C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C	ZINC000002020491	81/04/75/209810475	IVBOUFAWPCPFTQ-SFYZADRCSA-N	-1	331.438	EC	0.082	3	Anodyne	high	ECAAHM	C[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NC1C(C)(C)SC1(C)C	in-man endogenous
C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C	ZINC000002020491	81/04/68/209810468	IVBOUFAWPCPFTQ-SFYZADRCSA-N	0	331.438	EC	0.082	0	Anodyne	ref	ECAARN	C[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)NC1C(C)(C)SC1(C)C	in-man endogenous
CC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O	ZINC000002022427	52/29/33/201522933	OVTCHWSLKGENKP-GHXNOFRVSA-N	-1	337.375	EC	0.908	0	Mild	ref	ECEARM	CC(C)(C)[N+](=O)Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	in-man
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	ZINC000003830500	07/80/08/210078008	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	0	347.396	EC	0.445	1	Anodyne	mid	ECAAMN	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	fda metabolite
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	ZINC000003830500	07/80/03/210078003	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	-1	347.396	EC	0.445	0	Anodyne	ref	ECAARM	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	fda metabolite
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1	ZINC000003830501	07/86/76/210078676	ZAIPMKNFIOOWCQ-HFAKWTLXSA-N	0	347.396	EC	0.445	1	Anodyne	mid	ECAAMN	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@@H]2SC1	in-vitro
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1	ZINC000003830501	07/86/70/210078670	ZAIPMKNFIOOWCQ-HFAKWTLXSA-N	-1	347.396	EC	0.445	0	Anodyne	ref	ECAARM	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1	in-vitro
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	ZINC000003830515	07/84/49/210078449	RDLPVSKMFDYCOR-UEKVPHQBSA-N	-1	349.412	EC	0.349	1	Anodyne	mid	ECAAMM	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	world
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	ZINC000003830515	07/84/45/210078445	RDLPVSKMFDYCOR-UEKVPHQBSA-N	0	349.412	EC	0.349	0	Anodyne	ref	ECAARN	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1	world
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C	ZINC000004217478	14/56/75/210145675	OHPVYKXTRACOSQ-ZJUUUORDSA-N	0	347.389	EC	0.21	0	Anodyne	ref	ECAARN	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C	in-man
O=C(CCn1cnc2c(=O)nc[nH]c21)Nc1ccc(C(=O)O)cc1	ZINC000005117168	39/29/46/210392946	JMPOIZCOJJMTHI-UHFFFAOYSA-N	-2	327.3	EC	0.847	3	Anodyne	high	ECAAHL	O=C(CCn1cnc2c(=O)[n-]cnc21)Nc1ccc(C(=O)[O-])cc1	in-man
O=C(CCn1cnc2c(=O)nc[nH]c21)Nc1ccc(C(=O)O)cc1	ZINC000005117168	39/29/43/210392943	JMPOIZCOJJMTHI-UHFFFAOYSA-N	-1	327.3	EC	0.847	0	Anodyne	ref	ECAARM	O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)[O-])cc1	in-man
C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12	ZINC000016696721	09/59/20/436095920	YBIDYTOJOXKBLO-GFCLTOETSA-N	0	348.311	EC	0.187	0	Bother	ref	ECBARN	C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12	in-vitro
C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12	ZINC000016696723	09/44/79/436094479	YBIDYTOJOXKBLO-KLPZLMTLSA-N	0	348.311	EC	0.187	0	Bother	ref	ECBARN	C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12	in-vitro
Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	ZINC000021299550	21/97/54/212219754	AQLZTHZLYFFVIJ-UHFFFAOYSA-N	-1	334.351	EC	0.749	3	Anodyne	high	ECAAHM	Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c([O-])c1=O	in-vitro
Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	ZINC000021299550	21/97/52/212219752	AQLZTHZLYFFVIJ-UHFFFAOYSA-N	0	334.351	EC	0.749	1	Anodyne	mid	ECAAMN	Cn1c(C(C)(C)[NH3+])nc(C(=O)NCc2ccc(F)cc2)c([O-])c1=O	in-vitro
Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	ZINC000021299550	21/97/47/212219747	AQLZTHZLYFFVIJ-UHFFFAOYSA-N	1	334.351	EC	0.749	0	Anodyne	ref	ECAARO	Cn1c(C(C)(C)[NH3+])nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	in-vitro
CC1(C)C[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	ZINC000021985130	26/77/95/212267795	KAUMKCOYBGLMCX-XBFCOCLRSA-N	-1	332.356	EC	0.644	0	Anodyne	ref	ECABRM	CC1(C)C[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	 
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2O1	ZINC000021989056	26/90/06/212269006	VDYNZOUPLVQLRV-WOUKDFQISA-N	0	326.74	EC	0.889	0	Anodyne	ref	ECAARN	CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2O1	 
COC(=O)c1ccc(I)cc1S(N)(=O)=O	ZINC000040442699	30/41/80/213304180	DZERRHAHFNNWSI-UHFFFAOYSA-N	0	341.126	EC	0.725	0	Anodyne	ref	ECAARN	COC(=O)c1ccc(I)cc1S(N)(=O)=O