CC(O)(CC(=O)O)CC(=O)O	ZINC000000001669	41/09/32/574410932	NPOAOTPXWNWTSH-UHFFFAOYSA-N	-2	162.141	AB	-0.313	0	Anodyne	ref	ABAARL	CC(O)(CC(=O)[O-])CC(=O)[O-]	in-man endogenous
CC(C)[C@@](O)(CC(=O)O)C(=O)O	ZINC000000389562	93/59/59/342935959	BITYXLXUCSKTJS-ZETCQYMHSA-N	-2	176.168	AB	-0.067	0	Anodyne	ref	ABAARL	CC(C)[C@@](O)(CC(=O)[O-])C(=O)[O-]	in-man metabolite
CC(C)[C@](O)(CC(=O)O)C(=O)O	ZINC000000389563	62/17/50/166621750	BITYXLXUCSKTJS-SSDOTTSWSA-N	-2	176.168	AB	-0.067	0	Anodyne	ref	ABAARL	CC(C)[C@](O)(CC(=O)[O-])C(=O)[O-]	in-vitro metabolite
O=C1NCC(=O)N2CCC[C@@H]12	ZINC000000402826	38/46/06/169384606	OWOHLURDBZHNGG-YFKPBYRVSA-N	0	154.169	AB	-0.893	0	Anodyne	ref	ABAARN	O=C1NCC(=O)N2CCC[C@@H]12	biogenic in-vivo
O=C1NCC(=O)N2CCC[C@H]12	ZINC000000402827	38/50/53/169385053	OWOHLURDBZHNGG-RXMQYKEDSA-N	0	154.169	AB	-0.893	0	Anodyne	ref	ABAARN	O=C1NCC(=O)N2CCC[C@H]12	in-vitro biogenic
C=CC[S@](=O)C[C@H](N)C(=O)O	ZINC000001531038	20/69/85/166206985	XUHLIQGRKRUKPH-ULHQUTTKSA-N	-1	177.225	AB	-0.667	3	Mild	high	ABEAHM	C=CC[S@](=O)C[C@H](N)C(=O)[O-]	in-man endogenous
C=CC[S@](=O)C[C@H](N)C(=O)O	ZINC000001531038	20/69/84/166206984	XUHLIQGRKRUKPH-ULHQUTTKSA-N	0	177.225	AB	-0.667	0	Mild	ref	ABEARN	C=CC[S@](=O)C[C@H]([NH3+])C(=O)[O-]	in-man endogenous
C[C@@H]1NC(=O)[C@H]2CCCN2C1=O	ZINC000002560703	31/11/97/351311197	WSLYCILIEOFQPK-NTSWFWBYSA-N	0	168.196	AB	-0.504	0	Anodyne	ref	ABAARN	C[C@@H]1NC(=O)[C@H]2CCCN2C1=O	in-vitro biogenic
C[N+](C)(C)CCO	ZINC000003079337	69/18/00/168691800	OEYIOHPDSNJKLS-UHFFFAOYSA-N	1	104.173	AB	-0.315	0	Bother	ref	ABBARO	C[N+](C)(C)CCO	fda endogenous
C=CC[S@@](=O)C[C@H](N)C(=O)O	ZINC000004097495	20/72/75/166207275	XUHLIQGRKRUKPH-DYEAUMGKSA-N	-1	177.225	AB	-0.667	3	Mild	high	ABEAHM	C=CC[S@@](=O)C[C@H](N)C(=O)[O-]	in-man endogenous
C=CC[S@@](=O)C[C@H](N)C(=O)O	ZINC000004097495	20/72/74/166207274	XUHLIQGRKRUKPH-DYEAUMGKSA-N	0	177.225	AB	-0.667	0	Mild	ref	ABEARN	C=CC[S@@](=O)C[C@H]([NH3+])C(=O)[O-]	in-man endogenous
C[C@H]1NC(=O)[C@@H]2CCCN2C1=O	ZINC000004899654	66/95/90/168669590	WSLYCILIEOFQPK-RITPCOANSA-N	0	168.196	AB	-0.504	0	Anodyne	ref	ABAARN	C[C@H]1NC(=O)[C@@H]2CCCN2C1=O	in-vitro biogenic
