CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	ZINC000000002176	66/83/43/180668343	BLJRIMJGRPQVNF-JTQLQIEISA-N	1	316.427	DC	0.502	0	Anodyne	ref	DCAARO	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	fda
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000000004009	82/03/16/304820316	RFHAOTPXVQNOHP-UHFFFAOYSA-N	0	306.276	DC	0.736	0	Anodyne	ref	DCAARN	OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	fda
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530621	12/61/65/415126165	IAVUPMFITXYVAF-XPUUQOCRSA-N	1	324.449	DC	0.612	1	Anodyne	mid	DCAAMO	CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	fda
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530621	12/61/48/415126148	IAVUPMFITXYVAF-XPUUQOCRSA-N	0	324.449	DC	0.612	0	Anodyne	ref	DCAARN	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	fda
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1C(=O)O	ZINC000001532953	87/11/96/180871196	SCMSYZJDIQPSDI-QJPTWQEYSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCABRM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1C(=O)[O-]	in-vitro
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000001542895	68/08/87/395680887	VGGGPCQERPFHOB-RDBSUJKOSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAAHM	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-]	investigational
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000001542895	68/08/85/395680885	VGGGPCQERPFHOB-RDBSUJKOSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAARN	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	investigational
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C	ZINC000001782155	89/56/83/180895683	LVWZTYCIRDMTEY-UHFFFAOYSA-N	-1	311.363	DC	0.766	0	Anodyne	ref	DCAARM	Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C	world
COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2	ZINC000001996388	68/13/50/395681350	SLQMNVJNDYLJSF-SECBINFHSA-N	-1	324.358	DC	0.621	3	Anodyne	high	DCAAHM	COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2	in-vitro
COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2	ZINC000001996388	68/13/49/395681349	SLQMNVJNDYLJSF-SECBINFHSA-N	0	324.358	DC	0.621	0	Anodyne	ref	DCAARN	COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2	in-vitro
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)NCC[C@]314	ZINC000002572820	27/85/68/295278568	RIKMCJUNPCRFMW-ISWURRPUSA-N	1	301.342	DC	0.706	0	Anodyne	ref	DCAARO	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH2+]CC[C@]314	world endogenous
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	ZINC000003197739	68/22/26/395682226	WTQYWNWRJNXDEG-RBZJEDDUSA-N	0	305.374	DC	0.902	3	Anodyne	high	DCAAHN	CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	investigational biogenic
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	ZINC000003197739	68/22/25/395682225	WTQYWNWRJNXDEG-RBZJEDDUSA-N	1	305.374	DC	0.902	1	Anodyne	mid	DCAAMO	C[N@H+]1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	investigational biogenic
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	ZINC000003197739	68/22/24/395682224	WTQYWNWRJNXDEG-RBZJEDDUSA-N	0	305.374	DC	0.902	0	Anodyne	ref	DCAARN	C[N@@H+]1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	investigational biogenic
CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1	ZINC000003812682	04/58/88/181045888	PJNSMUBMSNAEEN-AWEZNQCLSA-N	0	318.373	DC	0.899	0	Anodyne	ref	DCAARN	CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1	in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1	ZINC000003818629	04/73/56/181047356	JIRXORZYIXSWOB-UHFFFAOYSA-N	-1	316.379	DC	0.847	3	Mild	high	DCEAHM	COc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC(C)C)cc1	in-vivo
COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1	ZINC000003818629	04/73/54/181047354	JIRXORZYIXSWOB-UHFFFAOYSA-N	0	316.379	DC	0.847	0	Mild	ref	DCEARN	COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1	in-vivo
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2	ZINC000003871900	05/09/91/181050991	SLQMNVJNDYLJSF-VIFPVBQESA-N	-1	324.358	DC	0.621	3	Anodyne	high	DCAAHM	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2	in-vitro
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2	ZINC000003871900	05/09/86/181050986	SLQMNVJNDYLJSF-VIFPVBQESA-N	0	324.358	DC	0.621	0	Anodyne	ref	DCAARN	COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2	in-vitro
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000003873418	05/05/54/181050554	XHSQDZXAVJRBMX-DDHJBXDOSA-N	0	319.144	DC	0.955	0	Anodyne	ref	DCAARN	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	in-vivo
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	ZINC000003913936	05/81/33/181058133	SCMSYZJDIQPSDI-SRVKXCTJSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCAARM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-]	aggregator in-vitro
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	ZINC000004216508	08/52/78/181085278	AABLHGPVOULICI-BRJGLHKUSA-N	0	303.358	DC	0.537	3	Anodyne	high	DCAAHN	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	in-man
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	ZINC000004216508	08/52/77/181085277	AABLHGPVOULICI-BRJGLHKUSA-N	1	303.358	DC	0.537	1	Anodyne	mid	DCAAMO	C[N@H+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	in-man
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	ZINC000004216508	08/52/76/181085276	AABLHGPVOULICI-BRJGLHKUSA-N	0	303.358	DC	0.537	0	Anodyne	ref	DCAARN	C[N@@H+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	in-man
