CC(=O)Oc1ccccc1C(=O)O	ZINC000000000053	29/63/78/166296378	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	-1	180.159	AD	1.31	0	Anodyne	ref	ADAARM	CC(=O)Oc1ccccc1C(=O)[O-]	fda biogenic
CC(=O)Nc1ccc(C(=O)O)cc1	ZINC000000000226	20/57/21/171205721	QCXJEYYXVJIFCE-UHFFFAOYSA-N	-1	179.175	AD	1.343	0	Anodyne	ref	ADAARM	CC(=O)Nc1ccc(C(=O)[O-])cc1	world
N[C@H](Cc1ccc(Cl)cc1)C(=O)O	ZINC000000000290	26/79/47/169267947	NIGWMJHCCYYCSF-MRVPVSSYSA-N	0	199.637	AD	1.294	0	Anodyne	ref	ADAARN	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-]	in-man
COC(=O)c1ccccc1O	ZINC000000000490	13/34/55/168133455	OSWPMRLSEDHDFF-UHFFFAOYSA-N	0	152.149	AD	1.179	0	Anodyne	ref	ADAARN	COC(=O)c1ccccc1O	in-man endogenous
O=C(O)c1ccccc1	ZINC000000001011	92/38/34/342923834	WPYMKLBDIGXBTP-UHFFFAOYSA-N	-1	122.123	AD	1.385	0	Anodyne	ref	ADAARM	O=C([O-])c1ccccc1	fda endogenous
CCOC(=O)n1ccn(C)c1=S	ZINC000000001091	37/68/09/167376809	CFOYWRHIYXMDOT-UHFFFAOYSA-N	0	186.236	AD	1.561	0	Anodyne	ref	ADAARN	CCOC(=O)n1ccn(C)c1=S	world
CN1C(=O)CC[C@@H]1c1cccnc1	ZINC000000001217	92/36/04/342923604	UIKROCXWUNQSPJ-SECBINFHSA-N	0	176.219	AD	1.375	0	Anodyne	ref	ADAARN	CN1C(=O)CC[C@@H]1c1cccnc1	world biogenic
CC(=O)Oc1c(C)cccc1C(=O)O	ZINC000000001221	29/38/04/166293804	XRBMKGUDDJPAMH-UHFFFAOYSA-N	-1	194.186	AD	1.619	0	Anodyne	ref	ADAARM	CC(=O)Oc1c(C)cccc1C(=O)[O-]	in-vitro
CCOc1ccccc1C(N)=O	ZINC000000001384	26/83/33/351268333	SBNKFTQSBPKMBZ-UHFFFAOYSA-N	0	165.192	AD	1.184	0	Anodyne	ref	ADAARN	CCOc1ccccc1C(N)=O	in-man
CCOC(=O)c1ccc(O)cc1	ZINC000000001392	37/14/82/167371482	NUVBSKCKDOMJSU-UHFFFAOYSA-N	-1	166.176	AD	1.569	3	Anodyne	high	ADAAHM	CCOC(=O)c1ccc([O-])cc1	in-man endogenous
CCOC(=O)c1ccc(O)cc1	ZINC000000001392	37/14/78/167371478	NUVBSKCKDOMJSU-UHFFFAOYSA-N	0	166.176	AD	1.569	0	Anodyne	ref	ADAARN	CCOC(=O)c1ccc(O)cc1	in-man endogenous
CCC(=O)c1c(O)cc(O)cc1O	ZINC000000001454	92/35/58/342923558	PTHLEKANMPKYDB-UHFFFAOYSA-N	-1	182.175	AD	1.396	3	Anodyne	high	ADAAHM	CCC(=O)c1c(O)cc([O-])cc1O	world
CCC(=O)c1c(O)cc(O)cc1O	ZINC000000001454	92/35/55/342923555	PTHLEKANMPKYDB-UHFFFAOYSA-N	0	182.175	AD	1.396	0	Anodyne	ref	ADAARN	CCC(=O)c1c(O)cc(O)cc1O	world