C=CC[S@@](=O)C[C@@H](N)C(=O)O	ZINC000005157910	20/64/45/166206445	XUHLIQGRKRUKPH-GCXOYZPQSA-N	-1	177.225	AB	-0.667	3	Mild	high	ABEAHM	C=CC[S@@](=O)C[C@@H](N)C(=O)[O-]	in-man endogenous
C=CC[S@@](=O)C[C@@H](N)C(=O)O	ZINC000005157910	20/64/42/166206442	XUHLIQGRKRUKPH-GCXOYZPQSA-N	0	177.225	AB	-0.667	0	Mild	ref	ABEARN	C=CC[S@@](=O)C[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
C=CC[S@](=O)C[C@@H](N)C(=O)O	ZINC000005157911	20/70/28/166207028	XUHLIQGRKRUKPH-BLTYZCFWSA-N	-1	177.225	AB	-0.667	3	Mild	high	ABEAHM	C=CC[S@](=O)C[C@@H](N)C(=O)[O-]	in-man endogenous
C=CC[S@](=O)C[C@@H](N)C(=O)O	ZINC000005157911	20/70/27/166207027	XUHLIQGRKRUKPH-BLTYZCFWSA-N	0	177.225	AB	-0.667	0	Mild	ref	ABEARN	C=CC[S@](=O)C[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
COC(=O)CC(C)(O)CC(=O)OC	ZINC000005761699	72/83/25/290728325	ANEMYUYZEOZEJW-UHFFFAOYSA-N	0	190.195	AB	-0.136	0	Anodyne	ref	ABAARN	COC(=O)CC(C)(O)CC(=O)OC	in-vitro biogenic
C[C@H]1NC(=O)[C@H]2CCCN2C1=O	ZINC000013413556	03/45/31/343034531	WSLYCILIEOFQPK-PHDIDXHHSA-N	0	168.196	AB	-0.504	0	Anodyne	ref	ABAARN	C[C@H]1NC(=O)[C@H]2CCCN2C1=O	in-vitro biogenic
C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	ZINC000013413559	48/29/19/168482919	WSLYCILIEOFQPK-WDSKDSINSA-N	0	168.196	AB	-0.504	0	Anodyne	ref	ABAARN	C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	in-vitro biogenic
C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O	ZINC000013660139	03/70/41/343037041	QURYMMSJKKNQFX-BBVRLYRLSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABAARN	C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O	in-vitro biogenic
O=c1cc(CO)occ1O	ZINC000013831818	37/20/56/351372056	BEJNERDRQOWKJM-UHFFFAOYSA-N	0	142.11	AB	-0.162	0	Anodyne	ref	ABAARN	O=c1cc(CO)occ1O	world endogenous
COC(=O)C[C@@](C)(O)CC(=O)O	ZINC000014491032	09/51/49/168095149	UNHGPASVFNKZNR-ZETCQYMHSA-N	-1	176.168	AB	-0.225	0	Anodyne	ref	ABAARM	COC(=O)C[C@@](C)(O)CC(=O)[O-]	in-vitro biogenic
COC(=O)C[C@](C)(O)CC(=O)O	ZINC000014491034	09/68/39/168096839	UNHGPASVFNKZNR-SSDOTTSWSA-N	-1	176.168	AB	-0.225	0	Anodyne	ref	ABAARM	COC(=O)C[C@](C)(O)CC(=O)[O-]	in-vitro biogenic
Cc1cc([C@@H](O)[C@@H](O)CO)co1	ZINC000014591771	03/94/95/343039495	LNQWSCLHWGILCZ-JGVFFNPUSA-N	0	172.18	AB	-0.025	0	Anodyne	ref	ABAARN	Cc1cc([C@@H](O)[C@@H](O)CO)co1	in-vitro biogenic
