COc1cc(C[C@@H](C)N)c(OC)cc1Br	ZINC000000000092	11/64/64/361116464	FXMWUTGUCAKGQL-SSDOTTSWSA-N	1	274.158	CE	2.356	0	Anodyne	ref	CEAARO	COc1cc(C[C@@H](C)[NH3+])c(OC)cc1Br	in-man
CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	ZINC000000000509	44/77/92/394447792	RONZAEMNMFQXRA-INIZCTEOSA-N	1	265.36	CE	2.479	2	Anodyne	low	CEAALO	C[N@H+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	fda
CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	ZINC000000000509	44/77/91/394447791	RONZAEMNMFQXRA-INIZCTEOSA-N	1	265.36	CE	2.479	2	Anodyne	low	CEAALO	C[N@@H+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	fda
CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	ZINC000000000509	44/77/90/394447790	RONZAEMNMFQXRA-INIZCTEOSA-N	0	265.36	CE	2.479	0	Anodyne	ref	CEAARN	CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	fda
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	ZINC000000001982	11/65/32/361116532	DBABZHXKTCFAPX-UHFFFAOYSA-N	-1	285.365	CE	2.196	0	Anodyne	ref	CEAARM	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	fda
O=C(Oc1ccccc1C(=O)O)c1ccccc1O	ZINC000000002062	11/65/26/361116526	WVYADZUPLLSGPU-UHFFFAOYSA-N	-1	258.229	CE	2.31	0	Anodyne	ref	CEAARM	O=C(Oc1ccccc1C(=O)[O-])c1ccccc1O	world
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	ZINC000000002191	50/36/75/169503675	UPSPUYADGBWSHF-UHFFFAOYSA-N	-1	257.289	CE	2.192	0	Anodyne	ref	CEAARM	Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1	fda
O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O	ZINC000000002279	12/96/68/304129668	OZWKMVRBQXNZKK-LLVKDONJSA-N	-1	255.273	CE	2.291	0	Anodyne	ref	CEAARM	O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)[O-]	fda
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	ZINC000000003803	44/78/09/394447809	VAZAPHZUAVEOMC-UHFFFAOYSA-N	0	269.304	CE	2.479	0	Anodyne	ref	CEAARN	CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	investigational
CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1	ZINC000000005552	11/68/88/361116888	JABSKGQQWUDVRU-UHFFFAOYSA-O	0	257.361	CE	2.414	0	Anodyne	ref	CEAARN	CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1	in-vitro
NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1	ZINC000000006156	11/66/87/361116687	YFGHCGITMMYXAQ-IBGZPJMESA-N	0	273.357	CE	2.01	0	Anodyne	ref	CEAARN	NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1	fda
CC(=O)Oc1ccccc1C(=O)Oc1c(C)occc1=O	ZINC000000006255	11/61/18/361116118	JVBIZYPCGNCWIT-UHFFFAOYSA-N	0	288.255	CE	2.093	0	Anodyne	ref	CEAARN	CC(=O)Oc1ccccc1C(=O)Oc1c(C)occc1=O	in-vitro
O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1	ZINC000000006856	11/62/88/361116288	IQHYCZKIFIHTAI-UHFFFAOYSA-N	0	279.727	CE	2.011	1	Anodyne	mid	CEAAMN	O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1	investigational
O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1	ZINC000000006856	11/62/78/361116278	IQHYCZKIFIHTAI-UHFFFAOYSA-N	0	279.727	CE	2.011	0	Anodyne	ref	CEAARN	O=c1[nH]c(N2CCOCC2)cn1-c1ccc(Cl)cc1	investigational
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1	ZINC000000008960	11/61/36/361116136	UYJZZVDLGDDTCL-UHFFFAOYSA-N	1	295.342	CE	2.181	1	Bother	mid	CEBAMO	C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1	in-vivo
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1	ZINC000000008960	11/61/32/361116132	UYJZZVDLGDDTCL-UHFFFAOYSA-N	0	295.342	CE	2.181	0	Bother	ref	CEBARN	CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1	in-vivo
O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O	ZINC000000011012	50/60/18/169506018	OZWKMVRBQXNZKK-NSHDSACASA-N	-1	255.273	CE	2.291	0	Anodyne	ref	CEAARM	O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)[O-]	fda
