COc1ccc(O)c(C(C)(C)C)c1	ZINC000000001080	92/37/84/342923784	MRBKEAMVRSLQPH-UHFFFAOYSA-N	0	180.247	AF	2.698	0	Anodyne	ref	AFAARN	COc1ccc(O)c(C(C)(C)C)c1	in-man endogenous
Oc1ccc(Cl)c2c1CCC2	ZINC000000001122	92/37/20/342923720	ATAJVFBUUIBIEO-UHFFFAOYSA-N	0	168.623	AF	2.534	0	Anodyne	ref	AFAARN	Oc1ccc(Cl)c2c1CCC2	in-man
Cc1cc(O)cc(C)c1Cl	ZINC000000001132	92/38/29/342923829	OSDLLIBGSJNGJE-UHFFFAOYSA-N	0	156.612	AF	2.662	0	Anodyne	ref	AFAARN	Cc1cc(O)cc(C)c1Cl	in-man
Oc1ccc(Cl)c2cccnc12	ZINC000000001209	92/37/99/342923799	CTQMJYWDVABFRZ-UHFFFAOYSA-N	-1	179.606	AF	2.594	3	Anodyne	high	AFAAHM	[O-]c1ccc(Cl)c2cccnc12	in-man
Oc1ccc(Cl)c2cccnc12	ZINC000000001209	92/37/97/342923797	CTQMJYWDVABFRZ-UHFFFAOYSA-N	0	179.606	AF	2.594	0	Anodyne	ref	AFAARN	Oc1ccc(Cl)c2cccnc12	in-man
O=C1CCc2c(ccc3ccccc23)O1	ZINC000000027374	37/67/38/169376738	ISFPDBUKMJDAJH-UHFFFAOYSA-N	0	198.221	AF	2.691	0	Anodyne	ref	AFAARN	O=C1CCc2c(ccc3ccccc23)O1	in-vitro
c1ccc2c(c1)[nH]c1cnccc12	ZINC000000066039	47/97/25/169479725	AIFRHYZBTHREPW-UHFFFAOYSA-N	0	168.199	AF	2.716	0	Anodyne	ref	AFAARN	c1ccc2c(c1)[nH]c1cnccc12	in-man endogenous
O=c1ccc2ccc3occc3c2o1	ZINC000000073700	26/97/55/351269755	XDROKJSWHURZGO-UHFFFAOYSA-N	0	186.166	AF	2.539	0	Anodyne	ref	AFAARN	O=c1ccc2ccc3occc3c2o1	in-man endogenous
O=c1ccc2cc3ccoc3cc2o1	ZINC000000120283	27/10/02/351271002	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	0	186.166	AF	2.539	0	Anodyne	ref	AFAARN	O=c1ccc2cc3ccoc3cc2o1	in-man endogenous
O=C(c1ccccc1)c1ccc(O)cc1	ZINC000000388760	36/36/83/169363683	NPFYZDNDJHZQKY-UHFFFAOYSA-N	-1	198.221	AF	2.623	1	Anodyne	mid	AFAAMM	O=C(c1ccccc1)c1ccc([O-])cc1	in-vitro
O=C(c1ccccc1)c1ccc(O)cc1	ZINC000000388760	36/36/82/169363682	NPFYZDNDJHZQKY-UHFFFAOYSA-N	0	198.221	AF	2.623	0	Anodyne	ref	AFAARN	O=C(c1ccccc1)c1ccc(O)cc1	in-vitro
COc1ccc2ccccc2c1	ZINC000000967412	26/44/20/168264420	LUZDYPLAQQGJEA-UHFFFAOYSA-N	0	158.2	AF	2.848	0	Anodyne	ref	AFAARN	COc1ccc2ccccc2c1	in-man endogenous
C/C=C/c1ccc(OC)cc1	ZINC000000967630	06/75/12/166067512	RUVINXPYWBROJD-ONEGZZNKSA-N	0	148.205	AF	2.728	0	Anodyne	ref	AFAARN	C/C=C/c1ccc(OC)cc1	in-man metabolite
Oc1ccc2ccccc2c1	ZINC000000967928	28/31/49/351283149	JWAZRIHNYRIHIV-UHFFFAOYSA-N	0	144.173	AF	2.545	0	Anodyne	ref	AFAARN	Oc1ccc2ccccc2c1	world endogenous
CN1C(C)(C)CCCC1(C)C	ZINC000001482137	94/57/14/342945714	XULIXFLCVXWHRF-UHFFFAOYSA-N	1	155.285	AF	2.659	0	Anodyne	ref	AFAARO	C[NH+]1C(C)(C)CCCC1(C)C	world