Cc1cc([C@H](O)[C@@H](O)CO)co1	ZINC000014591772	03/95/25/343039525	LNQWSCLHWGILCZ-YUMQZZPRSA-N	0	172.18	AB	-0.025	0	Anodyne	ref	ABAARN	Cc1cc([C@H](O)[C@@H](O)CO)co1	in-vitro biogenic
Cc1cc([C@@H](O)[C@H](O)CO)co1	ZINC000014591773	03/94/98/343039498	LNQWSCLHWGILCZ-HTQZYQBOSA-N	0	172.18	AB	-0.025	0	Anodyne	ref	ABAARN	Cc1cc([C@@H](O)[C@H](O)CO)co1	in-vitro biogenic
Cc1cc([C@H](O)[C@H](O)CO)co1	ZINC000014591774	03/95/92/343039592	LNQWSCLHWGILCZ-SFYZADRCSA-N	0	172.18	AB	-0.025	0	Anodyne	ref	ABAARN	Cc1cc([C@H](O)[C@H](O)CO)co1	in-vitro biogenic
C[C@@H]1C(=O)O[C@@](C)(C(=O)O)[C@@]1(C)O	ZINC000014594833	01/10/47/572011047	YTEPYGBARSCSMX-WDZBIPAOSA-N	-1	188.179	AB	-0.226	0	Anodyne	ref	ABAERM	C[C@@H]1C(=O)O[C@@](C)(C(=O)[O-])[C@@]1(C)O	 
C[C@@H]1C(=O)O[C@](C)(C(=O)O)[C@@]1(C)O	ZINC000014594835	01/11/89/572011189	YTEPYGBARSCSMX-BTZDVCGTSA-N	-1	188.179	AB	-0.226	0	Anodyne	ref	ABAERM	C[C@@H]1C(=O)O[C@](C)(C(=O)[O-])[C@@]1(C)O	 
C[C@@H](O)CC1=C[C@@H]([C@@H](C)O)OC1=O	ZINC000031159036	38/91/95/168389195	JAAFNWYGLROOGI-JKMUOGBPSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABABRN	C[C@@H](O)CC1=C[C@@H]([C@@H](C)O)OC1=O	in-vitro biogenic
C[C@H](O)CC1=C[C@@H]([C@@H](C)O)OC1=O	ZINC000031159040	09/29/22/343092922	JAAFNWYGLROOGI-BBVRLYRLSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABAARN	C[C@H](O)CC1=C[C@@H]([C@@H](C)O)OC1=O	in-vitro biogenic
C[C@@H](O)CC1=C[C@H]([C@@H](C)O)OC1=O	ZINC000031159044	38/96/10/168389610	JAAFNWYGLROOGI-ATRFCDNQSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABABRN	C[C@@H](O)CC1=C[C@H]([C@@H](C)O)OC1=O	in-vitro biogenic
C[C@H](O)CC1=C[C@H]([C@@H](C)O)OC1=O	ZINC000031159048	57/48/79/168574879	JAAFNWYGLROOGI-SHYZEUOFSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABAARN	C[C@H](O)CC1=C[C@H]([C@@H](C)O)OC1=O	in-vitro biogenic
CC(=O)N[C@H](C)C(=O)CCC(=O)O	ZINC000058626709	28/19/88/166281988	QSRUAKBTZTXXLM-RXMQYKEDSA-N	-1	187.195	AB	-0.055	0	Anodyne	ref	ABAARM	CC(=O)N[C@H](C)C(=O)CCC(=O)[O-]	in-vitro biogenic
COC1=CC(=O)OC[C@@H]1O	ZINC000067913667	04/84/01/171048401	PBEXSRJMCVDBFK-BYPYZUCNSA-N	0	144.126	AB	-0.566	0	Anodyne	ref	ABAARN	COC1=CC(=O)OC[C@@H]1O	in-vitro biogenic
