N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000001605476	44/84/66/303448466	YSWHPLCDIMUKFE-QWRGUYRKSA-N	-2	310.306	DB	-0.304	3	Anodyne	high	DBAAHL	N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	in-man endogenous
N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000001605476	44/84/59/303448459	YSWHPLCDIMUKFE-QWRGUYRKSA-N	-1	310.306	DB	-0.304	0	Anodyne	ref	DBAARM	[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	in-man endogenous
N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	ZINC000001605477	63/06/95/392630695	YSWHPLCDIMUKFE-WDEREUQCSA-N	-2	310.306	DB	-0.304	3	Anodyne	high	DBABHL	N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	in-man endogenous
N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	ZINC000001605477	63/06/81/392630681	YSWHPLCDIMUKFE-WDEREUQCSA-N	-1	310.306	DB	-0.304	0	Anodyne	ref	DBABRM	[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	in-man endogenous
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000001640313	24/21/32/374242132	AHKOXQQXRXTKKD-XCBNKYQSSA-N	0	316.31	DB	-0.132	0	Mild	ref	DBEARN	C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	 
O=C(O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	ZINC000001678298	35/89/85/380358985	KPAYASDFVKQWMA-UHFFFAOYSA-N	-1	323.305	DB	-0.77	0	Anodyne	ref	DBAARM	O=C([O-])CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	 
CCOC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000002083248	24/70/67/374247067	ZOONJGSLKPDXCV-LBPRGKRZSA-N	0	324.333	DB	-0.047	0	Anodyne	ref	DBAARN	CCOC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1	 
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000002169837	36/03/19/380360319	IHNHAHWGVLXCCI-FDYHWXHSSA-N	0	318.278	DB	-0.299	0	Anodyne	ref	DBAARN	CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	in-vitro
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)O	ZINC000002384991	25/37/13/374253713	JVTHMUDOKPQBOT-NSHDSACASA-N	-1	318.333	DB	-0.645	1	Anodyne	mid	DBAAMM	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)[O-]	 
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)O	ZINC000002384991	25/36/98/374253698	JVTHMUDOKPQBOT-NSHDSACASA-N	0	318.333	DB	-0.645	0	Anodyne	ref	DBAARN	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)[O-]	 
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)ON1C(=O)CCC1=O	ZINC000002556562	25/59/99/374255999	GDEYGBZNQMBETA-ZETCQYMHSA-N	0	302.283	DB	-0.521	0	Mild	ref	DBEARN	CC(C)(C)OC(=O)N[C@@H](CO)C(=O)ON1C(=O)CCC1=O	 
O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)c1ccc(O)cc1	ZINC000002565924	25/60/88/374256088	APPNDWOFCCYTSK-QMMMGPOBSA-N	-2	315.259	DB	-0.521	3	Mild	high	DBEBHL	O=C(ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)c1ccc([O-])cc1	in-vitro
O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)c1ccc(O)cc1	ZINC000002565924	25/60/77/374256077	APPNDWOFCCYTSK-QMMMGPOBSA-N	-1	315.259	DB	-0.521	0	Mild	ref	DBEBRM	O=C(ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)c1ccc(O)cc1	in-vitro
Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000004282267	09/27/68/181092768	JWIYLOHVJDJZOQ-KAOXEZKKSA-N	0	308.286	DB	-0.081	0	Anodyne	ref	DBAARN	Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12	in-vitro
Cn1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21	ZINC000004521680	11/96/44/181119644	FDECOIVNOJUVCV-GZBLMMOJSA-N	0	309.318	DB	-0.643	0	Anodyne	ref	DBAARN	Cn1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21	 
Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000015020082	37/03/39/374370339	JWIYLOHVJDJZOQ-HPEDKQMDSA-N	0	308.286	DB	-0.081	0	Anodyne	ref	DBAARN	Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12	in-vitro
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)OCc1ccccc1	ZINC000019594574	81/29/52/526812952	FAJFGLZHUIUNSS-NSHDSACASA-N	1	309.326	DB	-0.067	1	Mild	mid	DBEAMO	NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])C(=O)OCc1ccccc1	 
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)OCc1ccccc1	ZINC000019594574	81/29/49/526812949	FAJFGLZHUIUNSS-NSHDSACASA-N	0	309.326	DB	-0.067	0	Mild	ref	DBEARN	NC(=N[N+](=O)[O-])NCCC[C@H](N)C(=O)OCc1ccccc1	 
CC(C)(C)OC(=O)N[C@@H](CC[C@@H](NC(=N)N)[N+](=O)[O-])C(=O)O	ZINC000064219694	29/27/23/184292723	RGUUQPKPCAHONT-BQBZGAKWSA-N	0	319.318	DB	-0.17	0	Bother	ref	DBBBRN	CC(C)(C)OC(=O)N[C@@H](CC[C@@H](NC(N)=[NH2+])[N+](=O)[O-])C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@H](CC[C@@H](NC(=N)N)[N+](=O)[O-])C(=O)O	ZINC000064219696	44/22/40/278442240	RGUUQPKPCAHONT-RQJHMYQMSA-N	0	319.318	DB	-0.17	0	Bother	ref	DBBBRN	CC(C)(C)OC(=O)N[C@H](CC[C@@H](NC(N)=[NH2+])[N+](=O)[O-])C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O[C@@H]1CC(O)=NC1=O	ZINC000064219715	29/28/24/184292824	WPFCRLSFOMOUON-NKWVEPMBSA-N	0	302.283	DB	-0.329	0	Anodyne	ref	DBABRN	CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O[C@@H]1CC(=O)NC1=O	 
Cc1cc(=O)oc2cc(O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	ZINC000071405009	92/21/75/331922175	IMKMPQXQXHACFR-UTHQJWEXSA-N	0	322.313	DB	-0.304	0	Anodyne	ref	DBABRN	Cc1cc(=O)oc2cc(O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	 
O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1ccc(O)cc1	ZINC000076945462	05/98/55/185059855	APPNDWOFCCYTSK-MRVPVSSYSA-N	-2	315.259	DB	-0.521	3	Mild	high	DBEBHL	O=C(ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O)c1ccc([O-])cc1	in-vitro
O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1ccc(O)cc1	ZINC000076945462	05/98/54/185059854	APPNDWOFCCYTSK-MRVPVSSYSA-N	-1	315.259	DB	-0.521	0	Mild	ref	DBEBRM	O=C(ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O)c1ccc(O)cc1	in-vitro
O=C1C[C@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)N1	ZINC000100497824	88/68/86/374886886	NKCCLHZCRIKUTD-JTQLQIEISA-N	0	306.274	DB	-0.129	0	Anodyne	ref	DBABRN	O=C1C[C@H](OC(=O)CNC(=O)OCc2ccccc2)C(=O)N1	 
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	ZINC000100499282	88/67/42/374886742	QFAIAZFIAATPSU-FJXKBIBVSA-N	0	316.31	DB	-0.781	0	Anodyne	ref	DBABRN	C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O