COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12	ZINC000001681500	51/75/50/173517550	AZKVWQKMDGGDSV-BCMRRPTOSA-N	0	226.228	BB	-0.053	0	Anodyne	ref	BBAARN	COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12	in-man endogenous
C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1	ZINC000003798087	42/70/81/176427081	HWMMWMJBUOCCFZ-XYEXOTNWSA-N	0	216.233	BB	-0.649	0	Anodyne	ref	BBAARN	C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1	in-vitro biogenic
CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	ZINC000005160195	27/80/54/188278054	QVMUHZHZYCDMAI-RYUDHWBXSA-N	0	236.223	BB	-0.006	0	Reactive	ref	BBGARN	CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	in-man endogenous
C[C@@H]1CCC(=O)C[C@H](O)[C@H](O)CC(=O)O1	ZINC000013384993	06/09/88/176060988	JTOYXZZLKBAIEJ-BWVDBABLSA-N	0	216.233	BB	-0.217	0	Anodyne	ref	BBAARN	C[C@@H]1CCC(=O)C[C@H](O)[C@H](O)CC(=O)O1	in-vitro biogenic
C[C@@H]1CCC(=O)C[C@@H](O)[C@H](O)CC(=O)O1	ZINC000013384995	06/11/39/176061139	JTOYXZZLKBAIEJ-FTLITQJKSA-N	0	216.233	BB	-0.217	0	Anodyne	ref	BBAARN	C[C@@H]1CCC(=O)C[C@@H](O)[C@H](O)CC(=O)O1	in-vitro biogenic
O=C(N[C@H](CO)C(=O)O)c1ccccc1O	ZINC000014696227	32/39/36/182323936	SAEFXOJAEDXDBM-SSDOTTSWSA-N	-2	225.2	BB	-0.433	3	Anodyne	high	BBAAHL	O=C(N[C@H](CO)C(=O)[O-])c1ccccc1[O-]	in-vitro biogenic
O=C(N[C@H](CO)C(=O)O)c1ccccc1O	ZINC000014696227	32/39/33/182323933	SAEFXOJAEDXDBM-SSDOTTSWSA-N	-1	225.2	BB	-0.433	0	Anodyne	ref	BBAARM	O=C(N[C@H](CO)C(=O)[O-])c1ccccc1O	in-vitro biogenic
C[C@@H]1CCC(=O)C[C@@H](O)[C@@H](O)CC(=O)O1	ZINC000014922231	06/11/36/176061136	JTOYXZZLKBAIEJ-VDAHYXPESA-N	0	216.233	BB	-0.217	0	Anodyne	ref	BBAARN	C[C@@H]1CCC(=O)C[C@@H](O)[C@@H](O)CC(=O)O1	in-vitro biogenic
C[C@@H]1CCC(=O)C[C@H](O)[C@@H](O)CC(=O)O1	ZINC000014922237	06/11/69/176061169	JTOYXZZLKBAIEJ-YEPSODPASA-N	0	216.233	BB	-0.217	0	Anodyne	ref	BBAARN	C[C@@H]1CCC(=O)C[C@H](O)[C@@H](O)CC(=O)O1	in-vitro biogenic
CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O	ZINC000035079158	11/13/37/188111337	CSRXCVLPMJBQIM-YUMQZZPRSA-N	-1	242.275	BB	-0.119	0	Anodyne	ref	BBAARM	CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC1=O	in-vitro biogenic
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@@]2(C)O[C@H]2[C@@H]1O	ZINC000035466117	17/05/16/384170516	OUGZTEBDFKLHPZ-WSOSLHDDSA-N	0	240.255	BB	-0.448	0	Mild	ref	BBEBRN	CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@@]2(C)O[C@H]2[C@@H]1O	in-vitro biogenic
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@]2(C)O[C@@H]2[C@@H]1O	ZINC000035466119	78/42/51/387784251	OUGZTEBDFKLHPZ-CDPPZIPSSA-N	0	240.255	BB	-0.448	0	Mild	ref	BBEARN	CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@]2(C)O[C@@H]2[C@@H]1O	in-vitro biogenic
COC(=O)[C@@H](NC(=O)[C@@H](C)O)C(C)C	ZINC000036467088	15/61/30/361156130	WDKOBPGTYYAAKJ-RQJHMYQMSA-N	0	203.238	BB	-0.319	0	Anodyne	ref	BBAARN	COC(=O)[C@@H](NC(=O)[C@@H](C)O)C(C)C	in-vitro biogenic
COC(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C	ZINC000036467089	70/87/28/173708728	WDKOBPGTYYAAKJ-BQBZGAKWSA-N	0	203.238	BB	-0.319	0	Anodyne	ref	BBAARN	COC(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C	in-vitro biogenic
