CC[C@]1(c2cccc(O)c2)CCCCN(C)C1	ZINC000000000460	66/92/96/342669296	JLICHNCFTLFZJN-HNNXBMFYSA-N	1	233.355	BG	3.156	1	Anodyne	mid	BGAAMO	CC[C@]1(c2cccc(O)c2)CCCC[N@@H+](C)C1	world
CC[C@]1(c2cccc(O)c2)CCCCN(C)C1	ZINC000000000460	66/92/95/342669295	JLICHNCFTLFZJN-HNNXBMFYSA-N	1	233.355	BG	3.156	0	Anodyne	ref	BGAARO	CC[C@]1(c2cccc(O)c2)CCCC[N@H+](C)C1	world
COc1ccc2ccc(=O)oc2c1CC=C(C)C	ZINC000000000566	22/60/81/175226081	MBRLOUHOWLUMFF-UHFFFAOYSA-N	0	244.29	BG	3.31	0	Anodyne	ref	BGAARN	COc1ccc2ccc(=O)oc2c1CC=C(C)C	in-vitro biogenic
CN(C)CC[C@@H](c1ccccc1)c1ccccn1	ZINC000000000607	81/79/81/383817981	IJHNSHDBIRRJRN-HNNXBMFYSA-N	1	240.35	BG	3.165	0	Anodyne	ref	BGAARO	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	fda
Cc1cc(C[C@@H](C)CC(C)(C)C)n(O)c(=O)c1	ZINC000000000645	05/29/23/178052923	OIQJEQLSYJSNDS-LLVKDONJSA-N	0	237.343	BG	3.009	1	Anodyne	mid	BGAAMN	Cc1cc(C[C@@H](C)CC(C)(C)C)n(O)c(=O)c1	in-man
Cc1cc(C[C@@H](C)CC(C)(C)C)n(O)c(=O)c1	ZINC000000000645	05/29/20/178052920	OIQJEQLSYJSNDS-LLVKDONJSA-N	-1	237.343	BG	3.009	0	Anodyne	ref	BGAARM	Cc1cc(C[C@@H](C)CC(C)(C)C)n([O-])c(=O)c1	in-man
CC[C@@]1(c2cccc(O)c2)CCCCN(C)C1	ZINC000000000854	21/65/81/171216581	JLICHNCFTLFZJN-OAHLLOKOSA-N	1	233.355	BG	3.156	1	Anodyne	mid	BGAAMO	CC[C@@]1(c2cccc(O)c2)CCCC[N@@H+](C)C1	world
CC[C@@]1(c2cccc(O)c2)CCCCN(C)C1	ZINC000000000854	21/65/77/171216577	JLICHNCFTLFZJN-OAHLLOKOSA-N	1	233.355	BG	3.156	0	Anodyne	ref	BGAARO	CC[C@@]1(c2cccc(O)c2)CCCC[N@H+](C)C1	world
O=C(OCc1ccccc1)c1ccccc1	ZINC000000001021	60/50/59/182605059	SESFRYSPDFLNCH-UHFFFAOYSA-N	0	212.248	BG	3.044	0	Anodyne	ref	BGAARN	O=C(OCc1ccccc1)c1ccccc1	world biogenic aggregator
Oc1c(Cl)cc(Cl)c2cccnc12	ZINC000000001131	66/95/10/342669510	WDFKMLRRRCGAKS-UHFFFAOYSA-N	0	214.051	BG	3.247	1	Anodyne	mid	BGAAMN	Oc1c(Cl)cc(Cl)c2cccnc12	world
Oc1c(Cl)cc(Cl)c2cccnc12	ZINC000000001131	66/95/08/342669508	WDFKMLRRRCGAKS-UHFFFAOYSA-N	-1	214.051	BG	3.247	0	Anodyne	ref	BGAARM	[O-]c1c(Cl)cc(Cl)c2cccnc12	world
Cc1c(-c2cnccn2)ssc1=S	ZINC000000001852	66/93/54/342669354	CKNAQFVBEHDJQV-UHFFFAOYSA-N	0	226.351	BG	3.305	0	Anodyne	ref	BGAARN	Cc1c(-c2cnccn2)ssc1=S	world biogenic
Cc1cccc(C)c1NC1=NCCCS1	ZINC000000002248	04/37/83/179043783	BPICBUSOMSTKRF-UHFFFAOYSA-N	1	220.341	BG	3.208	1	Anodyne	mid	BGAAMO	Cc1cccc(C)c1NC1=[NH+]CCCS1	in-man
Cc1cccc(C)c1NC1=NCCCS1	ZINC000000002248	04/37/82/179043782	BPICBUSOMSTKRF-UHFFFAOYSA-N	0	220.341	BG	3.208	0	Anodyne	ref	BGAARN	Cc1cccc(C)c1NC1=NCCCS1	in-man
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1	ZINC000000002647	24/43/15/187244315	HEFNNWSXXWATRW-JTQLQIEISA-N	-1	206.285	BG	3.073	0	Anodyne	ref	BGAARM	CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1	fda
