CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1	ZINC000000000122	26/91/61/368269161	OJFSXZCBGQGRNV-INIZCTEOSA-N	0	290.794	CG	3.403	3	Anodyne	high	CGAAHN	CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1	fda
CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1	ZINC000000000122	26/91/46/368269146	OJFSXZCBGQGRNV-INIZCTEOSA-N	1	290.794	CG	3.403	0	Anodyne	ref	CGAARO	C[NH+](C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1	fda
C[C@@H]1C[C@@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1	ZINC000000000189	26/97/58/368269758	WZHCOOQXZCIUNC-BPLDGKMQSA-N	0	276.376	CG	3.478	0	Anodyne	ref	CGAARN	C[C@@H]1C[C@@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1	world
C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	ZINC000000000391	50/23/83/169502383	RJMIEHBSYVWVIN-NSHDSACASA-N	-1	281.311	CG	3.035	0	Anodyne	ref	CGAARM	C[C@H](C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1	world
C[N+](C)(CCOc1ccccc1)Cc1ccccc1	ZINC000000001023	26/95/39/368269539	AVWWVJUMXRXPNF-UHFFFAOYSA-N	1	256.369	CG	3.342	0	Bother	ref	CGBARO	C[N+](C)(CCOc1ccccc1)Cc1ccccc1	in-man
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	ZINC000000001153	26/96/21/368269621	KMPWYEUPVWOPIM-GTYSZEQSSA-N	1	294.398	CG	3.165	1	Mild	mid	CGEAMO	C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	in-man endogenous
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	ZINC000000001153	26/96/10/368269610	KMPWYEUPVWOPIM-GTYSZEQSSA-N	1	294.398	CG	3.165	0	Mild	ref	CGEARO	C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	in-man endogenous
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	ZINC000000001154	41/09/25/574410925	KMPWYEUPVWOPIM-WXRFYESLSA-N	1	294.398	CG	3.165	1	Mild	mid	CGEAMO	C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	in-man endogenous
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	ZINC000000001154	41/09/21/574410921	KMPWYEUPVWOPIM-WXRFYESLSA-N	1	294.398	CG	3.165	0	Mild	ref	CGEARO	C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	in-man endogenous
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	ZINC000000001427	26/94/91/368269491	ZPAKPRAICRBAOD-UHFFFAOYSA-N	-1	254.285	CG	3.401	0	Anodyne	ref	CGAARM	O=C([O-])CCC(=O)c1ccc(-c2ccccc2)cc1	world
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O	ZINC000000001490	97/58/55/301975855	LLECMGGNFBKPRH-UHFFFAOYSA-N	-1	269.3	CG	3.254	0	Anodyne	ref	CGAARM	Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)[O-]	world
CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1	ZINC000000002043	26/98/33/368269833	OJFSXZCBGQGRNV-MRXNPFEDSA-N	0	290.794	CG	3.403	3	Anodyne	high	CGAAHN	CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1	fda
CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1	ZINC000000002043	26/98/30/368269830	OJFSXZCBGQGRNV-MRXNPFEDSA-N	1	290.794	CG	3.403	0	Anodyne	ref	CGAARO	C[NH+](C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1	fda
C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	ZINC000000002272	26/97/45/368269745	DKYWVDODHFEZIM-LLVKDONJSA-N	-1	254.285	CG	3.106	0	Anodyne	ref	CGAARM	C[C@@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	fda
CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3	ZINC000000003642	58/35/99/288583599	NNYBQONXHNTVIJ-QGZVFWFLSA-N	-1	287.359	CG	3.383	0	Anodyne	ref	CGAARM	CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)[O-])OCC3	fda
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O	ZINC000000004448	86/26/01/274862601	FELGMEQIXOGIFQ-CYBMUJFWSA-N	1	293.37	CG	3.129	1	Anodyne	mid	CGAAMO	Cc1[nH+]ccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O	fda