Cc1cccc(C(=O)O)c1O	ZINC000000001548	92/37/49/342923749	WHSXTWFYRGOBGO-UHFFFAOYSA-N	-1	152.149	AD	1.399	0	Anodyne	ref	ADAARM	Cc1cccc(C(=O)[O-])c1O	world
O=C(O)c1ccccc1O	ZINC000000001554	99/09/84/170990984	YGSDEFSMJLZEOE-UHFFFAOYSA-N	-1	138.122	AD	1.09	0	Anodyne	ref	ADAARM	O=C([O-])c1ccccc1O	fda metabolite
COc1ccc(O)cc1	ZINC000000001684	99/05/95/170990595	NWVVVBRKAWDGAB-UHFFFAOYSA-N	0	124.139	AD	1.401	0	Anodyne	ref	ADAARN	COc1ccc(O)cc1	in-man endogenous
CC(=O)Nc1cccc(O)c1	ZINC000000001691	92/35/50/342923550	QLNWXBAGRTUKKI-UHFFFAOYSA-N	0	151.165	AD	1.351	0	Anodyne	ref	ADAARN	CC(=O)Nc1cccc(O)c1	world
COC(=O)c1ccc(O)cc1	ZINC000000001712	41/09/40/574410940	LXCFILQKKLGQFO-UHFFFAOYSA-N	-1	152.149	AD	1.179	3	Anodyne	high	ADAAHM	COC(=O)c1ccc([O-])cc1	in-man endogenous
COC(=O)c1ccc(O)cc1	ZINC000000001712	41/09/39/574410939	LXCFILQKKLGQFO-UHFFFAOYSA-N	-1	152.149	AD	1.179	0	Anodyne	ref	ADAARM	COC(=O)c1ccc(O)cc1	in-man endogenous
Cc1nccnc1N1CCCCC1	ZINC000000001742	17/77/38/132177738	BJHCGMHPEKLROM-UHFFFAOYSA-N	0	177.251	AD	1.775	0	Anodyne	ref	ADAARN	Cc1nccnc1N1CCCCC1	in-man
CCN(CC)C(=O)c1cccnc1	ZINC000000001814	16/45/81/167164581	NCYVXEGFNDZQCU-UHFFFAOYSA-N	0	178.235	AD	1.564	0	Anodyne	ref	ADAARN	CCN(CC)C(=O)c1cccnc1	in-man
CCC(=O)c1ccc(O)cc1	ZINC000000001890	92/37/01/342923701	RARSHUDCJQSEFJ-UHFFFAOYSA-N	-1	150.177	AD	1.985	1	Anodyne	mid	ADAAMM	CCC(=O)c1ccc([O-])cc1	world
CCC(=O)c1ccc(O)cc1	ZINC000000001890	92/36/99/342923699	RARSHUDCJQSEFJ-UHFFFAOYSA-N	0	150.177	AD	1.985	0	Anodyne	ref	ADAARN	CCC(=O)c1ccc(O)cc1	world
COc1ccc(C(C)=O)c(O)c1	ZINC000000001906	24/65/83/168246583	UILPJVPSNHJFIK-UHFFFAOYSA-N	0	166.176	AD	1.603	0	Anodyne	ref	ADAARN	COc1ccc(C(C)=O)c(O)c1	in-vitro biogenic
CC1(O)CCC(C(C)(C)O)CC1	ZINC000000002137	92/37/18/342923718	RBNWAMSGVWEHFP-UHFFFAOYSA-N	0	172.268	AD	1.698	0	Anodyne	ref	ADAARN	CC1(O)CCC(C(C)(C)O)CC1	world endogenous
O=c1oc2cc(O)ccc2s1	ZINC000000002181	92/36/23/342923623	SLYPOVJCSQHITR-UHFFFAOYSA-N	0	168.173	AD	1.56	1	Anodyne	mid	ADAAMN	O=c1oc2cc(O)ccc2s1	world