CC(C)C(=O)c1c(C(C)C)nn2ccccc12	ZINC000000004234	66/95/61/342669561	ZJVFLBOZORBYFE-UHFFFAOYSA-N	0	230.311	BG	3.296	0	Anodyne	ref	BGAARN	CC(C)C(=O)c1c(C(C)C)nn2ccccc12	world
NC(=O)N1c2ccccc2C=Cc2ccccc21	ZINC000000004785	25/26/29/181252629	FFGPTBGBLSHEPO-UHFFFAOYSA-N	0	236.274	BG	3.387	0	Anodyne	ref	BGAARN	NC(=O)N1c2ccccc2C=Cc2ccccc21	fda
COc1ccc2cc(CCC(C)=O)ccc2c1	ZINC000000020221	22/46/74/175224674	BLXXJMDCKKHMKV-UHFFFAOYSA-N	0	228.291	BG	3.37	0	Anodyne	ref	BGAARN	COc1ccc2cc(CCC(C)=O)ccc2c1	fda
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	ZINC000000056648	18/81/51/170188151	KNHUKKLJHYUCFP-UHFFFAOYSA-N	0	242.702	BG	3.061	0	Anodyne	ref	BGAARN	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	world
Cc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1	ZINC000000057519	82/10/85/383821085	FSKFPVLPFLJRQB-AWEZNQCLSA-N	0	245.366	BG	3.3	3	Anodyne	high	BGAAHN	Cc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1	world
Cc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1	ZINC000000057519	82/10/80/383821080	FSKFPVLPFLJRQB-AWEZNQCLSA-N	1	245.366	BG	3.3	0	Anodyne	ref	BGAARO	Cc1ccc(C(=O)[C@@H](C)C[NH+]2CCCCC2)cc1	world
Cc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1	ZINC000000057520	82/13/08/383821308	FSKFPVLPFLJRQB-CQSZACIVSA-N	0	245.366	BG	3.3	3	Anodyne	high	BGAAHN	Cc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1	world
Cc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1	ZINC000000057520	82/13/01/383821301	FSKFPVLPFLJRQB-CQSZACIVSA-N	1	245.366	BG	3.3	0	Anodyne	ref	BGAARO	Cc1ccc(C(=O)[C@H](C)C[NH+]2CCCCC2)cc1	world
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	ZINC000000057534	42/16/57/387421657	HUCJFAOMUPXHDK-UHFFFAOYSA-N	1	244.382	BG	3.145	0	Anodyne	ref	BGAARO	Cc1cc(C(C)(C)C)cc(C)c1CC1=[NH+]CCN1	fda
O=c1cc(-c2ccccc2)oc2ccccc12	ZINC000000057674	99/17/22/182991722	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	0	222.243	BG	3.46	0	Anodyne	ref	BGAARN	O=c1cc(-c2ccccc2)oc2ccccc12	in-man metabolite
O=c1c(O)c(-c2ccccc2)oc2ccccc12	ZINC000000057675	67/21/03/342672103	HVQAJTFOCKOKIN-UHFFFAOYSA-N	0	238.242	BG	3.166	0	Anodyne	ref	BGAARN	O=c1c(O)c(-c2ccccc2)oc2ccccc12	in-man endogenous
O=c1cc(-c2ccccc2)oc2ccc(O)cc12	ZINC000000057677	67/21/34/342672134	GPZYYYGYCRFPBU-UHFFFAOYSA-N	0	238.242	BG	3.166	0	Anodyne	ref	BGAARN	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	in-vitro biogenic
O=C1C[C@H](c2ccccc2)Oc2ccccc21	ZINC000000058113	89/14/88/355891488	ZONYXWQDUYMKFB-OAHLLOKOSA-N	0	224.259	BG	3.393	0	Anodyne	ref	BGAARN	O=C1C[C@H](c2ccccc2)Oc2ccccc21	biogenic in-vivo
O=C1C[C@@H](c2ccccc2)Oc2ccccc21	ZINC000000058114	77/77/51/182777751	ZONYXWQDUYMKFB-HNNXBMFYSA-N	0	224.259	BG	3.393	0	Anodyne	ref	BGAARN	O=C1C[C@@H](c2ccccc2)Oc2ccccc21	in-vivo