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O	ZINC000000004448	86/26/00/274862600	FELGMEQIXOGIFQ-CYBMUJFWSA-N	0	293.37	CG	3.129	0	Anodyne	ref	CGAARN	Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O	fda
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	ZINC000000004840	50/43/38/169504338	VHOGYURTWQBHIL-UHFFFAOYSA-N	0	270.21	CG	3.254	0	Anodyne	ref	CGAARN	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	fda
CSc1nc(Nc2ccccc2)c2cccnc2n1	ZINC000000005044	26/98/37/368269837	AKKYLKUKNGKEGT-UHFFFAOYSA-N	0	268.345	CG	3.49	0	Anodyne	ref	CGAERN	CSc1nc(Nc2ccccc2)c2cccnc2n1	 
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	ZINC000000005560	26/98/62/368269862	DKYWVDODHFEZIM-NSHDSACASA-N	-1	254.285	CG	3.106	0	Anodyne	ref	CGAARM	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	fda
COc1cccc2oc(-c3ccccc3)cc(=O)c12	ZINC000000005954	26/96/94/368269694	XRQSPUXANRGDAV-UHFFFAOYSA-N	0	252.269	CG	3.469	0	Anodyne	ref	CGAARN	COc1cccc2oc(-c3ccccc3)cc(=O)c12	biogenic in-vivo
COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1	ZINC000000006016	26/98/16/368269816	PNVNVHUZROJLTJ-MRXNPFEDSA-N	0	277.408	CG	3.036	3	Anodyne	high	CGAAHN	COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1	fda
COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1	ZINC000000006016	26/98/12/368269812	PNVNVHUZROJLTJ-MRXNPFEDSA-N	1	277.408	CG	3.036	0	Anodyne	ref	CGAARO	COc1ccc([C@@H](C[NH+](C)C)C2(O)CCCCC2)cc1	fda
CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21	ZINC000000007295	09/38/44/277093844	QIALRBLEEWJACW-INIZCTEOSA-N	0	296.326	CG	3.064	0	Anodyne	ref	CGAARN	CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21	fda
COc1cc2ncc(-c3ccccc3)nc2cc1OC	ZINC000000008082	26/98/55/368269855	QNOXYUNHIGOWNY-UHFFFAOYSA-N	0	266.3	CG	3.314	0	Anodyne	ref	CGAARN	COc1cc2ncc(-c3ccccc3)nc2cc1OC	in-vitro
COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC	ZINC000000009851	27/14/25/368271425	HOZUXBLMYUPGPZ-UHFFFAOYSA-N	0	297.314	CG	3.096	0	Anodyne	ref	CGAARN	COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC	in-man
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O	ZINC000000020243	27/09/57/368270957	HUPFGZXOMWLGNK-UHFFFAOYSA-N	-1	250.2	CG	3.036	0	Anodyne	ref	CGAARM	O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O	fda
CN(C)CCOC(c1ccccc1)c1ccccc1	ZINC000000020244	27/09/93/368270993	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	0	255.361	CG	3.354	3	Anodyne	high	CGAAHN	CN(C)CCOC(c1ccccc1)c1ccccc1	fda
CN(C)CCOC(c1ccccc1)c1ccccc1	ZINC000000020244	27/09/88/368270988	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	1	255.361	CG	3.354	0	Anodyne	ref	CGAARO	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	fda
CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1	ZINC000000021786	88/14/75/276881475	UAKWLVYMKBWHMX-RVDMUPIBSA-N	0	264.328	CG	3.245	0	Clean	ref	CGCARN	CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1	aggregator in-vitro
CC(=O)O[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc21	ZINC000000023896	49/84/65/275498465	QIALRBLEEWJACW-MRXNPFEDSA-N	0	296.326	CG	3.064	0	Anodyne	ref	CGAARN	CC(=O)O[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc21	 
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3	ZINC000000057313	58/35/12/288583512	NNYBQONXHNTVIJ-KRWDZBQOSA-N	-1	287.359	CG	3.383	0	Anodyne	ref	CGAARM	CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)[O-])OCC3	fda
C[C@H](N[C@H](C)CCc1ccccc1)[C@@H](O)c1ccc(O)cc1	ZINC000000057422	27/98/42/368279842	PTGXAUBQBSGPKF-ZRGWGRIASA-N	1	299.414	CG	3.425	0	Anodyne	ref	CGAARO	C[C@H]([NH2+][C@H](C)CCc1ccccc1)[C@@H](O)c1ccc(O)cc1	in-man
C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	ZINC000000057503	28/00/55/368280055	MDKGKXOCJGEUJW-VIFPVBQESA-N	-1	260.314	CG	3.167	0	Anodyne	ref	CGAARM	C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	world