O=c1oc2cc(O)ccc2s1	ZINC000000002181	92/36/22/342923622	SLYPOVJCSQHITR-UHFFFAOYSA-N	-1	168.173	AD	1.56	0	Anodyne	ref	ADAARM	O=c1oc2cc([O-])ccc2s1	world
CCCC(CCC)C(N)=O	ZINC000000002238	92/35/46/342923546	OMOMUFTZPTXCHP-UHFFFAOYSA-N	0	143.23	AD	1.688	0	Anodyne	ref	ADAARN	CCCC(CCC)C(N)=O	in-man
Cc1nc(C)c(C)nc1C	ZINC000000004042	92/37/92/342923792	FINHMKGKINIASC-UHFFFAOYSA-N	0	136.198	AD	1.71	0	Anodyne	ref	ADAARN	Cc1nc(C)c(C)nc1C	in-man endogenous
Clc1cccc(N2CCNCC2)c1	ZINC000000004285	17/77/61/132177761	VHFVKMTVMIZMIK-UHFFFAOYSA-N	0	196.681	AD	1.75	3	Anodyne	high	ADAAHN	Clc1cccc(N2CCNCC2)c1	world
Clc1cccc(N2CCNCC2)c1	ZINC000000004285	17/77/60/132177760	VHFVKMTVMIZMIK-UHFFFAOYSA-N	0	196.681	AD	1.75	0	Anodyne	ref	ADAARN	Clc1cccc(N2CC[NH2+]CC2)c1	world
NCC1(CC(=O)O)CCCCC1	ZINC000000004949	92/37/07/342923707	UGJMXCAKCUNAIE-UHFFFAOYSA-N	0	171.24	AD	1.37	0	Anodyne	ref	ADAARN	[NH3+]CC1(CC(=O)[O-])CCCCC1	fda
CC1(C)CC(O)CC(C)(C)N1O	ZINC000000005575	66/93/87/166669387	CSGAUKGQUCHWDP-UHFFFAOYSA-N	0	173.256	AD	1.389	0	Anodyne	ref	ADAARN	CC1(C)CC(O)CC(C)(C)N1O	in-vitro
Oc1cccc2cccnc12	ZINC000000008492	26/79/40/351267940	MCJGNVYPOGVAJF-UHFFFAOYSA-N	0	145.161	AD	1.94	0	Anodyne	ref	ADAARN	Oc1cccc2cccnc12	fda metabolite
C[C@H]1O[C@]2(CS1)CN1CCC2CC1	ZINC000000008699	92/42/77/342924277	WUTYZMFRCNBCHQ-WPRPVWTQSA-N	0	199.319	AD	1.56	3	Anodyne	high	ADAAHN	C[C@H]1O[C@]2(CS1)CN1CCC2CC1	in-man
C[C@H]1O[C@]2(CS1)CN1CCC2CC1	ZINC000000008699	92/42/75/342924275	WUTYZMFRCNBCHQ-WPRPVWTQSA-N	1	199.319	AD	1.56	0	Anodyne	ref	ADAARO	C[C@H]1O[C@]2(CS1)C[NH+]1CCC2CC1	in-man
C1COC(NC(C2CC2)C2CC2)=N1	ZINC000000009708	92/41/28/342924128	CQXADFVORZEARL-UHFFFAOYSA-N	1	180.251	AD	1.151	1	Anodyne	mid	ADAAMO	C1COC(NC(C2CC2)C2CC2)=[NH+]1	world
C1COC(NC(C2CC2)C2CC2)=N1	ZINC000000009708	92/41/26/342924126	CQXADFVORZEARL-UHFFFAOYSA-N	0	180.251	AD	1.151	0	Anodyne	ref	ADAARN	C1COC(NC(C2CC2)C2CC2)=N1	world
C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	ZINC000000010163	26/79/85/351267985	WUTYZMFRCNBCHQ-PSASIEDQSA-N	0	199.319	AD	1.56	3	Anodyne	high	ADAAHN	C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	fda
