COc1ccccc1OC[C@H](O)CO	ZINC000000000353	92/37/58/342923758	HSRJKNPTNIJEKV-MRVPVSSYSA-N	0	198.218	AC	0.427	0	Anodyne	ref	ACAARN	COc1ccccc1OC[C@H](O)CO	fda biogenic
NC[C@@H](O)c1ccc(O)cc1	ZINC000000000558	20/48/97/169204897	QHGUCRYDKWKLMG-MRVPVSSYSA-N	1	153.181	AC	0.384	0	Anodyne	ref	ACAARO	[NH3+]C[C@@H](O)c1ccc(O)cc1	world biogenic
Cc1ncc([N+](=O)[O-])n1C[C@@H](C)O	ZINC000000000711	92/38/19/342923819	KPQZUUQMTUIKBP-RXMQYKEDSA-N	0	185.183	AC	0.481	0	Bother	ref	ACBARN	Cc1ncc([N+](=O)[O-])n1C[C@@H](C)O	world
Nc1ccc(C(=O)O)cc1	ZINC000000000920	29/11/15/169291115	ALYNCZNDIQEVRV-UHFFFAOYSA-N	-1	137.138	AC	0.967	0	Anodyne	ref	ACAARM	Nc1ccc(C(=O)[O-])cc1	in-man endogenous
CCN1CCc2nc(N)oc2CC1	ZINC000000000982	22/35/08/167223508	ZNXAJGZPUQOEDZ-UHFFFAOYSA-N	1	181.239	AC	0.677	1	Anodyne	mid	ACAAMO	CC[N@@H+]1CCc2nc(N)oc2CC1	in-man
CCN1CCc2nc(N)oc2CC1	ZINC000000000982	22/35/02/167223502	ZNXAJGZPUQOEDZ-UHFFFAOYSA-N	1	181.239	AC	0.677	0	Anodyne	ref	ACAARO	CC[N@H+]1CCc2nc(N)oc2CC1	in-man
C[n+]1cccc(C(=O)O)c1	ZINC000000001082	92/38/04/342923804	WWNNZCOKKKDOPX-UHFFFAOYSA-O	0	138.146	AC	0.209	0	Anodyne	ref	ACAARN	C[n+]1cccc(C(=O)[O-])c1	in-man endogenous
O=C(O)c1cc(O)c(O)c(O)c1	ZINC000000001504	35/68/86/169356886	LNTHITQWFMADLM-UHFFFAOYSA-N	-1	170.12	AC	0.502	0	Clean	ref	ACCARM	O=C([O-])c1cc(O)c(O)c(O)c1	world metabolite
Nc1ccc(O)c(C(=O)O)c1	ZINC000000001688	29/33/23/169293323	KBOPZPXVLCULAV-UHFFFAOYSA-N	0	153.137	AC	0.673	2	Anodyne	low	ACAALN	[NH3+]c1ccc(O)c(C(=O)[O-])c1	fda
Nc1ccc(O)c(C(=O)O)c1	ZINC000000001688	29/33/21/169293321	KBOPZPXVLCULAV-UHFFFAOYSA-N	-1	153.137	AC	0.673	0	Anodyne	ref	ACAARM	Nc1ccc(O)c(C(=O)[O-])c1	fda
C1CCc2nnnn2CC1	ZINC000000001905	09/39/48/166093948	CWRVKFFCRWGWCS-UHFFFAOYSA-N	0	138.174	AC	0.399	0	Anodyne	ref	ACAARN	C1CCc2nnnn2CC1	in-man
NCCc1ccc(O)cc1	ZINC000000002233	19/76/02/169197602	DZGWFCGJZKJUFP-UHFFFAOYSA-N	1	137.182	AC	0.893	0	Anodyne	ref	ACAARO	[NH3+]CCc1ccc(O)cc1	world endogenous
NC(=O)c1cccnc1	ZINC000000005878	92/36/67/342923667	DFPAKSUCGFBDDF-UHFFFAOYSA-N	0	122.127	AC	0.181	0	Anodyne	ref	ACAARN	NC(=O)c1cccnc1	fda endogenous
Cc1c(O)c(=O)ccn1C	ZINC000000006226	92/36/86/342923686	TZXKOCQBRNJULO-UHFFFAOYSA-N	0	139.154	AC	0.399	0	Anodyne	ref	ACAARN	Cc1c(O)c(=O)ccn1C	fda
O=C(O)c1ccc(O)c(O)c1	ZINC000000013246	35/83/59/169358359	YQUVCSBJEUQKSH-UHFFFAOYSA-N	-1	154.121	AC	0.796	0	Clean	ref	ACCARM	O=C([O-])c1ccc(O)c(O)c1	in-man endogenous