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	ZINC000000013156	11/60/74/361116074	PYZRQGJRPPTADH-UHFFFAOYSA-N	1	256.096	CE	2.01	2	Anodyne	low	CEAALO	Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1	fda
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	ZINC000000013156	11/60/67/361116067	PYZRQGJRPPTADH-UHFFFAOYSA-N	0	256.096	CE	2.01	0	Anodyne	ref	CEAARN	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	fda
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12	ZINC000000039111	11/97/69/361119769	XHEFDIBZLJXQHF-UHFFFAOYSA-N	-2	286.239	CE	2.282	3	Clean	high	CECAHL	O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12	aggregator biogenic in-vivo
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12	ZINC000000039111	11/97/64/361119764	XHEFDIBZLJXQHF-UHFFFAOYSA-N	0	286.239	CE	2.282	2	Clean	low	CECALN	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12	aggregator biogenic in-vivo
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12	ZINC000000039111	11/97/61/361119761	XHEFDIBZLJXQHF-UHFFFAOYSA-N	-1	286.239	CE	2.282	0	Clean	ref	CECARM	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12	aggregator biogenic in-vivo
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O	ZINC000000047553	12/15/52/361121552	VGEREEWJJVICBM-UHFFFAOYSA-N	-1	274.272	CE	2.325	3	Anodyne	high	CEAAHM	O=C(CCc1ccc(O)cc1)c1c(O)cc([O-])cc1O	in-man metabolite
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O	ZINC000000047553	12/15/45/361121545	VGEREEWJJVICBM-UHFFFAOYSA-N	0	274.272	CE	2.325	0	Anodyne	ref	CEAARN	O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O	in-man metabolite
N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1	ZINC000000056538	12/23/89/361122389	FWBHETKCLVMNFS-UHFFFAOYSA-N	2	277.331	CE	2.403	0	Anodyne	ref	CEAARP	NC(=[NH2+])c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1	in-vitro
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O)O2	ZINC000000056582	95/17/14/300951714	GLEVLJDDWXEYCO-AWEZNQCLSA-N	-1	250.294	CE	2.486	0	Anodyne	ref	CEAARM	Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)[O-])O2	in-man endogenous
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	ZINC000000110861	13/09/17/361130917	BMZRVOVNUMQTIN-UHFFFAOYSA-N	0	254.171	CE	2.4	0	Mild	ref	CEEARN	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	in-vitro
COC(=O)/N=c1\[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1	ZINC000000121541	54/34/50/169543450	OPXLLQIJSORQAM-UHFFFAOYSA-N	0	295.298	CE	2.394	0	Anodyne	ref	CEAARN	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	fda
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	ZINC000000189385	20/32/64/278203264	WDOCBIHNYYQINH-UHFFFAOYSA-N	0	290.344	CE	2.06	0	Anodyne	ref	CEAARN	CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	in-vitro
O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O	ZINC000000388549	16/93/32/361169332	LULATDWLDJOKCX-UHFFFAOYSA-N	-1	275.26	CE	2.114	0	Clean	ref	CECARM	O=C([O-])c1cc(NCc2cc(O)ccc2O)ccc1O	in-vitro
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	ZINC000000402623	17/05/70/361170570	CEBXXEKPIIDJHL-UHFFFAOYSA-N	-2	258.229	CE	2.371	3	Bother	high	CEBAHL	Cc1cc([O-])cc2oc(=O)c3c(O)cc([O-])cc3c12	in-man endogenous
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	ZINC000000402623	17/05/65/361170565	CEBXXEKPIIDJHL-UHFFFAOYSA-N	-1	258.229	CE	2.371	1	Bother	mid	CEBAMM	Cc1cc([O-])cc2oc(=O)c3c(O)cc(O)cc3c12	in-man endogenous
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	ZINC000000402623	17/05/58/361170558	CEBXXEKPIIDJHL-UHFFFAOYSA-N	0	258.229	CE	2.371	0	Bother	ref	CEBARN	Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	in-man endogenous