C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	ZINC000000010163	26/79/80/351267980	WUTYZMFRCNBCHQ-PSASIEDQSA-N	1	199.319	AD	1.56	0	Anodyne	ref	ADAARO	C[C@@H]1O[C@@]2(CS1)C[NH+]1CCC2CC1	fda
C[C@H]1O[C@@]2(CS1)CN1CCC2CC1	ZINC000000010164	92/41/80/342924180	WUTYZMFRCNBCHQ-WCBMZHEXSA-N	0	199.319	AD	1.56	3	Anodyne	high	ADAAHN	C[C@H]1O[C@@]2(CS1)CN1CCC2CC1	fda
C[C@H]1O[C@@]2(CS1)CN1CCC2CC1	ZINC000000010164	92/41/78/342924178	WUTYZMFRCNBCHQ-WCBMZHEXSA-N	1	199.319	AD	1.56	0	Anodyne	ref	ADAARO	C[C@H]1O[C@@]2(CS1)C[NH+]1CCC2CC1	fda
O=C(O)/C=C/c1ccc(O)cc1	ZINC000000039811	33/44/84/169334484	NGSWKAQJJWESNS-ZZXKWVIFSA-N	-1	164.16	AD	1.49	0	Anodyne	ref	ADAARM	O=C([O-])/C=C/c1ccc(O)cc1	in-man endogenous
COC(=O)N=c1[nH]c2ccccc2[nH]1	ZINC000000043475	10/14/70/168101470	TWFZGCMQGLPBSX-UHFFFAOYSA-N	0	191.19	AD	1.163	0	Anodyne	ref	ADAARN	COC(=O)Nc1nc2ccccc2[nH]1	investigational endogenous
O=C(O)CCc1nc2ccccc2[nH]1	ZINC000000051581	34/04/60/169340460	XYWJNTOURDMTPI-UHFFFAOYSA-N	-1	190.202	AD	1.58	0	Anodyne	ref	ADAARM	O=C([O-])CCc1nc2ccccc2[nH]1	world
NC[C@H](CC(=O)O)c1ccccc1	ZINC000000052604	21/18/27/169211827	DAFOCGYVTAOKAJ-VIFPVBQESA-N	0	179.219	AD	1.204	0	Anodyne	ref	ADAARN	[NH3+]C[C@H](CC(=O)[O-])c1ccccc1	in-vitro
NC[C@@H](CC(=O)O)c1ccccc1	ZINC000000052605	20/19/23/169201923	DAFOCGYVTAOKAJ-SECBINFHSA-N	0	179.219	AD	1.204	0	Anodyne	ref	ADAARN	[NH3+]C[C@@H](CC(=O)[O-])c1ccccc1	in-vitro
NCCc1c[nH]c2ccc(O)cc12	ZINC000000057058	19/68/00/169196800	QZAYGJVTTNCVMB-UHFFFAOYSA-N	1	176.219	AD	1.375	0	Anodyne	ref	ADAARO	[NH3+]CCc1c[nH]c2ccc(O)cc12	in-man endogenous
COc1cc2ccc(=O)oc2cc1O	ZINC000000057733	24/04/74/168240474	RODXRVNMMDRFIK-UHFFFAOYSA-N	-1	192.17	AD	1.507	3	Anodyne	high	ADAAHM	COc1cc2ccc(=O)oc2cc1[O-]	in-man aggregator endogenous
COc1cc2ccc(=O)oc2cc1O	ZINC000000057733	24/04/71/168240471	RODXRVNMMDRFIK-UHFFFAOYSA-N	0	192.17	AD	1.507	0	Anodyne	ref	ADAARN	COc1cc2ccc(=O)oc2cc1O	in-man aggregator endogenous
O=C(O)c1cc(=O)c2ccccc2o1	ZINC000000057734	35/57/76/169355776	RVMGXWBCQGAWBR-UHFFFAOYSA-N	-1	190.154	AD	1.491	0	Anodyne	ref	ADAARM	O=C([O-])c1cc(=O)c2ccccc2o1	world