COC(=O)c1cc(O)c(O)c(O)c1	ZINC000000021789	12/88/36/168128836	FBSFWRHWHYMIOG-UHFFFAOYSA-N	-1	184.147	AC	0.59	3	Clean	high	ACCAHM	COC(=O)c1cc(O)c([O-])c(O)c1	in-vitro biogenic
COC(=O)c1cc(O)c(O)c(O)c1	ZINC000000021789	12/88/33/168128833	FBSFWRHWHYMIOG-UHFFFAOYSA-N	0	184.147	AC	0.59	0	Clean	ref	ACCARN	COC(=O)c1cc(O)c(O)c(O)c1	in-vitro biogenic
N=C(N)c1ccccc1	ZINC000000036634	14/13/19/169141319	PXXJHWLDUBFPOL-UHFFFAOYSA-N	1	120.155	AC	0.971	0	Anodyne	ref	ACAARO	NC(=[NH2+])c1ccccc1	in-vivo
CNC[C@H](O)c1ccc(O)c(O)c1	ZINC000000039089	01/32/76/168013276	UCTWMZQNUQWSLP-VIFPVBQESA-N	1	183.207	AC	0.351	0	Clean	ref	ACCARO	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	fda endogenous
CNC[C@@H](O)c1ccc(O)c(O)c1	ZINC000000039090	00/67/86/168006786	UCTWMZQNUQWSLP-SECBINFHSA-N	1	183.207	AC	0.351	0	Clean	ref	ACCARO	C[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	investigational biogenic
Nc1ccccc1C(=O)O	ZINC000000047985	29/82/29/169298229	RWZYAGGXGHYGMB-UHFFFAOYSA-N	-1	137.138	AC	0.967	0	Anodyne	ref	ACAARM	Nc1ccccc1C(=O)[O-]	in-man metabolite
Cc1ncc(CO)c(CO)c1O	ZINC000000049154	96/61/56/168966156	LXNHXLLTXMVWPM-UHFFFAOYSA-N	0	169.18	AC	0.08	0	Anodyne	ref	ACAARN	Cc1ncc(CO)c(CO)c1O	fda endogenous
COc1cc([C@H](O)CO)ccc1O	ZINC000000056459	23/90/99/168239099	FBWPWWWZWKPJFL-MRVPVSSYSA-N	0	184.191	AC	0.426	0	Anodyne	ref	ACAARN	COc1cc([C@H](O)CO)ccc1O	in-man endogenous
COc1cc([C@@H](O)CO)ccc1O	ZINC000000056460	23/85/28/168238528	FBWPWWWZWKPJFL-QMMMGPOBSA-N	0	184.191	AC	0.426	0	Anodyne	ref	ACAARN	COc1cc([C@@H](O)CO)ccc1O	in-man endogenous
CNC[C@H](O)c1ccc(O)c(OC)c1	ZINC000000056625	01/20/59/168012059	JWJCTZKFYGDABJ-VIFPVBQESA-N	1	197.234	AC	0.654	0	Anodyne	ref	ACAARO	C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1	investigational endogenous
CNC[C@@H](O)c1ccc(O)c(OC)c1	ZINC000000056626	00/71/88/168007188	JWJCTZKFYGDABJ-SECBINFHSA-N	1	197.234	AC	0.654	0	Anodyne	ref	ACAARO	C[NH2+]C[C@@H](O)c1ccc(O)c(OC)c1	investigational endogenous
NC[C@H](O)c1ccc(O)c(O)c1	ZINC000000057624	21/42/26/169214226	SFLSHLFXELFNJZ-QMMMGPOBSA-N	1	169.18	AC	0.09	0	Clean	ref	ACCARO	[NH3+]C[C@H](O)c1ccc(O)c(O)c1	fda endogenous
O=C(O)c1ccncn1	ZINC000000081626	35/93/80/169359380	YPOXGDJGKBXRFP-UHFFFAOYSA-N	-1	124.099	AC	0.175	0	Anodyne	ref	ACAARM	O=C([O-])c1ccncn1	in-vitro
