O=C1CCCc2c1[nH]c1ccccc21	ZINC000000081096	37/23/49/169372349	PDZIFGIQUYFQGK-UHFFFAOYSA-N	0	185.226	AF	2.687	0	Anodyne	ref	AFAARN	O=C1CCCc2c1[nH]c1ccccc21	 
Cc1ccc2[nH]c3c(c2c1)CCCC3=O	ZINC000000085497	92/63/12/342926312	ITWUGZSJDMBOPH-UHFFFAOYSA-N	0	199.253	AF	2.995	0	Anodyne	ref	AFAARN	Cc1ccc2[nH]c3c(c2c1)CCCC3=O	in-vitro biogenic
Nc1cccc(OCc2ccccc2)c1	ZINC000000119243	29/68/55/169296855	IGPFOKFDBICQMC-UHFFFAOYSA-N	0	199.253	AF	2.848	0	Anodyne	ref	AFAARN	Nc1cccc(OCc2ccccc2)c1	 
Nc1ccc(OCc2ccccc2)cc1	ZINC000000119304	29/24/55/169292455	FIIDVVUUWRJXLF-UHFFFAOYSA-N	0	199.253	AF	2.848	0	Clean	ref	AFCARN	Nc1ccc(OCc2ccccc2)cc1	 
COc1ccc2nc(C)ccc2c1	ZINC000000157422	26/61/96/168266196	NAGJQQFMJKMXJQ-UHFFFAOYSA-N	0	173.215	AF	2.552	0	Anodyne	ref	AFAARN	COc1ccc2nc(C)ccc2c1	 
CCC(=O)c1c[nH]c2ccccc12	ZINC000000163179	93/05/38/342930538	KMVYYLYKRGELJE-UHFFFAOYSA-N	0	173.215	AF	2.761	0	Anodyne	ref	AFAARN	CCC(=O)c1c[nH]c2ccccc12	 
Nc1ccc(-c2ccc(N)cc2)cc1	ZINC000000265747	29/05/81/169290581	HFACYLZERDEVSX-UHFFFAOYSA-N	0	184.242	AF	2.518	0	Anodyne	ref	AFAARN	Nc1ccc(-c2ccc(N)cc2)cc1	in-man biogenic
CC(=O)c1c(C)oc2ccc(O)cc12	ZINC000000268545	31/53/69/166315369	SPVYQEMDTUNTIB-UHFFFAOYSA-N	0	190.198	AF	2.649	0	Anodyne	ref	AFAARN	CC(=O)c1c(C)oc2ccc(O)cc12	 
Nc1ccccc1OCc1ccccc1	ZINC000000406930	29/83/75/169298375	PLPVLSBYYOWFKM-UHFFFAOYSA-N	0	199.253	AF	2.848	0	Anodyne	ref	AFAARN	Nc1ccccc1OCc1ccccc1	in-vitro
CC[C@@H](C)Oc1ccc(C(=O)O)cc1	ZINC000000489618	48/35/91/167483591	LCMFDJQAHNDLEI-MRVPVSSYSA-N	-1	194.23	AF	2.562	0	Anodyne	ref	AFAARM	CC[C@@H](C)Oc1ccc(C(=O)[O-])cc1	 
CC[C@H](C)Oc1ccc(C(=O)O)cc1	ZINC000000489619	94/00/27/342940027	LCMFDJQAHNDLEI-QMMMGPOBSA-N	-1	194.23	AF	2.562	0	Anodyne	ref	AFAARM	CC[C@H](C)Oc1ccc(C(=O)[O-])cc1	 
CC1(C)CC2CCN1C(C)(C)C2	ZINC000001306155	94/46/03/342944603	HLLQHWKGHJJMOS-UHFFFAOYSA-N	1	167.296	AF	2.659	0	Anodyne	ref	AFAARO	CC1(C)CC2CC[NH+]1C(C)(C)C2	 
O=C(O)/C=C/c1cccc2ccccc12	ZINC000001446446	33/45/13/169334513	WPXMLUUYWNHQOR-CMDGGOBGSA-N	-1	198.221	AF	2.938	0	Anodyne	ref	AFAARM	O=C([O-])/C=C/c1cccc2ccccc12	 
Oc1ccc(Cc2ccccc2)cc1	ZINC000001586387	59/53/83/325595383	HJSPWKGEPDZNLK-UHFFFAOYSA-N	0	184.238	AF	2.983	0	Anodyne	ref	AFAARN	Oc1ccc(Cc2ccccc2)cc1	in-vitro
