COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	ZINC000000001758	53/03/41/425530341	HPNSFSBZBAHARI-RUDMXATFSA-N	-1	320.341	DF	2.733	0	Anodyne	ref	DFAARM	COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2	fda biogenic
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1	ZINC000000006300	53/02/00/425530200	HUNXMJYCHXQEGX-UHFFFAOYSA-N	0	305.341	DF	2.641	0	Mild	ref	DFEARN	CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1	fda
COc1c(C)c2c(c3c1CC[C@](C)(CCC(=O)O)O3)C(=O)OC2	ZINC000001732570	58/66/35/425586635	LBPWEATYVDLHIT-QGZVFWFLSA-N	-1	320.341	DF	2.623	0	Anodyne	ref	DFABRM	COc1c(C)c2c(c3c1CC[C@](C)(CCC(=O)[O-])O3)C(=O)OC2	in-vitro
COc1c(C)c2c(c3c1CC[C@@](C)(CCC(=O)O)O3)C(=O)OC2	ZINC000005217461	88/80/42/294888042	LBPWEATYVDLHIT-KRWDZBQOSA-N	-1	320.341	DF	2.623	0	Anodyne	ref	DFABRM	COc1c(C)c2c(c3c1CC[C@@](C)(CCC(=O)[O-])O3)C(=O)OC2	in-vitro
CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12	ZINC000008855176	67/77/89/425677789	MXQUEDUMKWBYHI-UHFFFAOYSA-N	0	312.373	DF	2.675	0	Anodyne	ref	DFAARN	CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12	in-vitro
COC(=O)CC/C(C)=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2	ZINC000022005880	30/33/95/182303395	ONBUUVPMBJOPQE-RUDMXATFSA-N	-1	320.341	DF	2.519	3	Anodyne	high	DFAAHM	COC(=O)CC/C(C)=C/Cc1c([O-])c(C)c2c(c1O)C(=O)OC2	in-vitro
COC(=O)CC/C(C)=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2	ZINC000022005880	30/33/92/182303392	ONBUUVPMBJOPQE-RUDMXATFSA-N	0	320.341	DF	2.519	0	Anodyne	ref	DFAARN	COC(=O)CC/C(C)=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2	in-vitro
COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)cc3C)nc2c1	ZINC000022056179	30/69/18/182306918	ZMXZYNHJPJEPAE-JOCHJYFZSA-N	0	315.398	DF	2.891	1	Anodyne	mid	DFAAMN	COc1ccc2nc([S@@](=O)Cc3ncc(C)cc3C)[nH]c2c1	in-vitro
COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)cc3C)nc2c1	ZINC000022056179	30/69/15/182306915	ZMXZYNHJPJEPAE-JOCHJYFZSA-N	0	315.398	DF	2.891	0	Anodyne	ref	DFAARN	COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)cc3C)nc2c1	in-vitro
COc1ccc2[nH]c([S@](=O)Cc3ncc(C)cc3C)nc2c1	ZINC000022056184	30/69/32/182306932	ZMXZYNHJPJEPAE-QFIPXVFZSA-N	0	315.398	DF	2.891	1	Anodyne	mid	DFAAMN	COc1ccc2nc([S@](=O)Cc3ncc(C)cc3C)[nH]c2c1	in-vitro
COc1ccc2[nH]c([S@](=O)Cc3ncc(C)cc3C)nc2c1	ZINC000022056184	30/69/29/182306929	ZMXZYNHJPJEPAE-QFIPXVFZSA-N	0	315.398	DF	2.891	0	Anodyne	ref	DFAARN	COc1ccc2[nH]c([S@](=O)Cc3ncc(C)cc3C)nc2c1	in-vitro
COc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C	ZINC000022056196	30/70/41/182307041	ITARWNDPMUQOCB-NRFANRHFSA-N	0	301.371	DF	2.583	0	Anodyne	ref	DFAARN	COc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C	in-vitro
COc1ccnc(C[S@](=O)c2nc3ccccc3[nH]2)c1C	ZINC000022056202	30/71/03/182307103	ITARWNDPMUQOCB-OAQYLSRUSA-N	0	301.371	DF	2.583	0	Anodyne	ref	DFAARN	COc1ccnc(C[S@](=O)c2nc3ccccc3[nH]2)c1C	in-vitro
Oc1ccc2c(c1)Sc1ccccc1C(N1CCNCC1)=N2	ZINC000022060556	79/65/21/425796521	CAWOJGJDGLXKTF-UHFFFAOYSA-N	0	311.41	DF	2.84	3	Anodyne	high	DFAAHN	[O-]c1ccc2c(c1)Sc1ccccc1C(N1CC[NH2+]CC1)=N2	in-vitro
Oc1ccc2c(c1)Sc1ccccc1C(N1CCNCC1)=N2	ZINC000022060556	79/65/14/425796514	CAWOJGJDGLXKTF-UHFFFAOYSA-N	1	311.41	DF	2.84	0	Anodyne	ref	DFAARO	Oc1ccc2c(c1)Sc1ccccc1C(N1CC[NH2+]CC1)=N2	in-vitro
COc1ccc2c(c1)nc1n3cc(C)c(=O)c(C)c3c(=S)n21	ZINC000022062270	13/99/95/274139995	ZHCRAWLAWCUHBF-UHFFFAOYSA-N	0	311.366	DF	2.893	0	Bother	ref	DFBBRN	COc1ccc2c(c1)nc1n3cc(C)c(=O)c(C)c3c(=S)n21	in-vitro
COc1ccc2nc3n4cc(C)c(=O)c(C)c4c(=S)n3c2c1	ZINC000022062273	00/49/44/278004944	WYBVBNOWEQJIER-UHFFFAOYSA-N	0	311.366	DF	2.893	0	Bother	ref	DFBARN	COc1ccc2nc3n4cc(C)c(=O)c(C)c4c(=S)n3c2c1	in-vitro
Cc1ccc(-c2nc3ccc(C)cn3c2C(=O)C(=O)N(C)C)cc1	ZINC000065743121	37/84/92/184378492	WJEFEBYRIBQJRX-UHFFFAOYSA-N	0	321.38	DF	2.889	0	Anodyne	ref	DFAARN	Cc1ccc(-c2nc3ccc(C)cn3c2C(=O)C(=O)N(C)C)cc1	in-vitro