O=c1ccc2ccc(O)c(O)c2o1	ZINC000000057753	26/98/02/351269802	ATEFPOUAMCWAQS-UHFFFAOYSA-N	-1	178.143	AD	1.204	3	Clean	high	ADCAHM	O=c1ccc2ccc([O-])c(O)c2o1	in-vitro biogenic
O=c1ccc2ccc(O)c(O)c2o1	ZINC000000057753	26/97/95/351269795	ATEFPOUAMCWAQS-UHFFFAOYSA-N	0	178.143	AD	1.204	0	Clean	ref	ADCARN	O=c1ccc2ccc(O)c(O)c2o1	in-vitro biogenic
O=c1ccc2cc(O)c(O)cc2o1	ZINC000000057908	26/90/81/351269081	ILEDWLMCKZNDJK-UHFFFAOYSA-N	-1	178.143	AD	1.204	1	Clean	mid	ADCAMM	O=c1ccc2cc(O)c([O-])cc2o1	in-man endogenous
O=c1ccc2cc(O)c(O)cc2o1	ZINC000000057908	26/90/77/351269077	ILEDWLMCKZNDJK-UHFFFAOYSA-N	0	178.143	AD	1.204	0	Clean	ref	ADCARN	O=c1ccc2cc(O)c(O)cc2o1	in-man endogenous
O=c1ccc2ccc(O)cc2o1	ZINC000000058111	26/92/43/351269243	ORHBXUUXSCNDEV-UHFFFAOYSA-N	-1	162.144	AD	1.499	1	Anodyne	mid	ADAAMM	O=c1ccc2ccc([O-])cc2o1	in-man aggregator endogenous
O=c1ccc2ccc(O)cc2o1	ZINC000000058111	26/92/37/351269237	ORHBXUUXSCNDEV-UHFFFAOYSA-N	0	162.144	AD	1.499	0	Anodyne	ref	ADAARN	O=c1ccc2ccc(O)cc2o1	in-man aggregator endogenous
Cc1cc(=O)oc2cc(O)ccc12	ZINC000000058121	92/54/66/342925466	HSHNITRMYYLLCV-UHFFFAOYSA-N	-1	176.171	AD	1.807	1	Anodyne	mid	ADAAMM	Cc1cc(=O)oc2cc([O-])ccc12	in-man metabolite
Cc1cc(=O)oc2cc(O)ccc12	ZINC000000058121	92/54/64/342925464	HSHNITRMYYLLCV-UHFFFAOYSA-N	0	176.171	AD	1.807	0	Anodyne	ref	ADAARN	Cc1cc(=O)oc2cc(O)ccc12	in-man metabolite
O=C(O)/C=C/c1ccc(O)c(O)c1	ZINC000000058172	33/46/83/169334683	QAIPRVGONGVQAS-DUXPYHPUSA-N	-1	180.159	AD	1.196	0	Clean	ref	ADCARM	O=C([O-])/C=C/c1ccc(O)c(O)c1	in-man endogenous
CC1=CC(=O)c2c(O)cccc2C1=O	ZINC000000058187	92/54/30/342925430	VCMMXZQDRFWYSE-UHFFFAOYSA-N	-1	188.182	AD	1.718	3	Mild	high	ADEAHM	CC1=CC(=O)c2c([O-])cccc2C1=O	biogenic in-vivo
CC1=CC(=O)c2c(O)cccc2C1=O	ZINC000000058187	92/54/27/342925427	VCMMXZQDRFWYSE-UHFFFAOYSA-N	0	188.182	AD	1.718	0	Mild	ref	ADEARN	CC1=CC(=O)c2c(O)cccc2C1=O	biogenic in-vivo
Cc1cc(C#N)c(N)s1	ZINC000000058199	92/54/47/342925447	YGXADLPRHBRTPG-UHFFFAOYSA-N	0	138.195	AD	1.51	0	Mild	ref	ADEARN	Cc1cc(C#N)c(N)s1	in-vitro
