C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000000000315	11/60/64/361116064	DPSPPJIUMHPXMA-ZETCQYMHSA-N	0	261.252	CE	2.346	2	Anodyne	low	CEAALN	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	world
C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000000000315	11/60/50/361116050	DPSPPJIUMHPXMA-ZETCQYMHSA-N	-1	261.252	CE	2.346	0	Anodyne	ref	CEAARM	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	world
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
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1	ZINC000000000857	06/08/14/275060814	WZRCQWQRFZITDX-AWEZNQCLSA-N	0	271.316	CE	2.233	3	Clean	high	CECAHN	Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1	investigational endogenous
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1	ZINC000000000857	06/08/13/275060813	WZRCQWQRFZITDX-AWEZNQCLSA-N	1	271.316	CE	2.233	0	Clean	ref	CECARO	Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	investigational endogenous
Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1	ZINC000000000909	11/66/02/361116602	SOYCMDCMZDHQFP-UHFFFAOYSA-N	-1	255.273	CE	2.127	0	Anodyne	ref	CEAARM	Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1	in-man
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
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1	ZINC000000002645	68/64/17/283686417	ATCGGEJZONJOCL-UHFFFAOYSA-N	0	256.096	CE	2.01	0	Anodyne	ref	CEAARN	Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1	world
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
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
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1	ZINC000000008107	11/66/52/361116652	XHWRWCSCBDLOLM-UHFFFAOYSA-N	0	284.344	CE	2.36	0	Anodyne	ref	CEAARN	Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1	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
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
CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1	ZINC000000057532	12/25/62/361122562	BGDKAVGWHJFAGW-INIZCTEOSA-N	0	284.359	CE	2.206	0	Anodyne	ref	CEAARN	CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1	fda
CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1	ZINC000000057533	12/24/28/361122428	BGDKAVGWHJFAGW-MRXNPFEDSA-N	0	284.359	CE	2.206	0	Anodyne	ref	CEAARN	CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1	fda
CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C(=O)O	ZINC000000105181	44/81/00/394448100	JLIDBLDQVAYHNE-XQFZKXHBSA-N	-1	264.321	CE	2.25	0	Mild	ref	CEEARM	CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C(=O)[O-]	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
C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000000156820	13/68/49/361136849	DPSPPJIUMHPXMA-SSDOTTSWSA-N	0	261.252	CE	2.346	2	Anodyne	low	CEAALN	C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	world
C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000000156820	13/68/38/361136838	DPSPPJIUMHPXMA-SSDOTTSWSA-N	-1	261.252	CE	2.346	0	Anodyne	ref	CEAARM	C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	world
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
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O	ZINC000000404472	44/91/70/394449170	JLIDBLDQVAYHNE-IBPUIESWSA-N	-1	264.321	CE	2.25	0	Mild	ref	CEEARM	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)[O-]	in-man endogenous
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
Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1	ZINC000000896041	06/07/96/275060796	WZRCQWQRFZITDX-CQSZACIVSA-N	0	271.316	CE	2.233	3	Clean	high	CECAHN	Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1	investigational endogenous
Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1	ZINC000000896041	06/07/95/275060795	WZRCQWQRFZITDX-CQSZACIVSA-N	1	271.316	CE	2.233	0	Clean	ref	CECARO	Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	investigational endogenous
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
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	ZINC000001530716	20/76/17/361207617	TTWJBBZEZQICBI-UHFFFAOYSA-N	1	299.802	CE	2.002	0	Anodyne	ref	CEAARO	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	fda
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	ZINC000001530938	45/15/24/394451524	VDANGULDQQJODZ-UHFFFAOYSA-N	0	270.76	CE	2.421	3	Anodyne	high	CEAAHN	CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	fda
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	ZINC000001530938	45/15/16/394451516	VDANGULDQQJODZ-UHFFFAOYSA-N	1	270.76	CE	2.421	0	Anodyne	ref	CEAARO	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl	fda
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
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
O=C(N[C@@H]1CN2CCC1CC2)c1ccc(Cl)cc1	ZINC000001912635	98/86/17/274988617	WECKJONDRAUFDD-CYBMUJFWSA-N	0	264.756	CE	2.164	1	Anodyne	mid	CEAAMN	O=C(N[C@@H]1CN2CCC1CC2)c1ccc(Cl)cc1	 
O=C(N[C@@H]1CN2CCC1CC2)c1ccc(Cl)cc1	ZINC000001912635	98/86/13/274988613	WECKJONDRAUFDD-CYBMUJFWSA-N	1	264.756	CE	2.164	0	Anodyne	ref	CEAARO	O=C(N[C@@H]1C[NH+]2CCC1CC2)c1ccc(Cl)cc1	 
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
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000002015151	22/64/80/361226480	NEZONWMXZKDMKF-JTQLQIEISA-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	ZINC000002015151	22/64/76/361226476	NEZONWMXZKDMKF-JTQLQIEISA-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	ZINC000002015151	22/64/69/361226469	NEZONWMXZKDMKF-JTQLQIEISA-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
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
CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1	ZINC000002507482	23/64/10/361236410	SAMPCPXASLJTOX-UHFFFAOYSA-N	0	280.327	CE	2.312	0	Bother	ref	CEBARN	CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1	 