CC(C)=CCC/C(C)=C/C=O	ZINC000001529208	20/76/34/171207634	WTEVQBCEXWBHNA-JXMROGBWSA-N	0	152.237	AF	2.878	0	Reactive	ref	AFGARN	CC(C)=CCC/C(C)=C/C=O	in-man endogenous
CC(C)=CCC[C@@H](C)CCO	ZINC000001531601	28/70/61/351287061	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	0	156.269	AF	2.751	0	Anodyne	ref	AFAARN	CC(C)=CCC[C@@H](C)CCO	in-man endogenous
CC(C)=CCC[C@H](C)CCO	ZINC000001532246	41/62/30/166416230	QMVPMAAFGQKVCJ-JTQLQIEISA-N	0	156.269	AF	2.751	0	Anodyne	ref	AFAARN	CC(C)=CCC[C@H](C)CCO	in-man endogenous
CCCCOC(=O)OCCCC	ZINC000001586754	90/45/85/166904585	QLVWOKQMDLQXNN-UHFFFAOYSA-N	0	174.24	AF	2.74	0	Anodyne	ref	AFAARN	CCCCOC(=O)OCCCC	 
CCCC[C@H](O)c1ccccc1	ZINC000001586772	94/95/58/342949558	OVGORFFCBUIFIA-NSHDSACASA-N	0	164.248	AF	2.91	0	Anodyne	ref	AFAARN	CCCC[C@H](O)c1ccccc1	in-man
Fc1cccc2ccccc12	ZINC000001680348	08/77/34/169087734	CWLKTJOTWITYSI-UHFFFAOYSA-N	0	146.164	AF	2.979	0	Anodyne	ref	AFAARN	Fc1cccc2ccccc12	in-vitro
CCCCOc1ccc(O)cc1	ZINC000001690127	95/89/84/342958984	MBGGFXOXUIDRJD-UHFFFAOYSA-N	0	166.22	AF	2.571	0	Anodyne	ref	AFAARN	CCCCOc1ccc(O)cc1	in-vitro
CCCC[C@@H](O)c1ccccc1	ZINC000002034671	96/79/06/342967906	OVGORFFCBUIFIA-LLVKDONJSA-N	0	164.248	AF	2.91	0	Anodyne	ref	AFAARN	CCCC[C@@H](O)c1ccccc1	in-man biogenic
CCCCCc1cc(O)cc(O)c1	ZINC000002040431	96/86/71/342968671	IRMPFYJSHJGOPE-UHFFFAOYSA-N	0	180.247	AF	2.831	0	Anodyne	ref	AFAARN	CCCCCc1cc(O)cc(O)c1	in-vitro
C/C=C/C#CC#C/C=C/c1ccco1	ZINC000002572532	15/59/66/171155966	GRBKWAXRYIITKG-QFMFQGICSA-N	0	182.222	AF	2.876	0	Mild	ref	AFEARN	C/C=C/C#CC#C/C=C/c1ccco1	in-vitro biogenic
Cc1cccc(C#Cc2ccccc2)n1	ZINC000002581406	97/87/33/342978733	NEWKHUASLBMWRE-UHFFFAOYSA-N	0	193.249	AF	2.79	0	Mild	ref	AFEARN	Cc1cccc(C#Cc2ccccc2)n1	in-vivo
C[C@@]12CC3CC(N)(C1)C[C@](C)(C3)C2	ZINC000003812933	98/47/54/342984754	BUGYDGFZZOZRHP-WSVSKBAQSA-N	1	179.307	AF	2.694	0	Anodyne	ref	AFAARO	C[C@@]12CC3CC([NH3+])(C1)C[C@](C)(C3)C2	fda
C[C@H](N)C12CC3CC(CC(C3)C1)C2	ZINC000003831429	98/45/65/342984565	UBCHPRBFMUDMNC-JKJWBTBISA-N	1	179.307	AF	2.55	0	Anodyne	ref	AFAARO	C[C@H]([NH3+])C12CC3CC(CC(C3)C1)C2	fda
C[C@@H](N)C12CC3CC(CC(C3)C1)C2	ZINC000003831430	36/06/04/168360604	UBCHPRBFMUDMNC-AAWJQDODSA-N	1	179.307	AF	2.55	0	Anodyne	ref	AFAARO	C[C@@H]([NH3+])C12CC3CC(CC(C3)C1)C2	fda
O=c1c2ccccc2oc2ccccc12	ZINC000003860823	01/01/78/171010178	JNELGWHKGNBSMD-UHFFFAOYSA-N	0	196.205	AF	2.946	0	Bother	ref	AFBARN	O=c1c2ccccc2oc2ccccc12	in-vitro
