CYBMUJFWSA-N	-1	308.334	DD	1.138	0	Anodyne	ref	DDAARM	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000002384955	68/75/36/406687536	POBDBYGSGKMZPH-NSHDSACASA-N	0	314.338	DD	1.143	0	Mild	ref	DDEARN	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	 
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1	ZINC000002384970	68/68/93/406686893	UEKYKRQIAQHOOZ-KGLIPLIRSA-N	0	301.346	DD	1.032	0	Anodyne	ref	DDABRN	O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[NH2+]1	in-man endogenous
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000002386593	68/78/26/406687826	HXITWUZZHINTOM-VIFPVBQESA-N	0	314.338	DD	1.287	0	Mild	ref	DDEARN	CCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	 
CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	ZINC000002390947	92/25/54/180922554	MRRLFGAIRAUOCS-ZDUSSCGKSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	 
CC(C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	ZINC000002516179	69/12/45/406691245	CHLOOSRSKMKBDP-LBPRGKRZSA-N	0	322.361	DD	1.498	0	Anodyne	ref	DDAARN	CC(C)(C)OC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	 
CSCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O	ZINC000002556537	68/92/02/406689202	AHLVVUWWZRNUQV-IUCAKERBSA-N	-1	320.411	DD	1.222	0	Anodyne	ref	DDAARM	CSCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)[O-]	 
CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000002556554	69/10/62/406691062	HXITWUZZHINTOM-SECBINFHSA-N	0	314.338	DD	1.287	0	Mild	ref	DDEARN	CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	 
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000002556614	69/00/82/406690082	BVRPESWOSNFUCJ-LKTVYLICSA-N	-1	317.389	DD	1.653	3	Anodyne	high	DDAAHM	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000002556614	69/00/75/406690075	BVRPESWOSNFUCJ-LKTVYLICSA-N	0	317.389	DD	1.653	0	Anodyne	ref	DDAARN	CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000002556665	68/97/17/406689717	DXYQIGZZWYBXSD-GXTWGEPZSA-N	-1	301.346	DD	1.113	1	Anodyne	mid	DDABMM	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000002556665	68/97/06/406689706	DXYQIGZZWYBXSD-GXTWGEPZSA-N	0	301.346	DD	1.113	0	Anodyne	ref	DDABRN	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O	ZINC000002556695	68/98/72/406689872	YJNQRRCNDSQTQO-CYBMUJFWSA-N	-1	322.361	DD	1.528	0	Anodyne	ref	DDAARM	CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]	 
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	ZINC000002566271	93/58/93/180935893	KDQLNJPBTLIYNW-AAEUAGOBSA-N	-1	322.361	DD	1.527	0	Anodyne	ref	DDAARM	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	 
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O	ZINC000002572698	68/93/39/406689339	DXYQIGZZWYBXSD-JSGCOSHPSA-N	-1	301.346	DD	1.113	1	Anodyne	mid	DDAAMM	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O	ZINC000002572698	68/93/29/406689329	DXYQIGZZWYBXSD-JSGCOSHPSA-N	0	301.346	DD	1.113	0	Anodyne	ref	DDAARN	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)[O-]	in-man endogenous
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000003869685	05/10/96/181051096	REFJWTPEDVJJIY-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Clean	ref	DDCARM	O=C1C=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	world endogenous aggregator
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000003874317	72/11/80/406721180	IKMDFBPHZNJCSN-UHFFFAOYSA-N	-1	318.237	DD	1.694	0	Clean	ref	DDCARM	O=C1C=C([O-])C=C2OC(c3cc(O)c(O)c(O)c3)C(=O)C(O)=C12	in-man aggregator metabolite
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12	ZINC000003881558	05/24/38/181052438	YXOLAZRVSSWPPT-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Anodyne	ref	DDAARM	O=C1C=C([O-])C=C2OC(c3ccc(O)cc3O)C(=O)C(O)=C12	in-man endogenous