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	ZINC000000105216	22/45/21/175224521	CMWTZPSULFXXJA-VIFPVBQESA-N	-1	230.263	BG	3.037	0	Anodyne	ref	BGAARM	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	fda
c1ccc(Cc2nc3ccccc3[nH]2)cc1	ZINC000000113392	52/76/01/384527601	YTLQFZVCLXFFRK-UHFFFAOYSA-N	1	208.264	BG	3.154	2	Anodyne	low	BGAALO	c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1	in-man
c1ccc(Cc2nc3ccccc3[nH]2)cc1	ZINC000000113392	52/75/88/384527588	YTLQFZVCLXFFRK-UHFFFAOYSA-N	0	208.264	BG	3.154	0	Anodyne	ref	BGAARN	c1ccc(Cc2nc3ccccc3[nH]2)cc1	in-man
CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	ZINC000000113398	82/73/87/383827387	HEFNNWSXXWATRW-SNVBAGLBSA-N	-1	206.285	BG	3.073	0	Anodyne	ref	BGAARM	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	fda
COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	ZINC000000113439	22/46/51/175224651	CMWTZPSULFXXJA-SECBINFHSA-N	-1	230.263	BG	3.037	0	Anodyne	ref	BGAARM	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	world
Oc1ccccc1-c1ccc2cccnc2n1	ZINC000000154226	29/88/88/183298888	AYKMXKNVEUMLFQ-UHFFFAOYSA-N	-1	222.247	BG	3.002	3	Anodyne	high	BGAAHM	[O-]c1ccccc1-c1ccc2cccnc2n1	 
Oc1ccccc1-c1ccc2cccnc2n1	ZINC000000154226	29/88/85/183298885	AYKMXKNVEUMLFQ-UHFFFAOYSA-N	0	222.247	BG	3.002	0	Anodyne	ref	BGAARN	Oc1ccccc1-c1ccc2cccnc2n1	 
O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1	ZINC000000155234	36/26/72/182362672	JCAFGYWSIWYMOX-UHFFFAOYSA-N	0	236.274	BG	3.42	0	Anodyne	ref	BGAARN	O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1	in-vitro
O=C(c1ccc(O)cc1)c1ccc(Cl)cc1	ZINC000000155545	67/76/10/342677610	RUETVLNXAGWCDS-UHFFFAOYSA-N	-1	232.666	BG	3.277	1	Anodyne	mid	BGAAMM	O=C(c1ccc([O-])cc1)c1ccc(Cl)cc1	in-vitro
O=C(c1ccc(O)cc1)c1ccc(Cl)cc1	ZINC000000155545	67/76/08/342677608	RUETVLNXAGWCDS-UHFFFAOYSA-N	0	232.666	BG	3.277	0	Anodyne	ref	BGAARN	O=C(c1ccc(O)cc1)c1ccc(Cl)cc1	in-vitro
Nc1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000000155592	67/76/49/342677649	ZUWXHHBROGLWNH-UHFFFAOYSA-N	0	231.682	BG	3.153	0	Anodyne	ref	BGAARN	Nc1ccc(Cl)cc1C(=O)c1ccccc1	in-vitro
COc1ccc2cc(C(C)=O)ccc2c1	ZINC000000164714	22/37/78/175223778	GGWCZBGAIGGTDA-UHFFFAOYSA-N	0	200.237	BG	3.051	0	Anodyne	ref	BGAARN	COc1ccc2cc(C(C)=O)ccc2c1	in-vitro
CN(C)CC[C@H](c1ccccc1)c1ccccn1	ZINC000000508068	47/69/56/172476956	IJHNSHDBIRRJRN-OAHLLOKOSA-N	1	240.35	BG	3.165	0	Anodyne	ref	BGAARO	C[NH+](C)CC[C@H](c1ccccc1)c1ccccn1	fda
C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@@H]12	ZINC000000525655	87/58/94/187875894	CVUANYCQTOGILD-JLNYLFASSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@@H]12	in-man endogenous
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CCC(=C)[C@H]21	ZINC000000898477	22/56/13/188225613	NETSQGRTUNRXEO-XUXIUFHCSA-N	0	230.307	BG	3.017	0	Mild	ref	BGEARN	C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CCC(=C)[C@H]21	in-vitro biogenic