Nc1ccc(Cc2ccccc2)cc1	ZINC000001675835	00/04/31/171000431	WDTRNCFZFQIWLM-UHFFFAOYSA-N	0	183.254	AF	2.86	0	Clean	ref	AFCARN	Nc1ccc(Cc2ccccc2)cc1	 
CCCCOc1ccc(C(=O)O)cc1	ZINC000001690099	95/89/11/342958911	LAUFPZPAKULAGB-UHFFFAOYSA-N	-1	194.23	AF	2.564	0	Anodyne	ref	AFAARM	CCCCOc1ccc(C(=O)[O-])cc1	 
CC(C)CCOc1ccccc1C=O	ZINC000001695465	02/08/87/491020887	YWRAJEBRXBINMA-UHFFFAOYSA-N	0	192.258	AF	2.924	0	Anodyne	ref	AFAARN	CC(C)CCOc1ccccc1C=O	 
CC(C)CCOc1ccc(C=O)cc1	ZINC000001695468	02/08/84/491020884	WWBHAIFPHGGVCW-UHFFFAOYSA-N	0	192.258	AF	2.924	0	Anodyne	ref	AFAARN	CC(C)CCOc1ccc(C=O)cc1	 
Cc1cccc2cccnc12	ZINC000001699970	96/03/04/342960304	JRLTTZUODKEYDH-UHFFFAOYSA-N	0	143.189	AF	2.543	0	Anodyne	ref	AFAARN	Cc1cccc2cccnc12	in-vitro
S=c1[nH]c2ccccc2nc1S	ZINC000001699985	29/59/85/351295985	YFBUDXNMBTUSOC-UHFFFAOYSA-N	0	194.284	AF	2.581	0	Anodyne	ref	AFAARN	S=c1[nH]c2ccccc2[nH]c1=S	 
CC(C)CCOc1ccc(N)cc1	ZINC000002037377	30/25/88/351302588	LXWFHMREWLOKLM-UHFFFAOYSA-N	0	179.263	AF	2.694	0	Clean	ref	AFCARN	CC(C)CCOc1ccc(N)cc1	in-vitro
C1=C(CCNCC2CC2)CCCC1	ZINC000002132396	07/27/78/166072778	DHRJFLBQNLJEIM-UHFFFAOYSA-N	1	179.307	AF	2.877	0	Anodyne	ref	AFAARO	C1=C(CC[NH2+]CC2CC2)CCCC1	 
CCCN[C@@H](C)c1ccccc1	ZINC000002390513	97/23/73/342972373	MQOWUQJOBIHPPR-JTQLQIEISA-N	1	163.264	AF	2.747	0	Anodyne	ref	AFAARO	CCC[NH2+][C@@H](C)c1ccccc1	 
CC[C@@H](C)c1ccc(N)cc1	ZINC000002539326	49/64/77/167496477	NVVVQTNTLIAISI-MRVPVSSYSA-N	0	149.237	AF	2.782	0	Anodyne	ref	AFAARN	CC[C@@H](C)c1ccc(N)cc1	 
CCCCOc1cccc(C(=O)O)c1	ZINC000002573333	90/95/17/166909517	DNGXQBZMSWQUKS-UHFFFAOYSA-N	-1	194.23	AF	2.564	0	Anodyne	ref	AFAARM	CCCCOc1cccc(C(=O)[O-])c1	 
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
CC[C@H](C)c1ccc(N)cc1	ZINC000004520857	99/24/53/342992453	NVVVQTNTLIAISI-QMMMGPOBSA-N	0	149.237	AF	2.782	0	Anodyne	ref	AFAARN	CC[C@H](C)c1ccc(N)cc1	 
c1ccc(CNCC2CCC2)cc1	ZINC000004627558	33/13/06/351331306	RZZDZPJDYKHZJI-UHFFFAOYSA-N	1	175.275	AF	2.576	0	Anodyne	ref	AFAARO	c1ccc(C[NH2+]CC2CCC2)cc1	 
CCCN[C@H](C)c1ccccc1	ZINC000004698877	00/02/01/167000201	MQOWUQJOBIHPPR-SNVBAGLBSA-N	1	163.264	AF	2.747	0	Anodyne	ref	AFAARO	CCC[NH2+][C@H](C)c1ccccc1	 