COc1cc(/C=C/C(=O)O)ccc1O	ZINC000000058258	22/77/33/168227733	KSEBMYQBYZTDHS-HWKANZROSA-N	-1	194.186	AD	1.499	0	Anodyne	ref	ADAARM	COc1cc(/C=C/C(=O)[O-])ccc1O	in-man endogenous
Cn1nc(C(=O)O)c2ccccc21	ZINC000000058277	06/21/51/169062151	OVVDFORZEGKEJM-UHFFFAOYSA-N	-1	176.175	AD	1.272	0	Anodyne	ref	ADAARM	Cn1nc(C(=O)[O-])c2ccccc21	in-vitro
Cc1cc(=O)n(-c2ccccc2)n1C	ZINC000000061044	92/54/89/342925489	VEQOALNAAJBPNY-UHFFFAOYSA-N	0	188.23	AD	1.484	0	Anodyne	ref	ADAARN	Cc1cc(=O)n(-c2ccccc2)n1C	world
O=c1ccc2ccccc2o1	ZINC000000074709	42/04/30/169420430	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	0	146.145	AD	1.793	0	Anodyne	ref	ADAARN	O=c1ccc2ccccc2o1	world biogenic
NNc1ccc(Cl)cc1	ZINC000000088600	23/75/19/169237519	XXNOGQJZAOXWAQ-UHFFFAOYSA-N	0	142.589	AD	1.626	0	Anodyne	ref	ADAARN	NNc1ccc(Cl)cc1	in-vitro
NCCc1c[nH]c2ccccc12	ZINC000000120144	19/66/19/169196619	APJYDQYYACXCRM-UHFFFAOYSA-N	1	160.22	AD	1.669	0	Anodyne	ref	ADAARO	[NH3+]CCc1c[nH]c2ccccc12	in-man endogenous
c1ccc(CC2=NCCN2)cc1	ZINC000000125006	92/72/24/342927224	JIVZKJJQOZQXQB-UHFFFAOYSA-N	1	160.22	AD	1.231	0	Anodyne	ref	ADAARO	c1ccc(CC2=[NH+]CCN2)cc1	world
O=Cc1ccc(C(=O)O)cc1	ZINC000000151786	99/23/04/170992304	GOUHYARYYWKXHS-UHFFFAOYSA-N	-1	150.133	AD	1.197	0	Anodyne	ref	ADAARM	O=Cc1ccc(C(=O)[O-])cc1	in-vitro biogenic
COc1cc(C=O)cc(OC)c1O	ZINC000000152926	23/20/88/168232088	KCDXJAYRVLXPFO-UHFFFAOYSA-N	0	182.175	AD	1.222	1	Anodyne	mid	ADAAMN	COc1cc(C=O)cc(OC)c1O	in-vitro metabolite
COc1cc(C=O)cc(OC)c1O	ZINC000000152926	23/20/84/168232084	KCDXJAYRVLXPFO-UHFFFAOYSA-N	-1	182.175	AD	1.222	0	Anodyne	ref	ADAARM	COc1cc(C=O)cc(OC)c1[O-]	in-vitro metabolite
COC(=O)/C=C/c1ccc(O)cc1	ZINC000000153731	07/88/60/168078860	NITWSHWHQAQBAW-QPJJXVBHSA-N	0	178.187	AD	1.578	0	Anodyne	ref	ADAARN	COC(=O)/C=C/c1ccc(O)cc1	in-vitro biogenic
O=C(O)CCc1ccccc1	ZINC000000154564	33/90/15/169339015	XMIIGOLPHOKFCH-UHFFFAOYSA-N	-1	150.177	AD	1.704	0	Anodyne	ref	ADAARM	O=C([O-])CCc1ccccc1	world endogenous