Oc1cc(O)cc(/C=C/c2ccccc2)c1	ZINC000000901115	26/06/77/183260677	YCVPRTHEGLPYPB-VOTSOKGWSA-N	0	212.248	BG	3.268	0	Anodyne	ref	BGAARN	Oc1cc(O)cc(/C=C/c2ccccc2)c1	in-vitro biogenic
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@H]12	ZINC000001567077	41/12/24/574411224	PXOYOCNNSUAQNS-YYWQGFNFSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@H]12	in-man endogenous
CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13	ZINC000001648536	12/60/35/168126035	ISFMXVMWEWLJGJ-NZBPQXDJSA-N	0	234.339	BG	3.177	0	Anodyne	ref	BGAARN	CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13	in-man endogenous
O=C1c2ccccc2CCc2ccccc21	ZINC000001681580	84/62/82/182846282	BMVWCPGVLSILMU-UHFFFAOYSA-N	0	208.26	BG	3.016	0	Anodyne	ref	BGAARN	O=C1c2ccccc2CCc2ccccc21	in-vitro
NCCC(c1ccccc1)c1ccccc1	ZINC000001723265	37/05/46/181370546	KISZTEOELCMZPY-UHFFFAOYSA-N	1	211.308	BG	3.167	0	Anodyne	ref	BGAARO	[NH3+]CCC(c1ccccc1)c1ccccc1	in-vivo
Cc1cc(C[C@H](C)CC(C)(C)C)n(O)c(=O)c1	ZINC000002020088	05/63/24/178056324	OIQJEQLSYJSNDS-NSHDSACASA-N	0	237.343	BG	3.009	1	Anodyne	mid	BGAAMN	Cc1cc(C[C@H](C)CC(C)(C)C)n(O)c(=O)c1	in-man
Cc1cc(C[C@H](C)CC(C)(C)C)n(O)c(=O)c1	ZINC000002020088	05/63/21/178056321	OIQJEQLSYJSNDS-NSHDSACASA-N	-1	237.343	BG	3.009	0	Anodyne	ref	BGAARM	Cc1cc(C[C@H](C)CC(C)(C)C)n([O-])c(=O)c1	in-man
C=C1C[C@@]2(O)O[C@]3(C[C@@H]2C(C)C)[C@H]1CC[C@H]3C	ZINC000002563658	32/00/33/398320033	QRMPRVXWPCLVNI-QKGCVVFFSA-N	0	236.355	BG	3.112	0	Mild	ref	BGEARN	C=C1C[C@@]2(O)O[C@]3(C[C@@H]2C(C)C)[C@H]1CC[C@H]3C	in-man endogenous
NC(=O)N1c2ccccc2CCc2ccccc21	ZINC000003008650	25/30/02/181253002	PHNLCHMJDSSPDQ-UHFFFAOYSA-N	0	238.29	BG	3.002	0	Anodyne	ref	BGAARN	NC(=O)N1c2ccccc2CCc2ccccc21	in-vitro
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	ZINC000003159526	41/19/46/574411946	CVUANYCQTOGILD-BHPKHCPMSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1CCC[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	in-man endogenous
Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1	ZINC000003834201	02/85/83/384028583	WUWDLXZGHZSWQZ-XYOKQWHBSA-N	0	238.29	BG	3.124	0	Anodyne	ref	BGAARN	Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1	 
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12	ZINC000003881905	78/08/78/386780878	PXOYOCNNSUAQNS-AGNJHWRGSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12	in-vitro biogenic
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12	ZINC000003882003	58/43/68/188584368	CVUANYCQTOGILD-QVHKTLOISA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12	in-vitro biogenic
C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@@H]12	ZINC000003897049	87/47/97/187874797	CVUANYCQTOGILD-XPCVCDNBSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@@H]12	in-man endogenous