C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	ZINC000000057504	27/92/25/368279225	MDKGKXOCJGEUJW-SECBINFHSA-N	-1	260.314	CG	3.167	0	Anodyne	ref	CGAARM	C[C@@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	world
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1	ZINC000000057588	52/08/37/169520837	LPNBCGIVZXHHHO-UHFFFAOYSA-N	0	282.295	CG	3.477	0	Anodyne	ref	CGAARN	COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1	in-vitro biogenic
CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1	ZINC000000070468	28/22/07/368282207	OEXMNSOPAKOPEF-UHFFFAOYSA-N	0	282.343	CG	3.194	0	Anodyne	ref	CGAARN	CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1	in-vitro
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	ZINC000000075126	28/26/99/368282699	FELGMEQIXOGIFQ-ZDUSSCGKSA-N	1	293.37	CG	3.129	1	Anodyne	mid	CGAAMO	Cc1[nH+]ccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	fda
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	ZINC000000075126	28/26/94/368282694	FELGMEQIXOGIFQ-ZDUSSCGKSA-N	0	293.37	CG	3.129	0	Anodyne	ref	CGAARN	Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	fda
COc1ccccc1/C=C1/C(=O)Nc2ccccc21	ZINC000000081057	46/55/65/277465565	NEQZEVOPIKSAJP-JLHYYAGUSA-N	0	251.285	CG	3.188	0	Anodyne	ref	CGAARN	COc1ccccc1/C=C1/C(=O)Nc2ccccc21	 
COc1ccc(COc2ccc(CC#N)cc2)cc1	ZINC000000092904	53/33/74/169533374	QJEJLARVLKHYFW-UHFFFAOYSA-N	0	253.301	CG	3.34	0	Mild	ref	CGEARN	COc1ccc(COc2ccc(CC#N)cc2)cc1	in-vitro
COc1cc2ncnc(Nc3ccccc3)c2cc1OC	ZINC000000116934	29/40/38/368294038	MJKCGAHOCZLYDG-UHFFFAOYSA-N	0	281.315	CG	3.391	0	Anodyne	ref	CGAARN	COc1cc2ncnc(Nc3ccccc3)c2cc1OC	in-vitro
CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	ZINC000000120181	12/00/86/277120086	RGPDEAGGEXEMMM-KRWDZBQOSA-N	0	253.345	CG	3.238	1	Anodyne	mid	CGAAMN	CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	world
CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	ZINC000000120181	12/00/85/277120085	RGPDEAGGEXEMMM-KRWDZBQOSA-N	1	253.345	CG	3.238	1	Anodyne	mid	CGAAMO	C[N@H+]1CCO[C@@H](c2ccccc2)c2ccccc2C1	world
CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	ZINC000000120181	12/00/84/277120084	RGPDEAGGEXEMMM-KRWDZBQOSA-N	1	253.345	CG	3.238	0	Anodyne	ref	CGAARO	C[N@@H+]1CCO[C@@H](c2ccccc2)c2ccccc2C1	world
CN1CCO[C@H](c2ccccc2)c2ccccc2C1	ZINC000000120186	12/84/08/277128408	RGPDEAGGEXEMMM-QGZVFWFLSA-N	0	253.345	CG	3.238	1	Anodyne	mid	CGAAMN	CN1CCO[C@H](c2ccccc2)c2ccccc2C1	world
CN1CCO[C@H](c2ccccc2)c2ccccc2C1	ZINC000000120186	12/84/06/277128406	RGPDEAGGEXEMMM-QGZVFWFLSA-N	1	253.345	CG	3.238	1	Anodyne	mid	CGAAMO	C[N@H+]1CCO[C@H](c2ccccc2)c2ccccc2C1	world
CN1CCO[C@H](c2ccccc2)c2ccccc2C1	ZINC000000120186	12/84/04/277128404	RGPDEAGGEXEMMM-QGZVFWFLSA-N	1	253.345	CG	3.238	0	Anodyne	ref	CGAARO	C[N@@H+]1CCO[C@H](c2ccccc2)c2ccccc2C1	world
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccccc1	ZINC000000150557	30/38/06/368303806	VZDUQPHKUBZMLW-UHFFFAOYSA-N	0	297.719	CG	3.081	0	Bother	ref	CGBARN	O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccccc1	in-vitro
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	ZINC000000155697	90/74/00/391907400	KMPWYEUPVWOPIM-KODHJQJWSA-N	1	294.398	CG	3.165	1	Mild	mid	CGEAMO	C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	world endogenous
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	ZINC000000155697	90/73/94/391907394	KMPWYEUPVWOPIM-KODHJQJWSA-N	1	294.398	CG	3.165	0	Mild	ref	CGEARO	C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	world endogenous
