Cc1c(Cl)cccc1NC(=O)[C@@H](CC(=O)O)[C@H]1CCCO1	ZINC000000036377	95/97/68/300959768	QSTKODXKMBQPDL-GXFFZTMASA-N	-1	311.765	DF	2.857	0	Anodyne	ref	DFAARM	Cc1c(Cl)cccc1NC(=O)[C@@H](CC(=O)[O-])[C@H]1CCCO1	 
Cc1c(Cl)cccc1NC(=O)[C@H](CC(=O)O)[C@H]1CCCO1	ZINC000000036378	53/04/24/425530424	QSTKODXKMBQPDL-ZWNOBZJWSA-N	-1	311.765	DF	2.857	0	Anodyne	ref	DFAARM	Cc1c(Cl)cccc1NC(=O)[C@H](CC(=O)[O-])[C@H]1CCCO1	 
Cc1c(Cl)cccc1NC(=O)[C@@H](CC(=O)O)[C@@H]1CCCO1	ZINC000000036379	53/02/62/425530262	QSTKODXKMBQPDL-GWCFXTLKSA-N	-1	311.765	DF	2.857	0	Anodyne	ref	DFAARM	Cc1c(Cl)cccc1NC(=O)[C@@H](CC(=O)[O-])[C@@H]1CCCO1	 
Cc1c(Cl)cccc1NC(=O)[C@H](CC(=O)O)[C@@H]1CCCO1	ZINC000000036380	53/01/28/425530128	QSTKODXKMBQPDL-MFKMUULPSA-N	-1	311.765	DF	2.857	0	Anodyne	ref	DFAARM	Cc1c(Cl)cccc1NC(=O)[C@H](CC(=O)[O-])[C@@H]1CCCO1	 
Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1	ZINC000000060984	53/26/21/425532621	FKZYCTXVFQAFKU-UHFFFAOYSA-N	1	302.271	DF	2.877	2	Anodyne	low	DFAALO	Cc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=[NH+]CCN2)c1	 
Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1	ZINC000000060984	53/26/08/425532608	FKZYCTXVFQAFKU-UHFFFAOYSA-N	0	302.271	DF	2.877	0	Anodyne	ref	DFAARN	Cc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=NCCN2)c1	 
COC(=O)c1csc(-n2nc(-c3ccc(C)cc3)cc2N)n1	ZINC000001415834	58/02/79/425580279	UAQXJJZFTIZQBZ-UHFFFAOYSA-N	0	314.37	DF	2.673	0	Anodyne	ref	DFABRN	COC(=O)c1csc(-n2nc(-c3ccc(C)cc3)cc2N)n1	 
CCOC(=O)c1csc(-n2nc(-c3ccccc3)cc2N)n1	ZINC000001415846	57/96/42/425579642	NVGRKYWSWWRTRG-UHFFFAOYSA-N	0	314.37	DF	2.755	0	Anodyne	ref	DFAARN	CCOC(=O)c1csc(-n2nc(-c3ccccc3)cc2N)n1	 
O=C(O)CSc1sc(=S)sc1SCC(=O)O	ZINC000003051869	60/83/04/425608304	BHNWNFVBUKSDKL-UHFFFAOYSA-N	-2	314.456	DF	2.892	0	Anodyne	ref	DFAARL	O=C([O-])CSc1sc(=S)sc1SCC(=O)[O-]	 
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1	ZINC000004344180	61/95/46/425619546	CBTLBNSQWKCFPH-UHFFFAOYSA-N	0	312.373	DF	2.617	3	Bother	high	DFBAHN	O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1	 
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1	ZINC000004344180	61/95/40/425619540	CBTLBNSQWKCFPH-UHFFFAOYSA-N	1	312.373	DF	2.617	0	Bother	ref	DFBARO	O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCc1ccccc1	 
Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(C(=O)O)cs1	ZINC000004501937	61/97/35/425619735	DHMNMLLYZBEGPD-UHFFFAOYSA-N	-1	320.761	DF	2.93	0	Anodyne	ref	DFAARM	Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(C(=O)[O-])cs1	 
O=C(O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	ZINC000005243611	22/07/23/181220723	GWEQEBHRKPKIOK-UVTDQMKNSA-N	-1	312.281	DF	2.858	1	Mild	mid	DFEAMM	O=C([O-])C(CC(=O)c1ccc([N+](=O)[O-])cc1)=Nc1ccccc1	 