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	ZINC000003884188	03/31/08/275033108	ADMOXSJPOKMGFZ-UHFFFAOYSA-N	0	320.227	DD	1.931	3	Bother	high	DDBAHN	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	 
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	ZINC000003884188	03/31/04/275033104	ADMOXSJPOKMGFZ-UHFFFAOYSA-N	1	320.227	DD	1.931	0	Bother	ref	DDBARO	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH2+]CC1	 
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12	ZINC000004098600	07/24/54/181072454	SOEDEYVDCDYMMH-UHFFFAOYSA-N	-2	302.238	DD	1.988	3	Clean	high	DDCAHL	O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])ccc12	biogenic in-vivo
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12	ZINC000004098600	07/24/52/181072452	SOEDEYVDCDYMMH-UHFFFAOYSA-N	0	302.238	DD	1.988	2	Clean	low	DDCALN	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12	biogenic in-vivo
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12	ZINC000004098600	07/24/49/181072449	SOEDEYVDCDYMMH-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Clean	ref	DDCARM	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])ccc12	biogenic in-vivo
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	ZINC000004792282	15/24/95/181152495	KDQLNJPBTLIYNW-WCQYABFASA-N	-1	322.361	DD	1.527	0	Anodyne	ref	DDAARM	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	 
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O	ZINC000004792286	15/25/81/181152581	KDQLNJPBTLIYNW-YPMHNXCESA-N	-1	322.361	DD	1.527	0	Anodyne	ref	DDAARM	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-]	 
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O	ZINC000004792304	15/25/18/181152518	KDQLNJPBTLIYNW-DGCLKSJQSA-N	-1	322.361	DD	1.527	0	Anodyne	ref	DDAARM	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-]	 
CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	ZINC000004794519	15/25/14/181152514	RQLYPCLOROQBGI-ZDUSSCGKSA-N	-1	308.334	DD	1.138	0	Anodyne	ref	DDAARM	CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	 
CC(C)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	ZINC000004794523	15/28/15/181152815	RQLYPCLOROQBGI-CYBMUJFWSA-N	-1	308.334	DD	1.138	0	Anodyne	ref	DDAARM	CC(C)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	 
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1	ZINC000004899457	17/03/01/181170301	UEKYKRQIAQHOOZ-KBPBESRZSA-N	0	301.346	DD	1.032	0	Anodyne	ref	DDAARN	O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH2+]1	in-man endogenous
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12	ZINC000005784821	28/34/36/181283436	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	-1	318.237	DD	1.694	0	Clean	ref	DDCARM	O=C1C(O)=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	in-vitro biogenic
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12	ZINC000006525297	74/00/41/406740041	YRRAGUMVDQQZIY-UHFFFAOYSA-N	-2	318.237	DD	1.694	1	Clean	mid	DDCAML	O=C1C=C([O-])C([O-])=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	biogenic in-vivo
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12	ZINC000006525297	74/00/25/406740025	YRRAGUMVDQQZIY-UHFFFAOYSA-N	-1	318.237	DD	1.694	0	Clean	ref	DDCARM	O=C1C=C([O-])C(O)=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	biogenic in-vivo
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000013520048	86/25/17/406862517	ARSRJFRKVXALTF-UHFFFAOYSA-N	0	302.238	DD	1.988	2	Clean	low	DDCALN	O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)cc(O)c1-2	in-man endogenous