COC1=CC(=O)OC[C@H]1O	ZINC000067913669	04/89/71/171048971	PBEXSRJMCVDBFK-SCSAIBSYSA-N	0	144.126	AB	-0.566	0	Anodyne	ref	ABAARN	COC1=CC(=O)OC[C@H]1O	in-vitro biogenic
CC(=O)N[C@@H](C)C(=O)CCC(=O)O	ZINC000071331628	27/73/75/166277375	QSRUAKBTZTXXLM-YFKPBYRVSA-N	-1	187.195	AB	-0.055	0	Anodyne	ref	ABAARM	CC(=O)N[C@@H](C)C(=O)CCC(=O)[O-]	in-vitro biogenic
C/C=C/C1=CC(=O)[C@H](O)[C@H]1O	ZINC000100020097	06/16/51/166061651	MHOOPNKRBMHHEC-HZIBQTDNSA-N	-1	154.165	AB	-0.207	3	Mild	high	ABEAHM	CC=CC1CC(=O)C(O)=C1[O-]	in-vitro biogenic
C/C=C/C1=CC(=O)[C@H](O)[C@H]1O	ZINC000100020097	06/16/49/166061649	MHOOPNKRBMHHEC-HZIBQTDNSA-N	0	154.165	AB	-0.207	1	Mild	mid	ABEAMN	CC=CC1CC(=O)C(O)=C1O	in-vitro biogenic
C/C=C/C1=CC(=O)[C@H](O)[C@H]1O	ZINC000100020097	06/16/46/166061646	MHOOPNKRBMHHEC-HZIBQTDNSA-N	0	154.165	AB	-0.207	0	Mild	ref	ABEARN	CC=CC1CC(=O)C(=O)[C@H]1O	in-vitro biogenic
C[C@H](O)CC1=C[C@H]([C@H](C)O)OC1=O	ZINC000104646494	73/46/72/343734672	JAAFNWYGLROOGI-VMHSAVOQSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABAARN	C[C@H](O)CC1=C[C@H]([C@H](C)O)OC1=O	in-vitro biogenic
C[C@H](O)CC1=C[C@@H]([C@H](C)O)OC1=O	ZINC000104646505	73/46/32/343734632	JAAFNWYGLROOGI-HAFWLYHUSA-N	0	186.207	AB	-0.01	0	Anodyne	ref	ABAARN	C[C@H](O)CC1=C[C@@H]([C@H](C)O)OC1=O	in-vitro biogenic
C[C@@H](O)C(C)(O)[C@@H](C)O	ZINC000144289807	02/55/45/344025545	FOVLHFSUVQWMCM-RFZPGFLSSA-N	0	134.175	AB	-0.501	0	Anodyne	ref	ABAARN	C[C@@H](O)C(C)(O)[C@@H](C)O	in-vitro biogenic
C[C@H](O)C(C)(O)[C@H](C)O	ZINC000144290215	02/55/12/344025512	FOVLHFSUVQWMCM-WHFBIAKZSA-N	0	134.175	AB	-0.501	0	Anodyne	ref	ABAARN	C[C@H](O)C(C)(O)[C@H](C)O	in-vitro biogenic
C[C@H](O)[C@@](C)(O)[C@@H](C)O	ZINC000306394336	25/71/20/345257120	FOVLHFSUVQWMCM-FMCRUOTFSA-N	0	134.175	AB	-0.501	0	Anodyne	ref	ABABRN	C[C@H](O)[C@@](C)(O)[C@@H](C)O	in-vitro biogenic
CC(=O)NCCCN(O)C(C)=O	ZINC000514288026	16/31/33/352163133	KCBOUBDARKABRM-UHFFFAOYSA-N	-1	174.2	AB	-0.25	3	Mild	high	ABEAHM	CC(=O)NCCCN([O-])C(C)=O	in-vitro biogenic
CC(=O)NCCCN(O)C(C)=O	ZINC000514288026	16/31/26/352163126	KCBOUBDARKABRM-UHFFFAOYSA-N	0	174.2	AB	-0.25	0	Mild	ref	ABEARN	CC(=O)NCCCN(O)C(C)=O	in-vitro biogenic