O=C(O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	ZINC000005243611	22/07/20/181220720	GWEQEBHRKPKIOK-UVTDQMKNSA-N	-1	312.281	DF	2.858	0	Mild	ref	DFEARM	O=C([O-])C(=CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	 
Cc1ccc(-c2cc(N)n(-c3nc(C(=O)O)cs3)n2)cc1	ZINC000005243824	46/71/03/301467103	MUVMRDWIZXSQRC-UHFFFAOYSA-N	-1	300.343	DF	2.585	0	Anodyne	ref	DFAARM	Cc1ccc(-c2cc(N)n(-c3nc(C(=O)[O-])cs3)n2)cc1	 
CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000005384297	23/72/91/181237291	XBWVTIVHDUMHGI-AWEZNQCLSA-N	-1	304.346	DF	2.546	0	Anodyne	ref	DFABRM	CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	 
CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000005384298	23/70/00/181237000	XBWVTIVHDUMHGI-CQSZACIVSA-N	-1	304.346	DF	2.546	0	Anodyne	ref	DFABRM	CC(C)COC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	 
COc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1	ZINC000019706723	13/71/29/182137129	DMHLLHQJXIRWLT-UHFFFAOYSA-N	1	318.27	DF	2.577	2	Anodyne	low	DFAALO	COc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=[NH+]CCN2)c1	 
COc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1	ZINC000019706723	13/71/24/182137124	DMHLLHQJXIRWLT-UHFFFAOYSA-N	0	318.27	DF	2.577	0	Anodyne	ref	DFAARN	COc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=NCCN2)c1	 
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N[C@@H]1c1ccccc1	ZINC000020315034	20/58/87/182205887	RLTRFZFQIJDAJY-FMQWLBJXSA-N	0	305.333	DF	2.952	0	Mild	ref	DFEBRN	O=C(C=Cc1ccccc1)C1=C(O)C(=O)N[C@@H]1c1ccccc1	 
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N[C@H]1c1ccccc1	ZINC000020315039	20/59/11/182205911	RLTRFZFQIJDAJY-FLVLSHQESA-N	0	305.333	DF	2.952	0	Mild	ref	DFEBRN	O=C(C=Cc1ccccc1)C1=C(O)C(=O)N[C@H]1c1ccccc1	 
CCn1c(-c2ccc(I)cc2)cnc1N	ZINC000022130284	71/13/08/276711308	HFIANWZXGFVUBE-UHFFFAOYSA-N	0	313.142	DF	2.757	3	Anodyne	high	DFABHN	CCn1c(-c2ccc(I)cc2)cnc1N	 
CCn1c(-c2ccc(I)cc2)cnc1N	ZINC000022130284	71/13/07/276711307	HFIANWZXGFVUBE-UHFFFAOYSA-N	1	313.142	DF	2.757	0	Anodyne	ref	DFABRO	CCn1c(-c2ccc(I)cc2)c[nH+]c1N	 
N#C[C@H](C(=O)NCc1ccccc1)C(=S)Nc1ccccc1	ZINC000022130361	79/64/74/425796474	RFXUNFMZZTZLFA-OAHLLOKOSA-N	0	309.394	DF	2.882	0	Mild	ref	DFEBRN	N#C[C@H](C(=O)NCc1ccccc1)C(=S)Nc1ccccc1	 
N#C[C@@H](C(=O)NCc1ccccc1)C(=S)Nc1ccccc1	ZINC000022130362	81/33/34/294813334	RFXUNFMZZTZLFA-HNNXBMFYSA-N	0	309.394	DF	2.882	0	Mild	ref	DFEBRN	N#C[C@@H](C(=O)NCc1ccccc1)C(=S)Nc1ccccc1	 
O=C(O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	ZINC000033337478	84/20/25/425842025	GWEQEBHRKPKIOK-GXDHUFHOSA-N	-1	312.281	DF	2.858	1	Mild	mid	DFEBMM	O=C([O-])C(CC(=O)c1ccc([N+](=O)[O-])cc1)=Nc1ccccc1	 