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000013520048	86/25/14/406862514	ARSRJFRKVXALTF-UHFFFAOYSA-N	0	302.238	DD	1.988	2	Clean	low	DDCALN	O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	in-man endogenous
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000013520048	86/25/07/406862507	ARSRJFRKVXALTF-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Clean	ref	DDCARM	O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12	in-man endogenous
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1	ZINC000019771157	03/31/52/275033152	CSQYNPKWTDSSNB-UHFFFAOYSA-N	1	319.283	DD	1.728	1	Bother	mid	DDBAMO	O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](CCO)CC1	 
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1	ZINC000019771157	03/31/51/275033151	CSQYNPKWTDSSNB-UHFFFAOYSA-N	0	319.283	DD	1.728	0	Bother	ref	DDBARN	O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1	 
C=CCOC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	ZINC000025722429	90/02/30/406900230	OSIUYHBPBBOKMJ-JTQLQIEISA-N	-1	316.354	DD	1.657	0	Mild	ref	DDEARM	C=CCOC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	 
O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2ccc(O)cc12	ZINC000048057104	08/76/47/407087647	RVFIXKXGOWFZDL-UHFFFAOYSA-N	0	302.238	DD	1.988	0	Clean	ref	DDCARN	O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2ccc(O)cc12	 
Nc1ccc(OC(=O)COCC(=O)Oc2ccc(N)cc2)cc1	ZINC000059185028	86/11/45/352861145	IJJBKVSHOIERKQ-UHFFFAOYSA-N	0	316.313	DD	1.379	0	Clean	ref	DDCBRN	Nc1ccc(OC(=O)COCC(=O)Oc2ccc(N)cc2)cc1	 
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(O)=NC1=O	ZINC000059192950	13/56/78/184135678	NIMKPKMABUXTKM-WPRPVWTQSA-N	0	314.338	DD	1.334	0	Anodyne	ref	DDABRN	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	 
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(O)=NC1=O	ZINC000059192951	13/60/71/184136071	NIMKPKMABUXTKM-WCBMZHEXSA-N	0	314.338	DD	1.334	0	Anodyne	ref	DDABRN	CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	 
O=C(CCNC(=O)OCc1ccccc1)O[C@@H]1CC(O)=NC1=O	ZINC000064219240	29/28/84/184292884	FMSDPMBKSZAEBL-LLVKDONJSA-N	0	320.301	DD	1.102	0	Anodyne	ref	DDABRN	O=C1C[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)N1	 
C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H]1CC(O)=NC1=O	ZINC000064219242	29/26/90/184292690	FMOLHLGOVAJYMK-GXSJLCMTSA-N	0	320.301	DD	1.1	0	Anodyne	ref	DDABRN	C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H]1CC(=O)NC1=O	 
C[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H]1CC(O)=NC1=O	ZINC000064219243	29/24/49/184292449	FMOLHLGOVAJYMK-MWLCHTKSSA-N	0	320.301	DD	1.1	0	Anodyne	ref	DDABRN	C[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H]1CC(=O)NC1=O	 
CSCC[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O	ZINC000064219571	29/26/02/184292602	AHLVVUWWZRNUQV-DTWKUNHWSA-N	-1	320.411	DD	1.222	0	Anodyne	ref	DDABRM	CSCC[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)[O-]	 
CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(O)=NC1=O	ZINC000064219698	29/27/63/184292763	FUNIGUBTZIWFLM-RKDXNWHRSA-N	0	314.338	DD	1.478	0	Anodyne	ref	DDABRN	CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(=O)NC1=O	 
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(O)=NC1=O	ZINC000064219700	29/25/62/184292562	FUNIGUBTZIWFLM-DTWKUNHWSA-N	0	314.338	DD	1.478	0	Anodyne	ref	DDABRN	CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(=O)NC1=O	 
CC(C)(C)OC(=O)N(CC(=O)NCC(=O)O)c1ccccc1	ZINC000064219707	29/25/19/184292519	CKOUZSCHLHWPJU-UHFFFAOYSA-N	-1	308.334	DD	1.629	0	Anodyne	ref	DDABRM	CC(C)(C)OC(=O)N(CC(=O)NCC(=O)[O-])c1ccccc1	 
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O[C@@H]1CC(O)=NC1=O	ZINC000064219709	29/26/31/184292631	SNZJUSWCTUVMKZ-DTWKUNHWSA-N	0	312.322	DD	1.184	0	Anodyne	ref	DDABRN	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O[C@@H]1CC(=O)NC1=O	 