COc1cc(C[C@H](C)N)c(OC)cc1Br	ZINC000000402865	17/03/98/361170398	FXMWUTGUCAKGQL-ZETCQYMHSA-N	1	274.158	CE	2.356	0	Anodyne	ref	CEAARO	COc1cc(C[C@H](C)[NH3+])c(OC)cc1Br	in-man
Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1	ZINC000000807071	19/20/90/361192090	SRFABRWQVPCPRG-UHFFFAOYSA-N	0	287.344	CE	2.164	0	Anodyne	ref	CEAARN	Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1	in-vitro
NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21	ZINC000000896937	56/70/34/279567034	BMPDWHIDQYTSHX-CQSZACIVSA-N	0	254.289	CE	2.493	0	Anodyne	ref	CEAARN	NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21	world
NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21	ZINC000000896938	56/69/40/279566940	BMPDWHIDQYTSHX-AWEZNQCLSA-N	0	254.289	CE	2.493	0	Anodyne	ref	CEAARN	NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21	world
CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1	ZINC000000968310	45/02/71/394450271	RONZAEMNMFQXRA-MRXNPFEDSA-N	1	265.36	CE	2.479	2	Anodyne	low	CEAALO	C[N@H+]1CCN2c3ncccc3Cc3ccccc3[C@H]2C1	fda
CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1	ZINC000000968310	45/02/70/394450270	RONZAEMNMFQXRA-MRXNPFEDSA-N	1	265.36	CE	2.479	2	Anodyne	low	CEAALO	C[N@@H+]1CCN2c3ncccc3Cc3ccccc3[C@H]2C1	fda
CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1	ZINC000000968310	45/02/69/394450269	RONZAEMNMFQXRA-MRXNPFEDSA-N	1	265.36	CE	2.479	0	Anodyne	ref	CEAARO	CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1	fda
CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	ZINC000001529536	20/76/51/361207651	CXTATJFJDMJMIY-ZDUSSCGKSA-O	0	288.408	CE	2.44	0	Mild	ref	CEEARN	CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	in-vivo
O=C(CCCCCCC(=O)Nc1ccccc1)NO	ZINC000001543873	00/55/06/260005506	WAEXFXRVDQXREF-UHFFFAOYSA-N	-1	264.325	CE	2.471	3	Mild	high	CEEAHM	O=C(CCCCCCC(=O)Nc1ccccc1)N[O-]	fda
O=C(CCCCCCC(=O)Nc1ccccc1)NO	ZINC000001543873	00/55/03/260005503	WAEXFXRVDQXREF-UHFFFAOYSA-N	0	264.325	CE	2.471	0	Mild	ref	CEEARN	O=C(CCCCCCC(=O)Nc1ccccc1)NO	fda
CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21	ZINC000001558334	20/77/66/361207766	IOSAAWHGJUZBOG-WDEREUQCSA-N	0	277.372	CE	2.301	0	Anodyne	ref	CEAARN	CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21	in-vivo
COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O	ZINC000001559692	75/54/48/284755448	SOECUQMRSRVZQQ-UHFFFAOYSA-N	0	250.294	CE	2.315	0	Mild	ref	CEEARN	COC1=C(OC)C(=O)C(C)C(=CC=C(C)C)C1=O	in-man endogenous
Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2	ZINC000001572556	20/86/57/361208657	JUDKOGFHZYMDMF-AWEZNQCLSA-N	1	255.317	CE	2.375	0	Clean	ref	CECARO	Oc1cc2c(cc1O)[C@H](c1ccccc1)C[NH2+]CC2	investigational
CCCCCCCCOC(=O)CC[C@H](N)C(=O)O	ZINC000001605285	21/16/30/361211630	UCDDOKSXLQWTOD-NSHDSACASA-N	0	259.346	CE	2.082	0	Mild	ref	CEEARN	CCCCCCCCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	in-vitro
COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1	ZINC000001608667	21/11/05/361211105	GTEXBOVBADJOQH-FWEMWIAWSA-N	0	274.272	CE	2.274	0	Anodyne	ref	CEAARN	COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1	in-vitro biogenic
CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21	ZINC000001614354	21/15/97/361211597	IOSAAWHGJUZBOG-MNOVXSKESA-N	0	277.372	CE	2.301	0	Anodyne	ref	CEAARN	CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21	in-vivo
CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21	ZINC000001614355	21/15/71/361211571	IOSAAWHGJUZBOG-GHMZBOCLSA-N	0	277.372	CE	2.301	0	Anodyne	ref	CEABRN	CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21	in-vitro
CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21	ZINC000001614356	72/56/06/169725606	IOSAAWHGJUZBOG-QWRGUYRKSA-N	0	277.372	CE	2.301	0	Anodyne	ref	CEABRN	CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21	in-vitro
COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1	ZINC000001634412	21/30/31/361213031	QSFREBZMBNRGOK-UHFFFAOYSA-N	0	273.288	CE	2.497	0	Clean	ref	CECARN	COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1	in-vitro
O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1	ZINC000001698939	45/25/08/394452508	BIVQBWSIGJFXLF-UHFFFAOYSA-N	0	277.279	CE	2.38	0	Mild	ref	CEEARN	O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1	in-vitro
Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1	ZINC000001860216	18/71/04/292187104	GAUHIPWCDXOLCZ-UHFFFAOYSA-N	0	267.262	CE	2.329	0	Bother	ref	CEBARN	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1	in-vitro
Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2	ZINC000001996374	76/60/04/169766004	JUDKOGFHZYMDMF-CQSZACIVSA-N	1	255.317	CE	2.375	0	Clean	ref	CECARO	Oc1cc2c(cc1O)[C@@H](c1ccccc1)C[NH2+]CC2	investigational
CCCCOc1cc(C[C@H]2CNC(=O)N2)ccc1OC	ZINC000002011307	22/63/03/361226303	PDMUULPVBYQBBK-LBPRGKRZSA-N	0	278.352	CE	2.098	0	Anodyne	ref	CEAARN	CCCCOc1cc(C[C@H]2C[NH+]=C([O-])N2)ccc1OC	in-vivo
CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC	ZINC000002011308	22/67/04/361226704	PDMUULPVBYQBBK-GFCCVEGCSA-N	0	278.352	CE	2.098	0	Anodyne	ref	CEAARN	CCCCOc1cc(C[C@@H]2C[NH+]=C([O-])N2)ccc1OC	in-vivo
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000002015152	22/67/00/361226700	NEZONWMXZKDMKF-SNVBAGLBSA-N	-1	288.299	CE	2.12	3	Mild	high	CEEAHM	CC(C)=CC[C@@H](O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	in-man endogenous
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000002015152	22/66/94/361226694	NEZONWMXZKDMKF-SNVBAGLBSA-N	-1	288.299	CE	2.12	3	Mild	high	CEEAHM	CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	in-man endogenous
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000002015152	22/66/92/361226692	NEZONWMXZKDMKF-SNVBAGLBSA-N	0	288.299	CE	2.12	0	Mild	ref	CEEARN	CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	in-man endogenous
CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC	ZINC000002019953	01/82/04/276018204	QTGIAADRBBLJGA-VIFPVBQESA-N	0	284.381	CE	2.17	3	Anodyne	high	CEAAHN	CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC	fda
CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC	ZINC000002019953	01/82/01/276018201	QTGIAADRBBLJGA-VIFPVBQESA-N	1	284.381	CE	2.17	0	Anodyne	ref	CEAARO	CCC[NH2+][C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC	fda
CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	ZINC000002019954	01/86/60/276018660	QTGIAADRBBLJGA-SECBINFHSA-N	0	284.381	CE	2.17	3	Anodyne	high	CEAAHN	CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	fda
CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	ZINC000002019954	01/86/59/276018659	QTGIAADRBBLJGA-SECBINFHSA-N	1	284.381	CE	2.17	0	Anodyne	ref	CEAARO	CCC[NH2+][C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	fda
C[C@@H](N)Cc1ccc(I)cc1	ZINC000002390011	30/97/14/278309714	VZPKOWYCGWOYRF-SSDOTTSWSA-N	1	261.106	CE	2.181	0	Anodyne	ref	CEABRO	C[C@@H]([NH3+])Cc1ccc(I)cc1	in-vivo
O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1	ZINC000002558134	24/10/64/361241064	JHYXBPPMXZIHKG-CYBMUJFWSA-N	-1	256.257	CE	2.457	1	Anodyne	mid	CEAAMM	O=C1c2ccc([O-])cc2OC[C@@H]1c1ccc(O)cc1	in-man endogenous