C[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	ZINC000000156823	30/48/94/368304894	RJMIEHBSYVWVIN-LLVKDONJSA-N	-1	281.311	CG	3.035	0	Anodyne	ref	CGAARM	C[C@@H](C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1	world
CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1	ZINC000000216435	31/76/76/368317676	UJHBVMHOBZBWMX-UHFFFAOYSA-N	0	262.353	CG	3.19	2	Anodyne	low	CGAALN	CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1	in-vitro
COc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1O	ZINC000000255226	32/59/70/368325970	WTGMGRFVBFDHGQ-RQZCQDPDSA-N	-1	285.299	CG	3.158	0	Mild	ref	CGEARM	COc1cccc(/C=N/c2cccc(C(=O)[O-])c2C)c1O	 
O=C(c1ccc(Cl)cc1Cl)n1nnc2ccccc21	ZINC000000255429	58/84/42/169588442	UVNLAUGZMOPBPR-UHFFFAOYSA-N	0	292.125	CG	3.427	0	Anodyne	ref	CGAARN	O=C(c1ccc(Cl)cc1Cl)n1nnc2ccccc21	in-vitro
COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2	ZINC000000320698	39/53/17/277395317	ORJVQPIHKOARKV-OAHLLOKOSA-N	0	295.382	CG	3.456	1	Anodyne	mid	CGAAMN	COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2	in-vitro biogenic
COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2	ZINC000000320698	39/53/15/277395315	ORJVQPIHKOARKV-OAHLLOKOSA-N	1	295.382	CG	3.456	1	Anodyne	mid	CGAAMO	COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3[N@@H+](C)CC2	in-vitro biogenic
COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2	ZINC000000320698	39/53/12/277395312	ORJVQPIHKOARKV-OAHLLOKOSA-N	1	295.382	CG	3.456	0	Anodyne	ref	CGAARO	COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3[N@H+](C)CC2	in-vitro biogenic
COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2	ZINC000000338037	34/33/59/368343359	QQQCWVDPMPFUGF-ZDUSSCGKSA-N	-1	270.284	CG	3.107	1	Anodyne	mid	CGAAMM	COc1cc([O-])cc2c1C(=O)C[C@@H](c1ccccc1)O2	in-vitro biogenic
COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2	ZINC000000338037	34/33/52/368343352	QQQCWVDPMPFUGF-ZDUSSCGKSA-N	0	270.284	CG	3.107	0	Anodyne	ref	CGAARN	COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2	in-vitro biogenic
COC(=O)/N=c1\[nH]c2ccc(Sc3ccccc3)cc2[nH]1	ZINC000000402911	35/89/15/368358915	HDDSHPAODJUKPD-UHFFFAOYSA-N	0	299.355	CG	3.314	1	Anodyne	mid	CGAAMN	COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1	in-man aggregator endogenous
COC(=O)/N=c1\[nH]c2ccc(Sc3ccccc3)cc2[nH]1	ZINC000000402911	35/89/09/368358909	HDDSHPAODJUKPD-UHFFFAOYSA-N	0	299.355	CG	3.314	0	Anodyne	ref	CGAARN	COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1	in-man aggregator endogenous
O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1	ZINC000000548725	31/40/19/296314019	ZKHFYORNAYYOTM-UHFFFAOYSA-N	0	253.084	CG	3.085	0	Mild	ref	CGEARN	O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1	 
COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	ZINC000000896698	42/89/45/277428945	PNVNVHUZROJLTJ-INIZCTEOSA-N	0	277.408	CG	3.036	3	Anodyne	high	CGAAHN	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	fda
COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	ZINC000000896698	42/89/41/277428941	PNVNVHUZROJLTJ-INIZCTEOSA-N	1	277.408	CG	3.036	0	Anodyne	ref	CGAARO	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	fda
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12	ZINC000000898237	21/18/35/285211835	ACVGWSKVRYFWRP-UHFFFAOYSA-N	0	287.322	CG	3.101	0	Anodyne	ref	CGAARN	O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12	world biogenic aggregator
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C	ZINC000000968187	85/59/29/344855929	VIKNJXKGJWUCNN-IOXPTURASA-N	0	298.426	CG	3.493	0	Anodyne	ref	CGAARN	C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C	 