COc1ccc(CC#N)cc1OC	ZINC000000155251	24/87/53/168248753	ASLSUMISAQDOOB-UHFFFAOYSA-N	0	177.203	AD	1.77	0	Mild	ref	ADEARN	COc1ccc(CC#N)cc1OC	in-vitro
COc1ccc(/C=C/C(=O)O)cc1O	ZINC000000156055	24/22/85/168242285	QURCVMIEKCOAJU-HWKANZROSA-N	-1	194.186	AD	1.499	0	Anodyne	ref	ADAARM	COc1ccc(/C=C/C(=O)[O-])cc1O	in-man metabolite
N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	ZINC000000156102	24/78/87/169247887	NIGWMJHCCYYCSF-QMMMGPOBSA-N	0	199.637	AD	1.294	0	Anodyne	ref	ADAARN	[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-]	in-man biogenic
COc1cc(C(=O)O)cc(OC)c1O	ZINC000000156386	22/92/08/168229208	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	-1	198.174	AD	1.108	0	Anodyne	ref	ADAARM	COc1cc(C(=O)[O-])cc(OC)c1O	in-man endogenous
COc1ccc(CC(=O)O)cc1OC	ZINC000000156504	24/86/47/168248647	WUAXWQRULBZETB-UHFFFAOYSA-N	-1	196.202	AD	1.331	0	Anodyne	ref	ADAARM	COc1ccc(CC(=O)[O-])cc1OC	in-man endogenous
COc1cc(CCC(=O)O)ccc1O	ZINC000000156571	23/31/61/168233161	BOLQJTPHPSDZHR-UHFFFAOYSA-N	-1	196.202	AD	1.418	0	Anodyne	ref	ADAARM	COc1cc(CCC(=O)[O-])ccc1O	in-vitro biogenic
COc1cc(O)c(C(C)=O)c(OC)c1	ZINC000000157077	23/76/43/168237643	FBUBVLUPUDBFME-UHFFFAOYSA-N	0	196.202	AD	1.612	0	Anodyne	ref	ADAARN	COc1cc(O)c(C(C)=O)c(OC)c1	in-man endogenous
COc1cccc(C=O)c1OC	ZINC000000157156	26/80/31/168268031	JIVGSHFYXPRRSZ-UHFFFAOYSA-N	0	166.176	AD	1.516	0	Anodyne	ref	ADAARN	COc1cccc(C=O)c1OC	in-vitro biogenic
CC(=O)c1c(O)cc(O)cc1O	ZINC000000157773	31/68/10/166316810	XLEYFDVVXLMULC-UHFFFAOYSA-N	-1	168.148	AD	1.006	3	Anodyne	high	ADAAHM	CC(=O)c1c(O)cc([O-])cc1O	in-man endogenous
CC(=O)c1c(O)cc(O)cc1O	ZINC000000157773	31/68/08/166316808	XLEYFDVVXLMULC-UHFFFAOYSA-N	0	168.148	AD	1.006	0	Anodyne	ref	ADAARN	CC(=O)c1c(O)cc(O)cc1O	in-man endogenous
OCc1c[nH]c2ccccc12	ZINC000000158743	27/24/46/351272446	IVYPNXXAYMYVSP-UHFFFAOYSA-N	0	147.177	AD	1.66	0	Anodyne	ref	ADAARN	OCc1c[nH]c2ccccc12	investigational metabolite
CCOC(=O)c1c(C)cc(O)cc1O	ZINC000000160491	36/53/27/167365327	UQSRXQMIXSZGLA-UHFFFAOYSA-N	-1	196.202	AD	1.583	3	Anodyne	high	ADAAHM	CCOC(=O)c1c(C)cc([O-])cc1O	in-vitro