CS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O	ZINC000071404891	92/21/61/331922161	ARCNBQJZYJTIIV-UHFFFAOYSA-N	-1	318.306	DD	1.277	0	Clean	ref	DDCBRM	CS(=O)(=O)c1cc2c(c(O)c1[O-])C(=O)c1ccccc1C2=O	 
CC[C@@H](C(=O)O)n1c(Br)nc2c(N)ncnc21	ZINC000095627361	91/24/02/353912402	FBDPNKFTCUJGJP-BYPYZUCNSA-N	-1	300.116	DD	1.207	0	Anodyne	ref	DDABRM	CC[C@@H](C(=O)[O-])n1c(Br)nc2c(N)ncnc21	 
CC[C@H](C(=O)O)n1c(Br)nc2c(N)ncnc21	ZINC000095627362	91/27/57/353912757	FBDPNKFTCUJGJP-SCSAIBSYSA-N	-1	300.116	DD	1.207	0	Anodyne	ref	DDABRM	CC[C@H](C(=O)[O-])n1c(Br)nc2c(N)ncnc21	 
COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1O	ZINC000095682042	38/31/64/185383164	WTLMSGGYGXMVQD-UHFFFAOYSA-N	-1	314.219	DD	1.744	1	Anodyne	mid	DDAAMM	COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c([O-])cc1=O	 
COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1O	ZINC000095682042	38/31/63/185383163	WTLMSGGYGXMVQD-UHFFFAOYSA-N	-1	314.219	DD	1.744	0	Anodyne	ref	DDAARM	COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1[O-]	 
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000100018343	30/69/92/407306992	CXQWRCVTCMQVQX-LSDHHAIUSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	investigational biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000100018343	30/69/90/407306990	CXQWRCVTCMQVQX-LSDHHAIUSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	investigational biogenic
O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	ZINC000100058917	01/59/51/285015951	VSJCDPYIMBSOKN-HUUCEWRRSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCBMM	O=C1c2ccc([O-])cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	 
O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	ZINC000100058917	01/59/50/285015950	VSJCDPYIMBSOKN-HUUCEWRRSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCBRN	O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O	 
COC(=O)/C=C/c1ccc(C(=O)OC)c(C(=O)OC)c1OC	ZINC000143701763	15/18/87/354151887	WDTQULWDKIPSDG-SOFGYWHQSA-N	0	308.286	DD	1.455	0	Anodyne	ref	DDABRN	COC(=O)/C=C/c1ccc(C(=O)OC)c(C(=O)OC)c1OC	 
O=C(O)COC(=O)[C@@H]1CCn2c(C(=O)c3ccccc3)ccc21	ZINC000247426951	46/98/75/408469875	SSXNNQOVFJZUAT-GFCCVEGCSA-N	-1	313.309	DD	1.834	0	Anodyne	ref	DDABRM	O=C([O-])COC(=O)[C@@H]1CCn2c(C(=O)c3ccccc3)ccc21	 
O=C(O)COC(=O)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21	ZINC000247426954	66/98/86/202669886	SSXNNQOVFJZUAT-LBPRGKRZSA-N	-1	313.309	DD	1.834	0	Anodyne	ref	DDABRM	O=C([O-])COC(=O)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21	 
CC(=O)Oc1ccccc1C(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)O	ZINC000253488365	45/60/25/407456025	AJKFRUOUFGUWKO-BDAKNGLRSA-N	-1	324.285	DD	1.173	0	Anodyne	ref	DDABRM	CC(=O)Oc1ccccc1C(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)[O-]	 
CC(=O)Oc1ccccc1C(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)O	ZINC000253488366	89/36/51/202893651	AJKFRUOUFGUWKO-DTWKUNHWSA-N	-1	324.285	DD	1.173	0	Anodyne	ref	DDABRM	CC(=O)Oc1ccccc1C(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)[O-]	 
CC(=O)Oc1ccccc1C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O	ZINC000253488367	89/32/97/202893297	AJKFRUOUFGUWKO-IUCAKERBSA-N	-1	324.285	DD	1.173	0	Anodyne	ref	DDABRM	CC(=O)Oc1ccccc1C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)[O-]	 
CC(=O)Oc1ccccc1C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O	ZINC000253488368	45/61/87/407456187	AJKFRUOUFGUWKO-RKDXNWHRSA-N	-1	324.285	DD	1.173	0	Anodyne	ref	DDABRM	CC(=O)Oc1ccccc1C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)[O-]