CNC[C@H](O)c1cccc(O)c1	ZINC000000113355	01/30/31/168013031	SONNWYBIRXJNDC-VIFPVBQESA-N	1	167.208	AC	0.645	0	Anodyne	ref	ACAARO	C[NH2+]C[C@H](O)c1cccc(O)c1	fda biogenic
Cc1ncc([N+](=O)[O-])n1CCO	ZINC000000113442	96/78/54/168967854	VAOCPAMSLUNLGC-UHFFFAOYSA-N	0	171.156	AC	0.092	0	Bother	ref	ACBARN	Cc1ncc([N+](=O)[O-])n1CCO	fda
COc1cc(CCN)ccc1O	ZINC000000119675	23/42/70/168234270	DIVQKHQLANKJQO-UHFFFAOYSA-N	1	167.208	AC	0.902	0	Anodyne	ref	ACAARO	COc1cc(CC[NH3+])ccc1O	in-man endogenous
NC[C@@H]1CCCO1	ZINC000000151682	20/82/60/169208260	YNOGYQAEJGADFJ-YFKPBYRVSA-N	1	101.149	AC	0.124	0	Anodyne	ref	ACAARO	[NH3+]C[C@@H]1CCCO1	in-vitro
NC(=S)c1ccncc1	ZINC000000154867	16/81/81/169168181	KPIIGXWUNXGGCP-UHFFFAOYSA-N	0	138.195	AC	0.716	2	Anodyne	low	ACAALN	NC(=S)c1ccncc1	in-vitro
C1CN=C2NCCCN2C1	ZINC000000156961	92/93/48/342929348	FVKFHMNJTHKMRX-UHFFFAOYSA-N	1	139.202	AC	0.041	0	Anodyne	ref	ACAARO	C1CNC2=[NH+]CCCN2C1	in-vitro
NC(=O)c1cccc(N)c1	ZINC000000157165	99/21/12/170992112	GSCPDZHWVNUUFI-UHFFFAOYSA-N	0	136.154	AC	0.368	0	Anodyne	ref	ACAARN	NC(=O)c1cccc(N)c1	in-vivo
O=C(O)[C@H](O)c1ccccc1	ZINC000000164392	35/08/05/169350805	IWYDHOAUDWTVEP-SSDOTTSWSA-N	-1	152.149	AC	0.805	0	Anodyne	ref	ACAARM	O=C([O-])[C@H](O)c1ccccc1	in-man endogenous
NS(=O)(=O)C#Cc1ccccc1	ZINC000000164402	24/12/33/169241233	ZZUZYEMRHCMVTB-UHFFFAOYSA-N	0	181.216	AC	0.284	0	Mild	ref	ACEARN	NS(=O)(=O)C#Cc1ccccc1	in-vitro
NC(=S)c1cnccn1	ZINC000000165372	16/80/40/169168040	LIURPUMROGYCLW-UHFFFAOYSA-N	0	139.183	AC	0.111	2	Anodyne	low	ACAALN	NC(=S)c1cnccn1	in-vitro
Nn1nnc2ccccc21	ZINC000000230381	31/33/95/169313395	JCXKHYLLVKZPKE-UHFFFAOYSA-N	0	134.142	AC	0.145	0	Anodyne	ref	ACAARN	Nn1nnc2ccccc21	in-vivo
N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000000266964	24/83/13/169248313	OUYCCCASQSFEME-QMMMGPOBSA-N	0	181.191	AC	0.347	0	Anodyne	ref	ACAARN	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]	fda endogenous
Oc1cccc(O)c1O	ZINC000000330141	93/33/38/342933338	WQGWDDDVZFFDIG-UHFFFAOYSA-N	0	126.111	AC	0.803	0	Clean	ref	ACCARN	Oc1cccc(O)c1O	in-man endogenous
O=C(O)c1cccnc1C(=O)O	ZINC000000331671	93/37/20/342933720	GJAWHXHKYYXBSV-UHFFFAOYSA-N	-2	167.12	AC	0.478	0	Anodyne	ref	ACAARL	O=C([O-])c1cccnc1C(=O)[O-]	in-man endogenous