CCOC(=O)c1c(C)cc(O)cc1O	ZINC000000160491	36/53/22/167365322	UQSRXQMIXSZGLA-UHFFFAOYSA-N	0	196.202	AD	1.583	0	Anodyne	ref	ADAARN	CCOC(=O)c1c(C)cc(O)cc1O	in-vitro
CN(C)CCc1ccc(O)cc1	ZINC000000160784	93/01/76/342930176	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	1	165.236	AD	1.496	0	Anodyne	ref	ADAARO	C[NH+](C)CCc1ccc(O)cc1	world endogenous
COC(=O)c1cncc(C)c1	ZINC000000161631	13/55/78/168135578	KQILMMLAGGFMCM-UHFFFAOYSA-N	0	151.165	AD	1.177	0	Anodyne	ref	ADAARN	COC(=O)c1cncc(C)c1	in-vitro
COc1cc(C(C)=O)ccc1O	ZINC000000162515	22/96/63/168229663	DFYRUELUNQRZTB-UHFFFAOYSA-N	-1	166.176	AD	1.603	3	Anodyne	high	ADAAHM	COc1cc(C(C)=O)ccc1[O-]	investigational metabolite
COc1cc(C(C)=O)ccc1O	ZINC000000162515	22/96/59/168229659	DFYRUELUNQRZTB-UHFFFAOYSA-N	0	166.176	AD	1.603	0	Anodyne	ref	ADAARN	COc1cc(C(C)=O)ccc1O	investigational metabolite
Nc1ccc(Cl)cc1C(=O)O	ZINC000000162639	93/02/19/342930219	IFXKXCLVKQVVDI-UHFFFAOYSA-N	-1	171.583	AD	1.62	0	Anodyne	ref	ADAARM	Nc1ccc(Cl)cc1C(=O)[O-]	in-vitro
CC(=O)c1ccc(O)c(C(=O)O)c1	ZINC000000163369	32/51/42/166325142	NZRDKNBIPVLNHA-UHFFFAOYSA-N	-1	180.159	AD	1.293	0	Anodyne	ref	ADAARM	CC(=O)c1ccc(O)c(C(=O)[O-])c1	 
CC1=CC(=O)C(C(C)C)=CC1=O	ZINC000000164367	93/05/48/342930548	KEQHJBNSCLWCAE-UHFFFAOYSA-N	0	164.204	AD	1.667	0	Mild	ref	ADEARN	CC1=CC(=O)C(C(C)C)=CC1=O	in-man endogenous
Oc1ccc2c(c1)OCO2	ZINC000000164504	45/80/30/169458030	LUSZGTFNYDARNI-UHFFFAOYSA-N	0	138.122	AD	1.121	0	Anodyne	ref	ADAARN	Oc1ccc2c(c1)OCO2	in-man endogenous
COc1ccccc1CN	ZINC000000164573	18/80/35/171188035	PXJACNDVRNAFHD-UHFFFAOYSA-N	0	137.182	AD	1.154	3	Anodyne	high	ADAAHN	COc1ccccc1CN	in-vitro
COc1ccccc1CN	ZINC000000164573	18/80/34/171188034	PXJACNDVRNAFHD-UHFFFAOYSA-N	0	137.182	AD	1.154	0	Anodyne	ref	ADAARN	COc1ccccc1C[NH3+]	in-vitro
COc1cc(C=O)ccc1OC(C)=O	ZINC000000166877	41/09/54/574410954	PZSJOBKRSVRODF-UHFFFAOYSA-N	0	194.186	AD	1.433	0	Anodyne	ref	ADAARN	COc1cc(C=O)ccc1OC(C)=O	in-man endogenous
O=C(O)Cc1ccc(O)cc1	ZINC000000213065	93/15/30/342931530	XQXPVVBIMDBYFF-UHFFFAOYSA-N	-1	152.149	AD	1.019	0	Anodyne	ref	ADAARM	O=C([O-])Cc1ccc(O)cc1	world endogenous