C/C=C/[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O	ZINC000049181664	32/73/99/188327399	HKZCFYIVMLZKKX-DFKMXIEUSA-N	0	242.227	BB	-0.798	0	Anodyne	ref	BBABRN	C/C=C/[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O	in-vitro biogenic
C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O	ZINC000049181667	07/56/70/358075670	HKZCFYIVMLZKKX-IDUJRLLXSA-N	0	242.227	BB	-0.798	0	Anodyne	ref	BBAARN	C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O	in-vitro biogenic
C/C=C/[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@@H]1O	ZINC000049181670	60/13/79/344601379	HKZCFYIVMLZKKX-ZPENFZAYSA-N	0	242.227	BB	-0.798	0	Anodyne	ref	BBABRN	C/C=C/[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@@H]1O	in-vitro biogenic
C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@@H]1O	ZINC000049181674	07/56/36/358075636	HKZCFYIVMLZKKX-JHZUGUMCSA-N	0	242.227	BB	-0.798	0	Anodyne	ref	BBAARN	C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@@H]1O	in-vitro biogenic
C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@H]1O	ZINC000136964760	54/91/38/518549138	HKZCFYIVMLZKKX-CGBCWQHISA-N	0	242.227	BB	-0.798	0	Anodyne	ref	BBAARN	C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@H]1O	in-vitro biogenic
C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@H](O)CC(=O)O1	ZINC000143132041	71/32/46/290713246	BVFFUSVHPGHUFQ-OKVNLACZSA-N	0	214.217	BB	-0.392	0	Mild	ref	BBEARN	C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@H](O)CC(=O)O1	in-vitro biogenic
COC(=O)[C@H](NC(=O)[C@@H](C)O)C(C)C	ZINC000214847690	47/98/96/387479896	WDKOBPGTYYAAKJ-RNFRBKRXSA-N	0	203.238	BB	-0.319	0	Anodyne	ref	BBAARN	COC(=O)[C@H](NC(=O)[C@@H](C)O)C(C)C	in-vitro biogenic
COC(=O)[C@H](NC(=O)[C@H](C)O)C(C)C	ZINC000214847742	48/02/83/387480283	WDKOBPGTYYAAKJ-NKWVEPMBSA-N	0	203.238	BB	-0.319	0	Anodyne	ref	BBAARN	COC(=O)[C@H](NC(=O)[C@H](C)O)C(C)C	in-vitro biogenic
CC(C)C[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O	ZINC000220160890	40/78/83/384407883	CSRXCVLPMJBQIM-HTQZYQBOSA-N	-1	242.275	BB	-0.119	0	Anodyne	ref	BBAARM	CC(C)C[C@H]1NC(=O)[C@@H](CCC(=O)[O-])NC1=O	in-vitro biogenic
CC(C)C[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O	ZINC000220160960	40/83/55/384408355	CSRXCVLPMJBQIM-SFYZADRCSA-N	-1	242.275	BB	-0.119	0	Anodyne	ref	BBAARM	CC(C)C[C@@H]1NC(=O)[C@@H](CCC(=O)[O-])NC1=O	in-vitro biogenic
CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC1=O	ZINC000220161024	40/73/96/384407396	CSRXCVLPMJBQIM-JGVFFNPUSA-N	-1	242.275	BB	-0.119	0	Anodyne	ref	BBAARM	CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)[O-])NC1=O	in-vitro biogenic
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@]2(C)O[C@@H]2[C@H]1O	ZINC000253388753	12/70/59/135127059	OUGZTEBDFKLHPZ-FOKACVKASA-N	0	240.255	BB	-0.448	0	Mild	ref	BBEBRN	CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@]2(C)O[C@@H]2[C@H]1O	in-vitro biogenic
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@@H]1O[C@@H]1[C@@H]2O	ZINC000253390060	12/68/03/135126803	SRPYFEBUZUGTPY-RZRNDDITSA-N	0	242.271	BB	-0.654	0	Mild	ref	BBEBRN	CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@@H]1O[C@@H]1[C@@H]2O	in-vitro biogenic
CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@@H]1O[C@@H]1[C@H]2O	ZINC000253390062	12/70/98/135127098	SRPYFEBUZUGTPY-WQYKBWOOSA-N	0	242.271	BB	-0.654	0	Mild	ref	BBEBRN	CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@@H]1O[C@@H]1[C@H]2O	in-vitro biogenic