Nc1ccncc1C(=O)O	ZINC000000333065	30/08/93/169300893	IASBMUIXBJNMDW-UHFFFAOYSA-N	-1	138.126	AC	0.362	3	Anodyne	high	ACAAHM	Nc1ccncc1C(=O)[O-]	in-vitro
Nc1ccncc1C(=O)O	ZINC000000333065	30/08/91/169300891	IASBMUIXBJNMDW-UHFFFAOYSA-N	0	138.126	AC	0.362	0	Anodyne	ref	ACAARN	Nc1cc[nH+]cc1C(=O)[O-]	in-vitro
NC[C@H](O)c1ccc(O)cc1	ZINC000000388198	21/42/25/169214225	QHGUCRYDKWKLMG-QMMMGPOBSA-N	1	153.181	AC	0.384	0	Anodyne	ref	ACAARO	[NH3+]C[C@H](O)c1ccc(O)cc1	world endogenous
Nc1c(O)cccc1C(=O)O	ZINC000000388292	41/10/00/574411000	WJXSWCUQABXPFS-UHFFFAOYSA-N	-1	153.137	AC	0.673	0	Anodyne	ref	ACAARM	Nc1c(O)cccc1C(=O)[O-]	in-man endogenous
O=C(O)Cc1cc(O)ccc1O	ZINC000000388428	93/60/30/342936030	IGMNYECMUMZDDF-UHFFFAOYSA-N	-1	168.148	AC	0.725	0	Anodyne	ref	ACAARM	O=C([O-])Cc1cc(O)ccc1O	in-man endogenous
CCOC(=O)C[C@@H](C)O	ZINC000000388764	93/60/05/342936005	OMSUIQOIVADKIM-RXMQYKEDSA-N	0	132.159	AC	0.32	0	Anodyne	ref	ACAARN	CCOC(=O)C[C@@H](C)O	in-man endogenous
CC(C)[C@H](O)C(=O)O	ZINC000000389853	93/63/30/342936330	NGEWQZIDQIYUNV-BYPYZUCNSA-N	-1	118.132	AC	0.088	0	Anodyne	ref	ACAARM	CC(C)[C@H](O)C(=O)[O-]	in-man endogenous
CC(C)[C@@H](O)C(=O)O	ZINC000000389854	58/04/65/166580465	NGEWQZIDQIYUNV-SCSAIBSYSA-N	-1	118.132	AC	0.088	0	Anodyne	ref	ACAARM	CC(C)[C@@H](O)C(=O)[O-]	in-man endogenous
CNc1ncnc2[nH]cnc12	ZINC000000391197	41/10/18/574411018	CKOMXBHMKXXTNW-UHFFFAOYSA-N	0	149.157	AC	0.395	1	Anodyne	mid	ACAAMN	CNc1ncnc2[nH]cnc12	in-man endogenous
CNc1ncnc2[nH]cnc12	ZINC000000391197	41/10/17/574411017	CKOMXBHMKXXTNW-UHFFFAOYSA-N	0	149.157	AC	0.395	0	Anodyne	ref	ACAARN	CNc1ncnc2nc[nH]c12	in-man endogenous
O=C(O)c1ccnc(C(=O)O)c1	ZINC000000391915	99/47/78/170994778	MJIVRKPEXXHNJT-UHFFFAOYSA-N	-2	167.12	AC	0.478	0	Anodyne	ref	ACAARL	O=C([O-])c1ccnc(C(=O)[O-])c1	in-vivo
Nc1cc(N)c(N)cc1N	ZINC000000391939	28/78/30/169287830	ANUAIBBBDSEVKN-UHFFFAOYSA-N	0	138.174	AC	0.015	0	Anodyne	ref	ACAARN	Nc1cc(N)c(N)cc1N	in-vitro
O=C(O)CCc1ncccn1	ZINC000000392484	33/98/97/169339897	UXTNNDRHOGJJFE-UHFFFAOYSA-N	-1	152.153	AC	0.494	0	Anodyne	ref	ACAARM	O=C([O-])CCc1ncccn1	in-vitro
COc1ccccc1OC[C@@H](O)CO	ZINC000000394284	93/70/84/342937084	HSRJKNPTNIJEKV-QMMMGPOBSA-N	0	198.218	AC	0.427	0	Anodyne	ref	ACAARN	COc1ccccc1OC[C@@H](O)CO	fda biogenic
CC(C)[C@@H](C(=O)O)N(C)C	ZINC000000402067	93/83/37/342938337	APGLTERDKORUHK-LURJTMIESA-N	0	145.202	AC	0.657	0	Anodyne	ref	ACAARN	CC(C)[C@@H](C(=O)[O-])[NH+](C)C	in-vitro