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@H]1C(=O)O	ZINC000005441068	24/36/00/181243600	SCMSYZJDIQPSDI-SDDRHHMPSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCABRM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@H]1C(=O)[O-]	in-vitro
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	ZINC000005699865	27/39/61/181273961	LHTAJTFGGUDLRH-QMVVXIJUSA-N	0	317.385	DC	0.84	3	Anodyne	high	DCABHN	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	world
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	ZINC000005699865	27/39/60/181273960	LHTAJTFGGUDLRH-QMVVXIJUSA-N	1	317.385	DC	0.84	1	Anodyne	mid	DCABMO	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314	world
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	ZINC000005699865	27/39/58/181273958	LHTAJTFGGUDLRH-QMVVXIJUSA-N	1	317.385	DC	0.84	0	Anodyne	ref	DCABRO	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[N@H+](C)CC[C@]314	world
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	ZINC000005767472	28/20/54/181282054	IRXDUBNENLKYTC-OINWIYPRSA-N	0	324.373	DC	0.554	0	Mild	ref	DCEARN	CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	in-vitro
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	ZINC000006010196	16/14/55/277161455	AABLHGPVOULICI-LQPBRMSDSA-N	0	303.358	DC	0.537	3	Anodyne	high	DCAAHN	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	world
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	ZINC000006010196	16/14/54/277161454	AABLHGPVOULICI-LQPBRMSDSA-N	1	303.358	DC	0.537	1	Anodyne	mid	DCAAMO	C[N@H+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	world
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	ZINC000006010196	16/14/53/277161453	AABLHGPVOULICI-LQPBRMSDSA-N	1	303.358	DC	0.537	0	Anodyne	ref	DCAARO	C[N@@H+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	world
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000006845558	68/30/58/395683058	CGVLVOOFCGWBCS-RGDJUOJXSA-N	0	308.44	DC	0.88	0	Mild	ref	DCEARN	CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vivo
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1	ZINC000013110453	68/84/54/395688454	NIOHELZQFBGCEO-UHFFFAOYSA-N	0	305.729	DC	0.861	0	Mild	ref	DCEARN	NC(=NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1	aggregator in-vitro
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)O	ZINC000013507150	85/69/40/181856940	SCMSYZJDIQPSDI-TUAOUCFPSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCABRM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-]	in-vitro
Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000013555902	68/86/45/395688645	UADMBZFZZOBWBB-UHFFFAOYSA-N	0	320.374	DC	0.603	0	Mild	ref	DCEARN	Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	in-man
O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	ZINC000013815406	68/89/96/395688996	ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	0	307.375	DC	0.512	3	Anodyne	high	DCAAHN	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	in-vivo
O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	ZINC000013815406	68/89/95/395688995	ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	1	307.375	DC	0.512	0	Anodyne	ref	DCAARO	O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12	in-vivo
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000019594549	13/31/16/182133116	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	-1	320.324	DC	0.663	3	Anodyne	high	DCAAHM	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	world
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000019594549	13/31/13/182133113	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	0	320.324	DC	0.663	0	Anodyne	ref	DCAARN	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	world
O=C(O)CCC(=O)CC[C@H]1C(=O)C[C@@H](O)[C@H]1CCC(=O)O	ZINC000027639507	04/44/11/304044411	PKJLCVVIYANWGF-JFGNBEQYSA-N	-2	300.307	DC	0.631	0	Anodyne	ref	DCABRL	O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@@H](O)[C@H]1CCC(=O)[O-]	in-vitro
O=C(O)CCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)O	ZINC000027639511	17/15/61/415171561	PKJLCVVIYANWGF-SCVCMEIPSA-N	-2	300.307	DC	0.631	0	Anodyne	ref	DCABRL	O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)[O-]	in-vitro
O=C(O)CCC(=O)CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)O	ZINC000027639517	17/30/22/415173022	PKJLCVVIYANWGF-CKYFFXLPSA-N	-2	300.307	DC	0.631	0	Anodyne	ref	DCABRL	O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)[O-]	in-vitro
O=C(O)CCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O	ZINC000027639522	04/44/35/304044435	PKJLCVVIYANWGF-FOGDFJRCSA-N	-2	300.307	DC	0.631	0	Anodyne	ref	DCABRL	O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)[O-]	in-vitro
Cn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccccc1	ZINC000033954355	71/77/43/395717743	DILBTCUXPAXMSM-MCOFMCJXSA-N	-1	304.349	DC	0.731	1	Anodyne	mid	DCAAMM	Cn1c(=O)/c(=C/c2ccccc2)[n-]c(=O)/c1=C/c1ccccc1	in-vitro
Cn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccccc1	ZINC000033954355	71/77/40/395717740	DILBTCUXPAXMSM-MCOFMCJXSA-N	0	304.349	DC	0.731	0	Anodyne	ref	DCAARN	Cn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccccc1	in-vitro
O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21	ZINC000100002044	76/23/08/395762308	BMKPVDQDJQWBPD-UHFFFAOYSA-N	0	321.764	DC	0.833	0	Mild	ref	DCEARN	O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21	in-vivo
O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21	ZINC000100897889	76/38/32/395763832	LGTBDMBBPVNDSZ-UHFFFAOYSA-N	0	321.764	DC	0.833	0	Mild	ref	DCEARN	O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21	in-vitro