O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1	ZINC000000973810	39/93/74/368399374	UFBTYTGRUBUUIL-KPKJPENVSA-N	-1	289.287	CG	3.41	1	Anodyne	mid	CGAAMM	O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)S1	in-vitro
O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1	ZINC000000973810	39/93/60/368399360	UFBTYTGRUBUUIL-KPKJPENVSA-N	-1	289.287	CG	3.41	0	Anodyne	ref	CGAARM	O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)S1	in-vitro
O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1	ZINC000001204062	27/83/06/280278306	NGJLOFCOEOHFKQ-VMPITWQZSA-N	-1	273.235	CG	3.029	3	Anodyne	high	CGAAHM	O=C1[N-]C(=O)C(=Cc2cccc(C(F)(F)F)c2)S1	in-vitro
O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1	ZINC000001204062	27/83/03/280278303	NGJLOFCOEOHFKQ-VMPITWQZSA-N	0	273.235	CG	3.029	0	Anodyne	ref	CGAARN	O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1	in-vitro
COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	ZINC000001420826	41/37/86/368413786	QFWCYNPOPKQOKV-UHFFFAOYSA-N	0	267.284	CG	3.051	0	Anodyne	ref	CGAARN	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	in-vivo
CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1	ZINC000001531846	71/21/07/169712107	NLDDIKRKFXEWBK-AWEZNQCLSA-N	0	294.391	CG	3.234	0	Anodyne	ref	CGAARN	CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1	in-man metabolite
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1	ZINC000001542902	41/81/07/368418107	YPIQVCUJEKAZCP-UHFFFAOYSA-N	0	288.39	CG	3.052	0	Anodyne	ref	CGAARN	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1	in-man
CC(=O)Nc1cccc(Cc2cccc(NC(C)=O)c2)c1	ZINC000001556473	41/79/55/368417955	BJPIMIRSJOHPLC-UHFFFAOYSA-N	0	282.343	CG	3.194	0	Anodyne	ref	CGABRN	CC(=O)Nc1cccc(Cc2cccc(NC(C)=O)c2)c1	 
CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12	ZINC000001567835	41/95/79/368419579	BQXQGZPYHWWCEB-ZDUSSCGKSA-N	1	298.386	CG	3.059	0	Anodyne	ref	CGAARO	CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	in-man
C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	ZINC000001650575	84/45/21/278844521	GVKKJJOMQCNPGB-SNVBAGLBSA-N	0	296.366	CG	3.443	0	Mild	ref	CGEARN	C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	in-man endogenous
O=P(O)(Oc1ccccc1)Oc1ccccc1	ZINC000001693573	43/24/06/368432406	ASMQGLCHMVWBQR-UHFFFAOYSA-N	-1	250.19	CG	3.245	0	Anodyne	ref	CGAARM	O=P([O-])(Oc1ccccc1)Oc1ccccc1	 
O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1	ZINC000001892860	44/17/64/368441764	ACQBHJXEAYTHCY-UHFFFAOYSA-N	1	270.332	CG	3.014	2	Anodyne	low	CGAALO	O=C(c1ccc(OCCCc2c[nH+]c[nH]2)cc1)C1CC1	in-vitro
O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1	ZINC000001892860	44/17/61/368441761	ACQBHJXEAYTHCY-UHFFFAOYSA-N	1	270.332	CG	3.014	2	Anodyne	low	CGAALO	O=C(c1ccc(OCCCc2c[nH]c[nH+]2)cc1)C1CC1	in-vitro
O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1	ZINC000001892860	44/17/50/368441750	ACQBHJXEAYTHCY-UHFFFAOYSA-N	0	270.332	CG	3.014	0	Anodyne	ref	CGAARN	O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1	in-vitro
CC(C)NC[C@@H](O)COc1cccc2[nH]c3ccccc3c12	ZINC000001999243	44/33/16/368443316	BQXQGZPYHWWCEB-CYBMUJFWSA-N	1	298.386	CG	3.059	0	Anodyne	ref	CGAARO	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c12	in-man
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1	ZINC000002047275	03/27/03/292032703	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	1	281.363	CG	3.139	2	Anodyne	low	CGAALO	Cc1ccc(-c2nn(C(C)(C)C)c3nc[nH+]c(N)c23)cc1	in-vivo
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1	ZINC000002047275	03/26/97/292032697	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	0	281.363	CG	3.139	0	Anodyne	ref	CGAARN	Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1	in-vivo