C=C[C@H](N)CCC(=O)O	ZINC000000403618	22/01/60/166220160	PJDFLNIOAUIZSL-YFKPBYRVSA-N	0	129.159	AC	0.365	0	Mild	ref	ACEARN	C=C[C@H]([NH3+])CCC(=O)[O-]	fda
N=C(NO)c1ccccn1	ZINC000000436633	14/32/23/169143223	XKXCGXSHUNVFCT-UHFFFAOYSA-N	1	137.142	AC	0.386	2	Anodyne	low	ACAALO	[NH2+]=C(NO)c1ccccn1	in-vitro
N=C(NO)c1ccccn1	ZINC000000436633	14/32/21/169143221	XKXCGXSHUNVFCT-UHFFFAOYSA-N	1	137.142	AC	0.386	0	Anodyne	ref	ACAARO	N=C(NO)c1ccccn1	in-vitro
N=C(NO)c1ccncc1	ZINC000000436634	14/36/83/169143683	ZUUATXHRJFHSGO-UHFFFAOYSA-N	0	137.142	AC	0.386	3	Anodyne	high	ACAAHN	N=C(NO)c1ccncc1	in-vitro
N=C(NO)c1ccncc1	ZINC000000436634	14/36/82/169143682	ZUUATXHRJFHSGO-UHFFFAOYSA-N	0	137.142	AC	0.386	0	Anodyne	ref	ACAARN	[NH2+]=C(NO)c1ccncc1	in-vitro
CC(=O)O[C@@H]1CN2CCC1CC2	ZINC000000492792	29/06/97/166290697	WRJPSSPFHGNBMG-SECBINFHSA-N	1	169.224	AC	0.644	0	Anodyne	ref	ACAARO	CC(=O)O[C@@H]1C[NH+]2CCC1CC2	world
Nc1ccncc1	ZINC000000599985	30/04/19/169300419	NUKYPUAOHBNCPY-UHFFFAOYSA-N	0	94.117	AC	0.664	3	Anodyne	high	ACAAHN	Nc1ccncc1	fda aggregator biogenic
Nc1ccncc1	ZINC000000599985	30/04/17/169300417	NUKYPUAOHBNCPY-UHFFFAOYSA-N	1	94.117	AC	0.664	0	Anodyne	ref	ACAARO	Nc1cc[nH+]cc1	fda aggregator biogenic
CCCC(=O)O	ZINC000000895132	94/15/84/342941584	FERIUCNNQQJTOY-UHFFFAOYSA-N	-1	88.106	AC	0.871	0	Anodyne	ref	ACAARM	CCCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	ZINC000000895199	24/80/86/169248086	WTDRDQBEARUVNC-LURJTMIESA-N	0	197.19	AC	0.052	0	Clean	ref	ACCARN	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	fda endogenous
C[N+](C)(C)[O-]	ZINC000000895494	94/17/64/342941764	UYPYRKYUKCHHIB-UHFFFAOYSA-N	0	75.111	AC	0.19	0	Bother	ref	ACBARN	C[N+](C)(C)[O-]	world endogenous
Cc1cn[nH]c1	ZINC000000897288	90/10/96/168901096	RIKMMFOAQPJVMX-UHFFFAOYSA-N	0	82.106	AC	0.718	0	Anodyne	ref	ACAARN	Cc1cn[nH]c1	fda
O=CCc1ccc(O)c(O)c1	ZINC000000901908	39/74/31/169397431	IADQVXRMSNIUEL-UHFFFAOYSA-N	0	152.149	AC	0.839	0	Mild	ref	ACEARN	O=CCc1ccc(O)c(O)c1	in-man endogenous
Nc1cnccn1	ZINC000000967322	30/30/82/169303082	XFTQRUTUGRCSGO-UHFFFAOYSA-N	0	95.105	AC	0.059	0	Anodyne	ref	ACAARN	Nc1cnccn1	in-vitro
N[C@H](C(=O)O)c1cc(O)cc(O)c1	ZINC000000968043	26/25/53/169262553	HOOWCUZPEFNHDT-ZETCQYMHSA-N	-1	183.163	AC	0.182	1	Anodyne	mid	ACAAMM	N[C@H](C(=O)[O-])c1cc(O)cc(O)c1	in-vivo