O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1	ZINC000002558134	24/10/58/361241058	JHYXBPPMXZIHKG-CYBMUJFWSA-N	0	256.257	CE	2.457	0	Anodyne	ref	CEAARN	O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1	in-man endogenous
CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21	ZINC000002569742	26/40/48/283264048	LTCDLGUFORGHGY-UHFFFAOYSA-N	0	283.306	CE	2.222	0	Anodyne	ref	CEAARN	CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21	in-man endogenous
CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	ZINC000002572325	24/14/09/361241409	CXTATJFJDMJMIY-CYBMUJFWSA-O	0	288.408	CE	2.44	0	Mild	ref	CEEARN	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	in-man endogenous
CCCCNNC(=O)c1ccc(Br)cc1	ZINC000002711885	18/84/51/560188451	BVQCFCYPFJOOAV-UHFFFAOYSA-N	0	271.158	CE	2.484	0	Reactive	ref	CEGARN	CCCCNNC(=O)c1ccc(Br)cc1	in-vitro
OCCNCCCOc1cccc(Cl)c1Cl	ZINC000002903149	84/34/05/169843405	QVEIRCZEBQRCTR-UHFFFAOYSA-N	1	264.152	CE	2.344	0	Anodyne	ref	CEAARO	OCC[NH2+]CCCOc1cccc(Cl)c1Cl	in-vitro
C[C@H](N)Cc1ccc(I)cc1	ZINC000003619527	28/67/80/361286780	VZPKOWYCGWOYRF-ZETCQYMHSA-N	1	261.106	CE	2.181	0	Anodyne	ref	CEABRO	C[C@H]([NH3+])Cc1ccc(I)cc1	in-vivo
C[C@H](N)Cc1cccc(I)c1	ZINC000003622093	90/39/39/169903939	SSMQECSVMNPOLS-ZETCQYMHSA-N	1	261.106	CE	2.181	0	Anodyne	ref	CEABRO	C[C@H]([NH3+])Cc1cccc(I)c1	in-vitro
C[C@@H](N)Cc1cccc(I)c1	ZINC000003622095	28/69/00/361286900	SSMQECSVMNPOLS-SSDOTTSWSA-N	1	261.106	CE	2.181	0	Anodyne	ref	CEABRO	C[C@@H]([NH3+])Cc1cccc(I)c1	in-vitro
CC(C)NC[C@H](O)COc1cccc2c(O)cccc12	ZINC000003651527	90/59/58/169905958	WMYPGILKDMWISO-LBPRGKRZSA-N	1	275.348	CE	2.283	0	Anodyne	ref	CEAARO	CC(C)[NH2+]C[C@H](O)COc1cccc2c(O)cccc12	in-vitro
N=C(N)SCCc1ccc(CCSC(=N)N)cc1	ZINC000003806238	29/07/94/361290794	FZWGDUUJDZCYJR-UHFFFAOYSA-N	2	282.438	CE	2.025	0	Anodyne	ref	CEAARP	NC(=[NH2+])SCCc1ccc(CCSC(N)=[NH2+])cc1	in-vivo
N=C(N)SCCc1cccc(CCSC(=N)N)c1	ZINC000003806239	91/32/40/169913240	YEUSLPIIQGZHQB-UHFFFAOYSA-N	2	282.438	CE	2.025	0	Anodyne	ref	CEAARP	NC(=[NH2+])SCCc1cccc(CCSC(N)=[NH2+])c1	in-vivo
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O	ZINC000003830339	28/97/80/361289780	IXHBTMCLRNMKHZ-LBPRGKRZSA-N	1	291.391	CE	2.333	0	Anodyne	ref	CEAARO	CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O	fda
N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1	ZINC000003830706	45/39/93/394453993	XNYZHCFCZNMTFY-UHFFFAOYSA-N	2	281.323	CE	2.366	0	Clean	ref	CECARP	NC(=[NH2+])c1ccc(/N=N/Nc2ccc(C(N)=[NH2+])cc2)cc1	world
NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1	ZINC000003831139	91/44/67/169914467	YFGHCGITMMYXAQ-LJQANCHMSA-N	0	273.357	CE	2.01	0	Anodyne	ref	CEAARN	NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1	fda
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	ZINC000003831205	26/38/54/283263854	GWUSZQUVEVMBPI-UHFFFAOYSA-N	0	295.298	CE	2.409	0	Bother	ref	CEBARN	CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	investigational
O=C1c2ccc(O)cc2OC[C@H]1c1ccc(O)cc1	ZINC000003833872	29/04/86/361290486	JHYXBPPMXZIHKG-ZDUSSCGKSA-N	-1	256.257	CE	2.457	1	Anodyne	mid	CEAAMM	O=C1c2ccc([O-])cc2OC[C@H]1c1ccc(O)cc1	in-man endogenous
O=C1c2ccc(O)cc2OC[C@H]1c1ccc(O)cc1	ZINC000003833872	29/04/81/361290481	JHYXBPPMXZIHKG-ZDUSSCGKSA-N	0	256.257	CE	2.457	0	Anodyne	ref	CEAARN	O=C1c2ccc(O)cc2OC[C@H]1c1ccc(O)cc1	in-man endogenous
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000003861630	45/36/89/394453689	LQGUBLBATBMXHT-UHFFFAOYSA-N	-2	254.241	CE	2.182	3	Clean	high	CECAHL	Cc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	in-man endogenous