O=C(/C=C/c1ccc(O)cc1)c1ccccc1	ZINC000004090723	83/74/90/181837490	PWWCDTYUYPOAIU-DHZHZOJOSA-N	0	224.259	BG	3.288	0	Mild	ref	BGEARN	O=C(/C=C/c1ccc(O)cc1)c1ccccc1	in-vitro
Cc1cccc([C@H](C)c2cnc[nH]2)c1C	ZINC000004632106	24/68/91/187246891	CUHVIMMYOGQXCV-NSHDSACASA-N	1	200.285	BG	3.178	2	Anodyne	low	BGAALO	Cc1cccc([C@H](C)c2c[nH]c[nH+]2)c1C	fda
Cc1cccc([C@H](C)c2cnc[nH]2)c1C	ZINC000004632106	24/68/89/187246889	CUHVIMMYOGQXCV-NSHDSACASA-N	0	200.285	BG	3.178	0	Anodyne	ref	BGAARN	Cc1cccc([C@H](C)c2c[nH]cn2)c1C	fda
Cc1cccc([C@@H](C)c2cnc[nH]2)c1C	ZINC000004676236	75/03/11/342750311	CUHVIMMYOGQXCV-LLVKDONJSA-N	1	200.285	BG	3.178	2	Anodyne	low	BGAALO	Cc1cccc([C@@H](C)c2c[nH]c[nH+]2)c1C	in-man
Cc1cccc([C@@H](C)c2cnc[nH]2)c1C	ZINC000004676236	75/03/08/342750308	CUHVIMMYOGQXCV-LLVKDONJSA-N	0	200.285	BG	3.178	0	Anodyne	ref	BGAARN	Cc1cccc([C@@H](C)c2c[nH]cn2)c1C	in-man
CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21	ZINC000004793192	75/23/58/342752358	BGVLELSCIHASRV-QPEQYQDCSA-N	0	249.335	BG	3.058	0	Mild	ref	BGEARN	CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21	in-vitro
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@@H]12	ZINC000004832996	47/87/57/344478757	PXOYOCNNSUAQNS-DLXBUUHESA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@@H]12	in-man endogenous
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]12	ZINC000004832997	41/23/91/574412391	PXOYOCNNSUAQNS-GVAXYQGFSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]12	in-man endogenous
COc1ccc2c([C@H](C)C(=O)O)cccc2c1	ZINC000006030370	20/54/01/175205401	XQMPFCWHEKIBNV-VIFPVBQESA-N	-1	230.263	BG	3.037	0	Anodyne	ref	BGAARM	COc1ccc2c([C@H](C)C(=O)[O-])cccc2c1	in-vitro
COc1ccc2c([C@@H](C)C(=O)O)cccc2c1	ZINC000006037142	20/57/76/175205776	XQMPFCWHEKIBNV-SECBINFHSA-N	-1	230.263	BG	3.037	0	Anodyne	ref	BGAARM	COc1ccc2c([C@@H](C)C(=O)[O-])cccc2c1	in-vitro
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@H]12	ZINC000006361658	40/74/71/188407471	NETSQGRTUNRXEO-YIYPIFLZSA-N	0	230.307	BG	3.017	0	Mild	ref	BGEARN	C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@H]12	in-vitro biogenic
COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1	ZINC000006483567	00/59/29/175005929	KUWZXOMQXYWKBS-NSCUHMNNSA-N	0	242.274	BG	3.277	0	Anodyne	ref	BGAARN	COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1	in-vitro biogenic
O=C1Nc2ccccc2/C1=C\c1ccc(F)cc1	ZINC000012339634	31/16/25/384311625	QIERHADIMMFZNE-UKTHLTGXSA-N	0	239.249	BG	3.318	0	Anodyne	ref	BGAARN	O=C1Nc2ccccc2/C1=C\c1ccc(F)cc1	 
Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1	ZINC000012410091	31/92/39/384319239	WUWDLXZGHZSWQZ-WQLSENKSSA-N	0	238.29	BG	3.124	0	Anodyne	ref	BGAARN	Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1	world aggregator