N[C@H](C(=O)O)c1cc(O)cc(O)c1	ZINC000000968043	26/25/51/169262551	HOOWCUZPEFNHDT-ZETCQYMHSA-N	0	183.163	AC	0.182	0	Anodyne	ref	ACAARN	[NH3+][C@H](C(=O)[O-])c1cc(O)cc(O)c1	in-vivo
CC(=O)O[C@H]1CN2CCC1CC2	ZINC000001089661	29/38/92/166293892	WRJPSSPFHGNBMG-VIFPVBQESA-N	1	169.224	AC	0.644	0	Anodyne	ref	ACAARO	CC(=O)O[C@H]1C[NH+]2CCC1CC2	world
N=C(N)NCCN1CCCCCCC1	ZINC000001530648	13/84/25/169138425	ACGDKVXYNVEAGU-UHFFFAOYSA-N	1	198.314	AC	0.736	3	Anodyne	high	ACAAHO	NC(=[NH2+])NCCN1CCCCCCC1	world
N=C(N)NCCN1CCCCCCC1	ZINC000001530648	13/84/22/169138422	ACGDKVXYNVEAGU-UHFFFAOYSA-N	2	198.314	AC	0.736	0	Anodyne	ref	ACAARP	NC(=[NH2+])NCC[NH+]1CCCCCCC1	world
CC(C)CC(=O)C(=O)O	ZINC000001532578	94/66/34/342946634	BKAJNAXTPSGJCU-UHFFFAOYSA-N	-1	130.143	AC	0.686	0	Anodyne	ref	ACAARM	CC(C)CC(=O)C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)CCCCCC(=O)O	ZINC000001532843	94/66/36/342946636	GUAHPAJOXVYFON-ZETCQYMHSA-N	-1	187.239	AC	0.938	3	Anodyne	high	ACAAHM	C[C@H](N)C(=O)CCCCCC(=O)[O-]	world endogenous
C[C@H](N)C(=O)CCCCCC(=O)O	ZINC000001532843	94/66/35/342946635	GUAHPAJOXVYFON-ZETCQYMHSA-N	0	187.239	AC	0.938	0	Anodyne	ref	ACAARN	C[C@H]([NH3+])C(=O)CCCCCC(=O)[O-]	world endogenous
NCCNC(=O)c1ccc(Cl)cn1	ZINC000001542229	18/90/89/169189089	JZXRLKWWVNUZRB-UHFFFAOYSA-N	1	199.641	AC	0.423	0	Anodyne	ref	ACAARO	[NH3+]CCNC(=O)c1ccc(Cl)cn1	in-man
C[N+](C)(C)CC#CCN1CCCC1=O	ZINC000001547932	94/69/83/342946983	CANZROMYQDHYHR-UHFFFAOYSA-N	1	195.286	AC	0.318	0	Mild	ref	ACEARO	C[N+](C)(C)CC#CCN1CCCC1=O	in-vitro
OCc1ccc(CO)o1	ZINC000001672225	43/85/52/169438552	DSLRVRBSNLHVBH-UHFFFAOYSA-N	0	128.127	AC	0.264	0	Anodyne	ref	ACAARN	OCc1ccc(CO)o1	in-vitro biogenic
COC(=O)[C@@H]1CCC(=O)C1	ZINC000001672609	10/95/96/168109596	KTGCFXSELRVRFH-RXMQYKEDSA-N	0	142.154	AC	0.529	0	Anodyne	ref	ACAARN	COC(=O)[C@@H]1CCC(=O)C1	in-vitro
COC(=O)[C@H]1CC[C@@H](O)C1	ZINC000001676521	00/02/07/171000207	ASZRODBLMORHAR-NTSWFWBYSA-N	0	144.17	AC	0.32	0	Anodyne	ref	ACAARN	COC(=O)[C@H]1CC[C@@H](O)C1	in-vitro
COC(=O)c1ccncn1	ZINC000001718778	13/53/28/168135328	GXZQHMHLHHUHAM-UHFFFAOYSA-N	0	138.126	AC	0.263	0	Anodyne	ref	ACAARN	COC(=O)c1ccncn1	in-vitro
COc1cc(N)c(N)cc1OC	ZINC000001724193	23/54/58/168235458	SKIUVOVOIJBJPN-UHFFFAOYSA-N	0	168.196	AC	0.868	0	Anodyne	ref	ACAARN	COc1cc(N)c(N)cc1OC	in-vitro