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000003861630	45/36/79/394453679	LQGUBLBATBMXHT-UHFFFAOYSA-N	0	254.241	CE	2.182	0	Clean	ref	CECARN	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	in-man endogenous
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2	ZINC000003861683	45/43/81/394454381	GLEVLJDDWXEYCO-CQSZACIVSA-N	-1	250.294	CE	2.486	0	Anodyne	ref	CEAARM	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)[O-])O2	in-man endogenous
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	ZINC000003869768	29/14/20/361291420	IYRMWMYZSQPJKC-UHFFFAOYSA-N	-1	286.239	CE	2.282	0	Anodyne	ref	CEAARM	O=C1C=C([O-])C=C2OC(c3ccc(O)cc3)C(=O)C(O)=C12	in-man aggregator endogenous
O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	ZINC000003871541	26/50/76/280265076	OTBXOEAOVRKTNQ-UHFFFAOYSA-N	0	256.092	CE	2.117	0	Anodyne	ref	CEAARN	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	fda
N#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)C(=O)O	ZINC000003871914	94/28/13/269942813	JXENNHTVELFRHV-NTEUORMPSA-N	-1	268.316	CE	2.377	0	Reactive	ref	CEGARM	N#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)C(=O)[O-]	in-vitro
O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21	ZINC000003873172	91/88/92/169918892	GXIJYWUWLNHKNW-UHFFFAOYSA-N	0	250.257	CE	2.457	0	Mild	ref	CEEARN	O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21	in-vitro
O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	ZINC000003884670	92/01/20/169920120	ZHXRDXTYPCPBTI-UHFFFAOYSA-N	-1	283.283	CE	2.301	0	Anodyne	ref	CEAARM	O=C([O-])CCCN1C(=O)c2cccc3cccc(c23)C1=O	in-vitro
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O	ZINC000003960707	92/69/72/169926972	SAYGKHKXGCPTLX-UHFFFAOYSA-N	0	279.296	CE	2.144	0	Anodyne	ref	CEAARN	NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O	in-vitro
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000003978794	83/38/52/277833852	FFWOKTFYGVYKIR-UHFFFAOYSA-N	-1	284.267	CE	2.19	3	Clean	high	CECAHM	COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	in-vitro biogenic
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000003978794	83/38/49/277833849	FFWOKTFYGVYKIR-UHFFFAOYSA-N	-2	284.267	CE	2.19	3	Clean	high	CECAHL	COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O	in-vitro biogenic
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000003978794	83/38/45/277833845	FFWOKTFYGVYKIR-UHFFFAOYSA-N	0	284.267	CE	2.19	0	Clean	ref	CECARN	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	in-vitro biogenic
O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1	ZINC000003990028	99/50/39/274995039	WECKJONDRAUFDD-ZDUSSCGKSA-N	0	264.756	CE	2.164	1	Anodyne	mid	CEAAMN	O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1	investigational
O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1	ZINC000003990028	99/50/38/274995038	WECKJONDRAUFDD-ZDUSSCGKSA-N	1	264.756	CE	2.164	0	Anodyne	ref	CEAARO	O=C(N[C@H]1C[NH+]2CCC1CC2)c1ccc(Cl)cc1	investigational
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000004098705	98/30/90/300983090	IRZTUXPRIUZXMP-UHFFFAOYSA-N	-1	254.241	CE	2.182	1	Clean	mid	CECAMM	Cc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O	in-vitro biogenic
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000004098705	98/30/82/300983082	IRZTUXPRIUZXMP-UHFFFAOYSA-N	0	254.241	CE	2.182	0	Clean	ref	CECARN	Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	in-vitro biogenic
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@H]3[C@H]1C5	ZINC000004215567	30/52/46/361305246	LNNWVNGFPYWNQE-GMIGKAJZSA-N	1	271.36	CE	2.451	1	Anodyne	mid	CEAAMO	C[N@H+]1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@H]3[C@H]1C5	in-man