O=C(O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	ZINC000033337478	84/20/24/425842024	GWEQEBHRKPKIOK-GXDHUFHOSA-N	-1	312.281	DF	2.858	0	Mild	ref	DFEBRM	O=C([O-])C(=CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	 
CC(C)(C)OC(=O)N1CCC(c2nnc3ccccn23)CC1	ZINC000033413851	84/21/70/425842170	YJWWJLJZPIEVPO-UHFFFAOYSA-N	0	302.378	DF	2.844	0	Anodyne	ref	DFABRN	CC(C)(C)OC(=O)N1CCC(c2nnc3ccccn23)CC1	 
O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1	ZINC000033413884	17/46/39/304174639	CJFVEKIJENFTKI-FUHWJXTLSA-N	-1	309.365	DF	2.904	0	Anodyne	ref	DFABRM	O=C([O-])[C@H]1CC(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1	 
O=C1O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)O)c2ccccc21	ZINC000033413941	21/24/09/304212409	VRHFXJYGMWICGF-UONOGXRCSA-N	-1	313.265	DF	2.675	0	Bother	ref	DFBBRM	O=C1O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)[O-])c2ccccc21	 
CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cn[nH]n1	ZINC000096319543	41/40/64/426414064	SAROHQKGNRIBNM-UHFFFAOYSA-N	-1	318.72	DF	2.957	3	Anodyne	high	DFAAHM	CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cn[n-]n1	 
CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cn[nH]n1	ZINC000096319543	41/40/60/426414060	SAROHQKGNRIBNM-UHFFFAOYSA-N	-1	318.72	DF	2.957	3	Anodyne	high	DFAAHM	CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1c[n-]nn1	 
CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cn[nH]n1	ZINC000096319543	41/40/57/426414057	SAROHQKGNRIBNM-UHFFFAOYSA-N	-1	318.72	DF	2.957	3	Anodyne	high	DFAAHM	CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cnn[n-]1	 
CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cn[nH]n1	ZINC000096319543	41/40/50/426414050	SAROHQKGNRIBNM-UHFFFAOYSA-N	0	318.72	DF	2.957	0	Anodyne	ref	DFAARN	CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1-c1cn[nH]n1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C(\O)c3ccccc3)C2=O)cc1	ZINC000100404914	48/22/06/426482206	UMUZNHKVWXRYPD-CCEZHUSRSA-N	0	322.32	DF	2.547	2	Anodyne	low	DFABLN	Cc1ccc(-n2c(O)c(C(=O)c3ccccc3)c(=O)[nH]c2=O)cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C(\O)c3ccccc3)C2=O)cc1	ZINC000100404914	48/22/05/426482205	UMUZNHKVWXRYPD-CCEZHUSRSA-N	-2	322.32	DF	2.547	0	Anodyne	ref	DFABRL	Cc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccccc3)C2=O)cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C(/O)c3ccccc3)C2=O)cc1	ZINC000100404917	48/20/86/426482086	UMUZNHKVWXRYPD-PFONDFGASA-N	0	322.32	DF	2.547	2	Anodyne	low	DFABLN	Cc1ccc(-n2c(O)c(C(=O)c3ccccc3)c(=O)[nH]c2=O)cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C(/O)c3ccccc3)C2=O)cc1	ZINC000100404917	48/20/84/426482084	UMUZNHKVWXRYPD-PFONDFGASA-N	-2	322.32	DF	2.547	0	Anodyne	ref	DFABRL	Cc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccccc3)C2=O)cc1