C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O	ZINC000253390525	12/68/66/135126866	HKZCFYIVMLZKKX-UJBZVCMSSA-N	0	242.227	BB	-0.798	0	Anodyne	ref	BBABRN	C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O	in-vitro biogenic
C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@H](O)CC(=O)O1	ZINC000514287751	40/02/91/384400291	BVFFUSVHPGHUFQ-KGYWGRSSSA-N	0	214.217	BB	-0.392	0	Anodyne	ref	BBAARN	C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@H](O)CC(=O)O1	in-vitro biogenic
C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@H]2[C@@H](O)CC(=O)O1	ZINC000514287752	40/00/53/384400053	BVFFUSVHPGHUFQ-TUANLGNYSA-N	0	214.217	BB	-0.392	0	Anodyne	ref	BBAARN	C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@H]2[C@@H](O)CC(=O)O1	in-vitro biogenic
C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@H]2[C@H](O)CC(=O)O1	ZINC000514287753	40/19/31/384401931	BVFFUSVHPGHUFQ-XCMRCMEFSA-N	0	214.217	BB	-0.392	0	Anodyne	ref	BBAARN	C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@H]2[C@H](O)CC(=O)O1	in-vitro biogenic
COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@H]1OC	ZINC000514288129	40/30/63/384403063	PQHLYDVQONASLU-AQXIBQBTSA-N	0	226.228	BB	-0.009	0	Mild	ref	BBEARN	COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@H]1OC	in-vitro biogenic
COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@@H]1OC	ZINC000514288130	40/34/71/384403471	PQHLYDVQONASLU-HCCYBDGZSA-N	0	226.228	BB	-0.009	0	Mild	ref	BBEARN	COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@@H]1OC	in-vitro biogenic
COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@@H]1OC	ZINC000514288131	40/29/98/384402998	PQHLYDVQONASLU-RBCJOGGLSA-N	0	226.228	BB	-0.009	0	Mild	ref	BBEARN	COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@@H]1OC	in-vitro biogenic
COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@H]1OC	ZINC000514288132	40/35/35/384403535	PQHLYDVQONASLU-UMVCZCLVSA-N	0	226.228	BB	-0.009	0	Mild	ref	BBEARN	COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@H]1OC	in-vitro biogenic
COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@H]1O	ZINC000604378748	12/00/59/350120059	BFUDIGWQGVQLKO-AUYFGZFJSA-N	0	212.201	BB	-0.663	0	Mild	ref	BBEBRN	COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@H]1O	 
COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@@H]1O	ZINC000604378749	12/03/21/350120321	BFUDIGWQGVQLKO-SFQDRPESSA-N	0	212.201	BB	-0.663	0	Mild	ref	BBEBRN	COC(=O)/C=C/[C@]1(O)C=CC(=O)C[C@@H]1O	 
COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@@H]1O	ZINC000604378750	12/04/64/350120464	BFUDIGWQGVQLKO-TZGNRLRUSA-N	0	212.201	BB	-0.663	0	Mild	ref	BBEBRN	COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@@H]1O	 
COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@H]1O	ZINC000604378751	12/02/48/350120248	BFUDIGWQGVQLKO-VYODUFISSA-N	0	212.201	BB	-0.663	0	Mild	ref	BBEBRN	COC(=O)/C=C/[C@@]1(O)C=CC(=O)C[C@H]1O	 
CC(C)CC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	ZINC000604381347	12/11/99/350121199	MBGJKCOJAAXZCG-BEWSIZLOSA-N	0	248.275	BB	-0.597	0	Anodyne	ref	BBABRN	CC(C)CC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O