CCCNCCC1=CCCCC1	ZINC000004699728	99/41/83/342994183	DVGHUOYENMDAMQ-UHFFFAOYSA-N	1	167.296	AF	2.877	0	Anodyne	ref	AFAARO	CCC[NH2+]CCC1=CCCCC1	 
CCCCNCc1ccc(C)cc1	ZINC000005792827	00/85/50/343008550	HJAGHNRKHZQVEK-UHFFFAOYSA-N	1	177.291	AF	2.885	0	Anodyne	ref	AFAARO	CCCC[NH2+]Cc1ccc(C)cc1	 
c1ccc(CNC2CCCC2)cc1	ZINC000006650870	35/28/50/351352850	PPVZYCGBQWWSKG-UHFFFAOYSA-N	1	175.275	AF	2.719	0	Anodyne	ref	AFAARO	c1ccc(C[NH2+]C2CCCC2)cc1	 
c1ccc(CCNC2CCCC2)cc1	ZINC000006787573	02/11/39/171021139	FGHWNDVNDXTOLR-UHFFFAOYSA-N	1	189.302	AF	2.761	0	Anodyne	ref	AFAARO	c1ccc(CC[NH2+]C2CCCC2)cc1	 
CC[C@@H](C)NCc1ccc(C)cc1	ZINC000008325991	35/63/45/351356345	VREWBJMUDAEIED-LLVKDONJSA-N	1	177.291	AF	2.883	0	Anodyne	ref	AFAARO	CC[C@@H](C)[NH2+]Cc1ccc(C)cc1	 
CC[C@@H](C)NCc1ccccc1C	ZINC000008326036	35/60/97/351356097	GBGHSGWPPGNEAQ-LLVKDONJSA-N	1	177.291	AF	2.883	0	Anodyne	ref	AFAARO	CC[C@@H](C)[NH2+]Cc1ccccc1C	 
CC[C@H](C)NCc1ccc(C)cc1	ZINC000008326741	01/81/36/343018136	VREWBJMUDAEIED-NSHDSACASA-N	1	177.291	AF	2.883	0	Anodyne	ref	AFAARO	CC[C@H](C)[NH2+]Cc1ccc(C)cc1	 
CC[C@H](C)NCc1ccccc1C	ZINC000008326786	01/83/02/343018302	GBGHSGWPPGNEAQ-NSHDSACASA-N	1	177.291	AF	2.883	0	Anodyne	ref	AFAARO	CC[C@H](C)[NH2+]Cc1ccccc1C	 
CCCN[C@@H]1CCC[C@H](C)C1	ZINC000010473488	02/22/48/343022248	XCSDZAOBQAHRBV-VHSXEESVSA-N	1	155.285	AF	2.565	0	Anodyne	ref	AFAARO	CCC[NH2+][C@@H]1CCC[C@H](C)C1	 
CCCN[C@H]1CCC[C@H](C)C1	ZINC000010473489	00/30/38/167003038	XCSDZAOBQAHRBV-UWVGGRQHSA-N	1	155.285	AF	2.565	0	Anodyne	ref	AFAARO	CCC[NH2+][C@H]1CCC[C@H](C)C1	 
CCCN[C@@H]1CCC[C@@H](C)C1	ZINC000010473490	99/76/63/166997663	XCSDZAOBQAHRBV-NXEZZACHSA-N	1	155.285	AF	2.565	0	Anodyne	ref	AFAARO	CCC[NH2+][C@@H]1CCC[C@@H](C)C1	 
CCCN[C@H]1CCC[C@@H](C)C1	ZINC000010473491	00/16/78/167001678	XCSDZAOBQAHRBV-ZJUUUORDSA-N	1	155.285	AF	2.565	0	Anodyne	ref	AFAARO	CCC[NH2+][C@H]1CCC[C@@H](C)C1	 
CCCOc1ccc(Cl)cc1CN	ZINC000011948577	01/88/02/167018802	ZYZSTQRIWNVQAN-UHFFFAOYSA-N	0	199.681	AF	2.587	3	Anodyne	high	AFAAHN	CCCOc1ccc(Cl)cc1CN	 
CCCOc1ccc(Cl)cc1CN	ZINC000011948577	01/87/97/167018797	ZYZSTQRIWNVQAN-UHFFFAOYSA-N	1	199.681	AF	2.587	0	Anodyne	ref	AFAARO	CCCOc1ccc(Cl)cc1C[NH3+]	 