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
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
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
O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000003896824	25/21/84/304252184	ASDLSKCKYGVMAI-UHFFFAOYSA-N	-1	252.225	CE	2.16	0	Clean	ref	CECARM	O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O	in-vitro biogenic
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
N=C(N)SCc1ccc(CSC(=N)N)s1	ZINC000004467418	96/93/35/169969335	XGDUNTSTRCLVLN-UHFFFAOYSA-N	2	260.413	CE	2.001	0	Anodyne	ref	CEAARP	NC(=[NH2+])SCc1ccc(CSC(N)=[NH2+])s1	in-vitro
CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O	ZINC000004492869	92/81/68/277928168	JLIDBLDQVAYHNE-QHFMCZIYSA-N	-1	264.321	CE	2.25	0	Mild	ref	CEEARM	CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)[O-]	in-vitro biogenic
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O	ZINC000004492870	45/65/76/394456576	JLIDBLDQVAYHNE-YKALOCIXSA-N	-1	264.321	CE	2.25	0	Mild	ref	CEEARM	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-]	in-vitro
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	ZINC000005842416	14/63/71/170146371	JVXZRQGOGOXCEC-UHFFFAOYSA-N	-2	286.239	CE	2.282	3	Clean	high	CECAHL	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(O)c([O-])c12	biogenic in-vivo
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	ZINC000005842416	14/63/69/170146369	JVXZRQGOGOXCEC-UHFFFAOYSA-N	0	286.239	CE	2.282	2	Clean	low	CECALN	O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	biogenic in-vivo
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	ZINC000005842416	14/63/68/170146368	JVXZRQGOGOXCEC-UHFFFAOYSA-N	-1	286.239	CE	2.282	0	Clean	ref	CECARM	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(O)c(O)c12	biogenic in-vivo
O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	ZINC000005924265	15/60/54/170156054	FDTZUTSGGSRHQF-UHFFFAOYSA-N	-1	265.25	CE	2.009	1	Bother	mid	CEBAMM	O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1[O-]	world
O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	ZINC000005924265	15/60/52/170156052	FDTZUTSGGSRHQF-UHFFFAOYSA-N	0	265.25	CE	2.009	0	Bother	ref	CEBARN	O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	world
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	ZINC000008143788	10/78/20/560107820	BLUAFEHZUWYNDE-NNWCWBAJSA-N	0	282.336	CE	2.395	0	Reactive	ref	CEGARN	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	world biogenic
CN1CCN(c2nc3ccccc3nc2Cl)CC1	ZINC000011765407	74/71/84/414747184	FFXVTQDGTKEXHF-UHFFFAOYSA-N	1	262.744	CE	2.035	2	Anodyne	low	CEAALO	C[NH+]1CCN(c2nc3ccccc3nc2Cl)CC1	in-vitro
CN1CCN(c2nc3ccccc3nc2Cl)CC1	ZINC000011765407	74/71/83/414747183	FFXVTQDGTKEXHF-UHFFFAOYSA-N	0	262.744	CE	2.035	0	Anodyne	ref	CEAARN	CN1CCN(c2nc3ccccc3nc2Cl)CC1	in-vitro
N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccccc1	ZINC000012352668	21/15/51/560211551	TUCIOBMMDDOEMM-ZSOIEALJSA-N	-1	294.31	CE	2.321	3	Reactive	high	CEGAHM	N#C/C(=C/c1ccc([O-])c(O)c1)C(=O)NCc1ccccc1	in-vitro
N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccccc1	ZINC000012352668	21/15/48/560211548	TUCIOBMMDDOEMM-ZSOIEALJSA-N	-1	294.31	CE	2.321	0	Reactive	ref	CEGARM	N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccccc1	in-vitro
CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1	ZINC000012414057	38/45/04/361384504	RBTBFTRPCNLSDE-UHFFFAOYSA-N	1	284.408	CE	2.499	0	Bother	ref	CEBARO	CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1	fda aggregator
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O	ZINC000012428433	38/52/52/361385252	AYMYWHCQALZEGT-ORCRQEGFSA-N	-2	272.256	CE	2.405	3	Mild	high	CEEAHL	O=C(/C=C/c1ccc(O)c(O)c1)c1ccc([O-])cc1[O-]	biogenic in-vivo
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O	ZINC000012428433	38/52/49/361385249	AYMYWHCQALZEGT-ORCRQEGFSA-N	0	272.256	CE	2.405	1	Mild	mid	CEEAMN	O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O	biogenic in-vivo
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O	ZINC000012428433	38/52/19/361385219	AYMYWHCQALZEGT-ORCRQEGFSA-N	-1	272.256	CE	2.405	0	Mild	ref	CEEARM	O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1[O-]	biogenic in-vivo
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O	ZINC000013537284	43/11/43/361431143	JSWZEAMFRNKZNL-UHFFFAOYSA-N	1	294.358	CE	2.408	2	Anodyne	low	CEAALO	Cc1[nH+]c[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O	fda
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O	ZINC000013537284	43/11/35/361431135	JSWZEAMFRNKZNL-UHFFFAOYSA-N	0	294.358	CE	2.408	0	Anodyne	ref	CEAARN	Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O	fda
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCNCC1)C2	ZINC000013744633	44/05/64/361440564	PGBZORAISITZTF-CYBMUJFWSA-N	1	289.375	CE	2.449	0	Anodyne	ref	CEAARO	COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[NH2+]CC1)C2	world endogenous
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCNCC1)C2	ZINC000013744635	58/68/97/170586897	PGBZORAISITZTF-ZDUSSCGKSA-N	1	289.375	CE	2.449	0	Anodyne	ref	CEAARO	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH2+]CC1)C2	world endogenous
C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1	ZINC000014962724	46/27/90/361462790	DFURSNCTQGJRRX-JYRVWZFOSA-N	0	282.303	CE	2.388	0	Anodyne	ref	CEAARN	C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1	in-vivo
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	ZINC000015449187	09/67/09/560096709	BJDCWCLMFKKGEE-ISOSDAIHSA-N	0	284.352	CE	2.187	0	Reactive	ref	CEGARN	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	world biogenic