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	ZINC000002109876	91/19/78/279911978	GVKKJJOMQCNPGB-JTQLQIEISA-N	0	296.366	CG	3.443	0	Mild	ref	CGEARN	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	investigational endogenous
COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1	ZINC000002526466	80/24/18/169802418	ICMIJSRDISNKOC-UHFFFAOYSA-N	0	251.285	CG	3.408	0	Anodyne	ref	CGAARN	COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1	in-vitro
Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1	ZINC000002585546	81/44/53/169814453	HARGZZNYNSYSGJ-JTQLQIEISA-N	0	278.307	CG	3.291	0	Mild	ref	CGEARN	Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1	in-vitro biogenic
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C	ZINC000003777432	87/33/44/301873344	XGOYIMQSIKSOBS-UHFFFAOYSA-N	-1	282.295	CG	3.19	0	Bother	ref	CGBARM	Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C	investigational
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000003812944	51/97/32/368519732	MKXKFYHWDHIYRV-UHFFFAOYSA-N	0	276.214	CG	3.208	0	Bother	ref	CGBARN	CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	fda
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC	ZINC000003828650	51/96/44/368519644	BNDYIYYKEIXHNK-UHFFFAOYSA-N	0	297.314	CG	3.096	0	Anodyne	ref	CGAARN	COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC	in-vivo
C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1	ZINC000003830611	52/00/67/368520067	WZHCOOQXZCIUNC-VHDGCEQUSA-N	0	276.376	CG	3.478	0	Anodyne	ref	CGAARN	C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1	world
C[C@H](N[C@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1	ZINC000003831236	51/91/55/368519155	PTGXAUBQBSGPKF-VCBZYWHSSA-N	1	299.414	CG	3.425	0	Anodyne	ref	CGAARO	C[C@H]([NH2+][C@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1	in-man
C[C@H](CCc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1	ZINC000003831238	51/99/01/368519901	PTGXAUBQBSGPKF-CLCXKQKWSA-N	1	299.414	CG	3.425	0	Anodyne	ref	CGAARO	C[C@H](CCc1ccccc1)[NH2+][C@H](C)[C@H](O)c1ccc(O)cc1	in-man
Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1	ZINC000003874684	91/86/38/169918638	OLTZHXYLLRJLST-UHFFFAOYSA-N	0	286.4	CG	3.099	0	Anodyne	ref	CGAARN	Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1	in-vitro
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	ZINC000003881680	68/41/80/571684180	KMPWYEUPVWOPIM-QAMTZSDWSA-N	1	294.398	CG	3.165	1	Mild	mid	CGEAMO	C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	in-man endogenous
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	ZINC000003881680	68/41/59/571684159	KMPWYEUPVWOPIM-QAMTZSDWSA-N	1	294.398	CG	3.165	0	Mild	ref	CGEARO	C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	in-man endogenous
NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1	ZINC000003936852	52/45/83/368524583	YZZVIKDAOTXDEB-JTQLQIEISA-N	0	295.358	CG	3.013	3	Anodyne	high	CGAAHN	NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1	investigational
NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1	ZINC000003936852	52/45/75/368524575	YZZVIKDAOTXDEB-JTQLQIEISA-N	1	295.358	CG	3.013	0	Anodyne	ref	CGAARO	[NH3+]Cc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1	investigational
Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21	ZINC000003988917	52/62/43/368526243	NXNQLECPAXXYTR-LCYFTJDESA-N	0	275.311	CG	3.066	0	Anodyne	ref	CGAARN	Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21	in-vitro
NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1	ZINC000004631293	27/67/85/295276785	YZZVIKDAOTXDEB-SNVBAGLBSA-N	0	295.358	CG	3.013	3	Anodyne	high	CGAAHN	NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1