Cc1cccc(Cc2c[nH]cn2)c1C	ZINC000005116305	33/86/46/351338646	RHDJRPPFURBGLQ-UHFFFAOYSA-N	1	186.258	AF	2.617	2	Anodyne	low	AFAALO	Cc1cccc(Cc2c[nH]c[nH+]2)c1C	world
Cc1cccc(Cc2c[nH]cn2)c1C	ZINC000005116305	33/86/42/351338642	RHDJRPPFURBGLQ-UHFFFAOYSA-N	0	186.258	AF	2.617	0	Anodyne	ref	AFAARN	Cc1cccc(Cc2c[nH]cn2)c1C	world
Cc1nccc2c1[nH]c1cc(O)ccc12	ZINC000005765036	00/78/55/343007855	SATMZMMKDDTOSQ-UHFFFAOYSA-N	1	198.225	AF	2.73	2	Anodyne	low	AFAALO	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	in-man aggregator endogenous
Cc1nccc2c1[nH]c1cc(O)ccc12	ZINC000005765036	00/78/53/343007853	SATMZMMKDDTOSQ-UHFFFAOYSA-N	0	198.225	AF	2.73	0	Anodyne	ref	AFAARN	Cc1nccc2c1[nH]c1cc(O)ccc12	in-man aggregator endogenous
FC(F)(F)[C@H](Cl)Br	ZINC000008220828	12/82/57/541128257	BCQZXOMGPXTTIC-SFOWXEAESA-N	0	197.381	AF	2.508	0	Reactive	ref	AFGARN	FC(F)(F)[C@H](Cl)Br	world
C[C@@]12CC3CC(O)(C1)C[C@](C)(C3)C2	ZINC000012341787	02/86/80/343028680	LBWCITVBZLTEKW-WSVSKBAQSA-N	0	180.291	AF	2.728	0	Anodyne	ref	AFAARN	C[C@@]12CC3CC(O)(C1)C[C@](C)(C3)C2	 
CC(C)=CCC/C(C)=C\C=O	ZINC000012358789	02/57/46/171025746	WTEVQBCEXWBHNA-YFHOEESVSA-N	0	152.237	AF	2.878	0	Reactive	ref	AFGARN	CC(C)=CCC/C(C)=C\C=O	in-vitro biogenic
Cc1cc(O)c2ccccc2c1O	ZINC000018120050	04/79/99/343047999	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	0	174.199	AF	2.559	0	Anodyne	ref	AFAARN	Cc1cc(O)c2ccccc2c1O	in-man
Nc1c2ccccc2nc2ccccc12	ZINC000019014768	28/36/44/169283644	XJGFWWJLMVZSIG-UHFFFAOYSA-N	1	194.237	AF	2.97	0	Clean	ref	AFCARO	Nc1c2ccccc2[nH+]c2ccccc12	in-man
Nc1c2c(nc3ccccc13)CCCC2	ZINC000019014866	28/26/40/169282640	YLJREFDVOIBQDA-UHFFFAOYSA-N	0	198.269	AF	2.696	3	Anodyne	high	AFAAHN	Nc1c2c(nc3ccccc13)CCCC2	world
Nc1c2c(nc3ccccc13)CCCC2	ZINC000019014866	28/26/38/169282638	YLJREFDVOIBQDA-UHFFFAOYSA-N	1	198.269	AF	2.696	0	Anodyne	ref	AFAARO	Nc1c2c([nH+]c3ccccc13)CCCC2	world
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](N)(C3)C2	ZINC000100210150	71/27/13/343712713	BUGYDGFZZOZRHP-CDECOKDKSA-N	1	179.307	AF	2.694	0	Anodyne	ref	AFAARO	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@]([NH3+])(C3)C2	world
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](O)(C3)C2	ZINC000100258765	71/42/83/343714283	LBWCITVBZLTEKW-CDECOKDKSA-N	0	180.291	AF	2.728	0	Anodyne	ref	AFAARN	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](O)(C3)C2