CCCCCC(=O)NCC(=O)O	ZINC000001756919	00/26/86/171002686	UPCKIPHSXMXJOX-UHFFFAOYSA-N	-1	173.212	AC	0.767	0	Anodyne	ref	ACAARM	CCCCCC(=O)NCC(=O)[O-]	in-man endogenous
Cc1ncc([N+](=O)[O-])n1C[C@H](C)O	ZINC000001843047	96/46/50/342964650	KPQZUUQMTUIKBP-YFKPBYRVSA-N	0	185.183	AC	0.481	0	Bother	ref	ACBARN	Cc1ncc([N+](=O)[O-])n1C[C@H](C)O	world
C[C@H]1CCNC(=N)C1	ZINC000001891070	96/55/21/342965521	GGDLOMFAKKVDPT-YFKPBYRVSA-N	1	112.176	AC	0.983	0	Anodyne	ref	ACAARO	C[C@H]1CC[NH+]=C(N)C1	in-vivo
C[C@@H]1CCNC(=N)C1	ZINC000001891073	30/02/87/351300287	GGDLOMFAKKVDPT-RXMQYKEDSA-N	1	112.176	AC	0.983	0	Anodyne	ref	ACAARO	C[C@@H]1CC[NH+]=C(N)C1	in-vivo
CC(=O)N=C1C=CC(=O)C=C1	ZINC000002005673	27/00/51/166270051	URNSECGXFRDEDC-UHFFFAOYSA-N	0	149.149	AC	0.669	0	Mild	ref	ACEARN	CC(=O)N=C1C=CC(=O)C=C1	world
CC[C@H](O)/C=C/C=O	ZINC000002018004	18/57/63/560185763	JYTUBIHWMKQZRB-YUDCMIJISA-N	0	114.144	AC	0.512	0	Reactive	ref	ACGARN	CC[C@H](O)/C=C/C=O	in-vitro
CC[C@@H](O)/C=C/C=O	ZINC000002018006	53/40/47/167534047	JYTUBIHWMKQZRB-FCJGRKLLSA-N	0	114.144	AC	0.512	0	Reactive	ref	ACGARN	CC[C@@H](O)/C=C/C=O	in-vitro
CC(=O)ONC(=O)c1ccccc1O	ZINC000002046853	28/86/34/166288634	PCFWLDHLJWUGSU-UHFFFAOYSA-N	-1	195.174	AC	0.6	3	Mild	high	ACEAHM	CC(=O)ONC(=O)c1ccccc1[O-]	in-vivo
CC(=O)ONC(=O)c1ccccc1O	ZINC000002046853	28/86/32/166288632	PCFWLDHLJWUGSU-UHFFFAOYSA-N	0	195.174	AC	0.6	0	Mild	ref	ACEARN	CC(=O)ONC(=O)c1ccccc1O	in-vivo
C=CC/C(N)=N/CCC[C@H](N)C(=O)O	ZINC000002047715	16/10/16/166161016	LMDRHVQXMBGSGU-ZETCQYMHSA-N	1	199.254	AC	0.112	0	Mild	ref	ACEARO	C=CCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	in-vivo
COC(=O)[C@H]1CCC(=O)C1	ZINC000002048040	12/07/22/168120722	KTGCFXSELRVRFH-YFKPBYRVSA-N	0	142.154	AC	0.529	0	Anodyne	ref	ACAARN	COC(=O)[C@H]1CCC(=O)C1	in-vitro
OCCc1ccc(O)c(O)c1	ZINC000002379217	48/88/91/582488891	JUUBCHWRXWPFFH-UHFFFAOYSA-N	0	154.165	AC	0.633	0	Clean	ref	ACCARN	OCCc1ccc(O)c(O)c1	investigational metabolite
C=CCSC[C@H](N)C(=O)O	ZINC000002517162	19/84/47/166198447	ZFAHNWWNDFHPOH-YFKPBYRVSA-N	0	161.226	AC	0.317	0	Mild	ref	ACEARN	C=CCSC[C@H]([NH3+])C(=O)[O-]	in-man endogenous
CCOC(=O)[C@@]1(C)CCC=[N+]1[O-]	ZINC000002525198	35/68/18/167356818	IIPNDONTVPDUFZ-MRVPVSSYSA-N	1	171.196	AC	0.683	0	Mild	ref	ACEARO	CCOC(=O)[C@@]1(C)CCC[N+]1=O	in-vitro