CCCCOc1ccccc1C(=O)O	ZINC000012403757	03/05/11/343030511	UABHETFCVNRGNL-UHFFFAOYSA-N	-1	194.23	AF	2.564	0	Anodyne	ref	AFAARM	CCCCOc1ccccc1C(=O)[O-]	 
CC(C)CCOc1cccc(N)c1	ZINC000012403762	36/55/46/351365546	HIZQGOGXVNCCEG-UHFFFAOYSA-N	0	179.263	AF	2.694	0	Anodyne	ref	AFAARN	CC(C)CCOc1cccc(N)c1	 
CC(C)Oc1ccc(Cl)cc1CN	ZINC000019092043	56/15/12/166561512	QJABTPMLNAWQEK-UHFFFAOYSA-N	0	199.681	AF	2.586	3	Anodyne	high	AFAAHN	CC(C)Oc1ccc(Cl)cc1CN	 
CC(C)Oc1ccc(Cl)cc1CN	ZINC000019092043	56/15/08/166561508	QJABTPMLNAWQEK-UHFFFAOYSA-N	1	199.681	AF	2.586	0	Anodyne	ref	AFAARO	CC(C)Oc1ccc(Cl)cc1C[NH3+]	 
CCCOc1ccc([C@@H](N)CC)cc1	ZINC000019092988	01/84/06/167018406	UXBGKVYPMODQSH-LBPRGKRZSA-N	1	193.29	AF	2.885	0	Anodyne	ref	AFAARO	CCCOc1ccc([C@@H]([NH3+])CC)cc1	 
CCCOc1ccc([C@H](N)CC)cc1	ZINC000019092990	02/01/90/167020190	UXBGKVYPMODQSH-GFCCVEGCSA-N	1	193.29	AF	2.885	0	Anodyne	ref	AFAARO	CCCOc1ccc([C@H]([NH3+])CC)cc1	 
CC(C)CCOc1cccc(C=O)c1	ZINC000019094307	44/91/83/166449183	BTNXPSPSJDQCEA-UHFFFAOYSA-N	0	192.258	AF	2.924	0	Anodyne	ref	AFAARN	CC(C)CCOc1cccc(C=O)c1	 
CCOc1ccc([C@@H](O)CC)cc1	ZINC000019736884	39/41/63/351394163	BJTFSJALTYYMKU-NSHDSACASA-N	0	180.247	AF	2.529	0	Anodyne	ref	AFAARN	CCOc1ccc([C@@H](O)CC)cc1	 
CCOc1ccc([C@H](O)CC)cc1	ZINC000019736885	39/45/38/351394538	BJTFSJALTYYMKU-LLVKDONJSA-N	0	180.247	AF	2.529	0	Anodyne	ref	AFAARN	CCOc1ccc([C@H](O)CC)cc1	 
O=[N+]([O-])c1ccc(-c2ccco2)cc1	ZINC000032223670	63/12/80/371631280	XQFDRMWXIPRVSO-UHFFFAOYSA-N	0	189.17	AF	2.855	0	Bother	ref	AFBARN	O=[N+]([O-])c1ccc(-c2ccco2)cc1	 
CCCOc1ccc(/C(C)=N\O)cc1	ZINC000085205429	01/92/20/167019220	YKWQJIJVMOLTFK-XFXZXTDPSA-N	-1	193.246	AF	2.674	3	Mild	high	AFEAHM	CCCOc1ccc(/C(C)=N\[O-])cc1	 
CCCOc1ccc(/C(C)=N\O)cc1	ZINC000085205429	01/92/17/167019217	YKWQJIJVMOLTFK-XFXZXTDPSA-N	0	193.246	AF	2.674	0	Mild	ref	AFEARN	CCCOc1ccc(/C(C)=N\O)cc1	 
CCOc1ccc(/C(CC)=N/O)cc1	ZINC000100011037	44/10/63/409441063	QTKPGQSCJWTLEU-VAWYXSNFSA-N	-1	193.246	AF	2.674	3	Mild	high	AFEAHM	CCOc1ccc(/C(CC)=N/[O-])cc1	 
CCOc1ccc(/C(CC)=N/O)cc1	ZINC000100011037	44/10/60/409441060	QTKPGQSCJWTLEU-VAWYXSNFSA-N	0	193.246	AF	2.674	0	Mild	ref	AFEARN	CCOc1ccc(/C(CC)=N/O)cc1