O=C(Nc1ccccc1)Nc1ccccc1	ZINC000012416741	37/57/15/182375715	GWEHVDNNLFDJLR-UHFFFAOYSA-N	0	212.252	BG	3.331	0	Anodyne	ref	BGAARN	O=C(Nc1ccccc1)Nc1ccccc1	in-man endogenous
COc1ccc2c(c1)[nH]c1c(C)nccc12	ZINC000018847046	21/78/74/175217874	BXNJHAXVSOCGBA-UHFFFAOYSA-N	1	212.252	BG	3.033	2	Anodyne	low	BGAALO	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	in-man aggregator endogenous
COc1ccc2c(c1)[nH]c1c(C)nccc12	ZINC000018847046	21/78/68/175217868	BXNJHAXVSOCGBA-UHFFFAOYSA-N	0	212.252	BG	3.033	0	Anodyne	ref	BGAARN	COc1ccc2c(c1)[nH]c1c(C)nccc12	in-man aggregator endogenous
N#CCc1ccc(OCc2ccc(F)cc2)cc1	ZINC000019426331	10/80/95/188108095	PXFUNIXWNXRVEJ-UHFFFAOYSA-N	0	241.265	BG	3.471	0	Mild	ref	BGEARN	N#CCc1ccc(OCc2ccc(F)cc2)cc1	 
C/C=C/C1=CC=C(OC=S)C(=S)C1=S	ZINC000022116565	10/04/90/347100490	AIQOPQLHNJRCLV-NSCUHMNNSA-N	0	240.374	BG	3.1	0	Anodyne	ref	BGAARN	C/C=C/C1=CC=C(OC=S)C(=S)C1=S	 
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12	ZINC000025757829	98/52/27/397985227	LBOJYSIDWZQNJS-CVEARBPZSA-N	0	221.303	BG	3.151	3	Anodyne	high	BGAAHN	C[C@]12N[C@H](Cc3ccccc31)c1ccccc12	in-man
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12	ZINC000025757829	98/52/22/397985222	LBOJYSIDWZQNJS-CVEARBPZSA-N	1	221.303	BG	3.151	0	Anodyne	ref	BGAARO	C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12	in-man
C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	ZINC000026011425	09/95/81/343099581	LBOJYSIDWZQNJS-JKSUJKDBSA-N	0	221.303	BG	3.151	3	Anodyne	high	BGAAHN	C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	in-vitro
C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	ZINC000026011425	09/95/77/343099577	LBOJYSIDWZQNJS-JKSUJKDBSA-N	1	221.303	BG	3.151	0	Anodyne	ref	BGAARO	C[C@@]12[NH2+][C@@H](Cc3ccccc31)c1ccccc12	in-vitro
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@H]12	ZINC000043604260	41/48/48/574414848	PXOYOCNNSUAQNS-XKFJNSEWSA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@H]12	in-man endogenous
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(=C)CC[C@H]12	ZINC000043704783	70/85/73/343708573	NETSQGRTUNRXEO-AAVRWANBSA-N	0	230.307	BG	3.017	0	Mild	ref	BGEARN	C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(=C)CC[C@H]12	 
C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@H]12	ZINC000044602242	41/48/41/574414841	CVUANYCQTOGILD-COMQUAJESA-N	0	232.323	BG	3.241	0	Mild	ref	BGEARN	C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@H]12	in-man endogenous
C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13	ZINC000070466453	06/57/58/387065758	QRMPRVXWPCLVNI-YYFQZIEXSA-N	0	236.355	BG	3.112	0	Mild	ref	BGEARN	C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13	in-vitro biogenic
CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O	ZINC000078934733	33/60/38/259336038	CWPGNVFCJOPXFB-UHFFFAOYSA-N	-1	242.274	BG	3.077	1	Mild	mid	BGEAMM	CC(C)=CCC1=C([O-])C(=O)c2ccccc2C1=O	in-vitro
CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O	ZINC000078934733	33/60/34/259336034	CWPGNVFCJOPXFB-UHFFFAOYSA-N	-1	242.274	BG	3.077	0	Mild	ref	BGEARM	CC(C)=CCC1=C([O-])c2ccccc2C(=O)C1=O	in-vitro
Cc1cccc(C)c1/N=C(/O)[C@@H]1CCCCN1	ZINC000084316941	02/91/15/179029115	SILRCGDPZGQJOQ-LBPRGKRZSA-N	0	232.327	BG	3.034	3	Mild	high	BGEAHN	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1	world
Cc1cccc(C)c1/N=C(/O)[C@@H]1CCCCN1	ZINC000084316941	02/91/13/179029113	SILRCGDPZGQJOQ-LBPRGKRZSA-N	1	232.327	BG	3.034	0	Mild	ref	BGEARO	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH2+]1	world
C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@@H]13	ZINC000085491784	51/36/11/256513611	QRMPRVXWPCLVNI-SBJFKYEJSA-N	0	236.355	BG	3.112	0	Mild	ref	BGEBRN	C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@@H]13	in-man endogenous
Cc1cccc(C)c1/N=C(\O)[C@H]1CCCCN1	ZINC000095618615	02/94/70/179029470	SILRCGDPZGQJOQ-GFCCVEGCSA-N	0	232.327	BG	3.034	3	Mild	high	BGEAHN	Cc1cccc(C)c1NC(=O)[C@H]1CCCCN1	world
Cc1cccc(C)c1/N=C(\O)[C@H]1CCCCN1	ZINC000095618615	02/94/67/179029467	SILRCGDPZGQJOQ-GFCCVEGCSA-N	1	232.327	BG	3.034	0	Mild	ref	BGEARO	Cc1cccc(C)c1NC(=O)[C@H]1CCCC[NH2+]1	world
CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21	ZINC000100411858	90/61/30/342906130	BGVLELSCIHASRV-NTUHNPAUSA-N	0	249.335	BG	3.058	0	Mild	ref	BGEARN	CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21	in-vitro
C=C(Cc1ccccc1Cl)C(=O)OCC	ZINC000147260541	32/41/38/583324138	VTAOWWAFBSFWSG-UHFFFAOYSA-N	0	224.687	BG	3.002	0	Anodyne	ref	BGAARN	C=C(Cc1ccccc1Cl)C(=O)OCC	 
C=C1CC[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	ZINC000253617859	66/50/43/518665043	NETSQGRTUNRXEO-REWJHTLYSA-N	0	230.307	BG	3.017	0	Mild	ref	BGEBRN	C=C1CC[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	in-vitro biogenic
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1CCC(=C)[C@@H]12	ZINC000253617860	66/50/56/518665056	NETSQGRTUNRXEO-RFQIPJPRSA-N	0	230.307	BG	3.017	0	Mild	ref	BGEBRN	C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1CCC(=C)[C@@H]12	 
C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@H](C)CC[C@H]13	ZINC000257525085	70/54/78/388705478	QRMPRVXWPCLVNI-ARILJUKYSA-N	0	236.355	BG	3.112	0	Mild	ref	BGEBRN	C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@H](C)CC[C@H]13	in-man
C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@H]13	ZINC000257525086	51/35/91/256513591	QRMPRVXWPCLVNI-VYDRJRHOSA-N	0	236.355	BG	3.112	0	Mild	ref	BGEBRN	C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@H]13	in-man