CC(C)NC[C@H](O)COc1ccccc1	ZINC000000374364	11/54/54/167115454	ONXLHKFGTDDVLQ-NSHDSACASA-N	1	209.289	BD	1.424	0	Anodyne	ref	BDAARO	CC(C)[NH2+]C[C@H](O)COc1ccccc1	in-vivo
CC(C)NC[C@@H](O)COc1ccccc1	ZINC000000374365	11/20/43/167112043	ONXLHKFGTDDVLQ-LLVKDONJSA-N	1	209.289	BD	1.424	0	Anodyne	ref	BDAARO	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	in-vivo
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2	ZINC000001542202	01/09/02/168010902	MIOPJNTWMNEORI-XVKPBYJWSA-N	-1	232.301	BD	1.27	0	Anodyne	ref	BDAARM	CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[O-])C(=O)C2	in-vitro
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2	ZINC000001673035	00/37/45/168003745	MIOPJNTWMNEORI-GMSGAONNSA-N	-1	232.301	BD	1.27	0	Anodyne	ref	BDAARM	CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2	in-vitro
COc1cc2nc(Cl)nc(N)c2cc1OC	ZINC000002028665	02/83/07/175028307	HWIIAAVGRHKSOJ-UHFFFAOYSA-N	0	239.662	BD	1.883	0	Anodyne	ref	BDAARN	COc1cc2nc(Cl)nc(N)c2cc1OC	in-vitro
CC(C)OS(=O)(=O)c1ccccc1	ZINC000002525445	28/06/30/167280630	YQZZXXKFKTWDPY-UHFFFAOYSA-N	0	200.259	BD	1.8	0	Mild	ref	BDEARN	CC(C)OS(=O)(=O)c1ccccc1	in-vitro
CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1	ZINC000002529787	12/76/05/173127605	CXRHUYYZISIIMT-AAEUAGOBSA-N	0	223.291	BD	1.853	3	Anodyne	high	BDAAHN	CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1	in-vitro
CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1	ZINC000002529787	12/76/03/173127603	CXRHUYYZISIIMT-AAEUAGOBSA-N	1	223.291	BD	1.853	1	Anodyne	mid	BDAAMO	C[N@H+]1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1	in-vitro
CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1	ZINC000002529787	12/76/00/173127600	CXRHUYYZISIIMT-AAEUAGOBSA-N	0	223.291	BD	1.853	0	Anodyne	ref	BDAARN	C[N@@H+]1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1	in-vitro
CN1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1	ZINC000002576820	15/56/61/173155661	CXRHUYYZISIIMT-DGCLKSJQSA-N	0	223.291	BD	1.853	3	Anodyne	high	BDAAHN	CN1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1	in-vitro
CN1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1	ZINC000002576820	15/56/60/173155660	CXRHUYYZISIIMT-DGCLKSJQSA-N	1	223.291	BD	1.853	1	Anodyne	mid	BDAAMO	C[N@H+]1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1	in-vitro
CN1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1	ZINC000002576820	15/56/58/173155658	CXRHUYYZISIIMT-DGCLKSJQSA-N	0	223.291	BD	1.853	0	Anodyne	ref	BDAARN	C[N@@H+]1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1	in-vitro
O=C(Cn1cncn1)c1ccc(F)cc1F	ZINC000004008794	07/31/61/182073161	XCHRPVARHBCFMJ-UHFFFAOYSA-N	0	223.182	BD	1.439	0	Anodyne	ref	BDAARN	O=C(Cn1cncn1)c1ccc(F)cc1F	in-vitro
COC(=O)/N=c1\[nH]c2ccc(SC)cc2[nH]1	ZINC000005115566	10/13/49/384101349	KOELMGUJAFAZST-UHFFFAOYSA-N	0	237.284	BD	1.885	1	Anodyne	mid	BDAAMN	COC(=O)Nc1nc2ccc(SC)cc2[nH]1	in-vitro
COC(=O)/N=c1\[nH]c2ccc(SC)cc2[nH]1	ZINC000005115566	10/13/42/384101342	KOELMGUJAFAZST-UHFFFAOYSA-N	0	237.284	BD	1.885	0	Anodyne	ref	BDAARN	COC(=O)Nc1nc2cc(SC)ccc2[nH]1	in-vitro
COCCc1ccc(OC[C@@H]2CO2)cc1	ZINC000005997887	14/28/85/384142885	UEOWFGJMGUIGHC-GFCCVEGCSA-N	0	208.257	BD	1.653	0	Mild	ref	BDEARN	COCCc1ccc(OC[C@@H]2CO2)cc1	in-vitro
COCCc1ccc(OC[C@H]2CO2)cc1	ZINC000005997888	14/31/83/384143183	UEOWFGJMGUIGHC-LBPRGKRZSA-N	0	208.257	BD	1.653	0	Mild	ref	BDEARN	COCCc1ccc(OC[C@H]2CO2)cc1	in-vitro
CSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	ZINC000006036727	51/07/22/175510722	QIAJJGXZCRBHQT-SFYZADRCSA-N	-1	231.317	BD	1.061	0	Anodyne	ref	BDABRM	CSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	in-vitro
CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1	ZINC000006079802	33/52/38/169335238	WTPBIYSMFKUQKY-UHFFFAOYSA-N	1	239.3	BD	1.329	2	Anodyne	low	BDAALO	CCCS(=O)(=O)c1ccc2[nH+]c(N)[nH]c2c1	in-vitro
CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1	ZINC000006079802	33/52/37/169335237	WTPBIYSMFKUQKY-UHFFFAOYSA-N	1	239.3	BD	1.329	2	Anodyne	low	BDAALO	CCCS(=O)(=O)c1ccc2[nH]c(N)[nH+]c2c1	in-vitro
CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1	ZINC000006079802	33/52/34/169335234	WTPBIYSMFKUQKY-UHFFFAOYSA-N	0	239.3	BD	1.329	0	Anodyne	ref	BDAARN	CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1	in-vitro
OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1	ZINC000012647820	12/78/41/183127841	IBOPBHBOBJYXTD-JQWIXIFHSA-N	1	209.264	BD	1.511	0	Anodyne	ref	BDAARO	OC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1	in-vitro
Cc1nc2n(c(=O)c1CCCl)CCCC2	ZINC000013723213	22/02/60/560220260	CMWCQQUYLPYOMY-UHFFFAOYSA-N	0	226.707	BD	1.669	0	Reactive	ref	BDGARN	Cc1nc2n(c(=O)c1CCCl)CCCC2	in-vitro
CN1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1	ZINC000019615396	12/81/16/173128116	CXRHUYYZISIIMT-YPMHNXCESA-N	0	223.291	BD	1.853	3	Anodyne	high	BDAAHN	CN1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1	in-vitro
CN1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1	ZINC000019615396	12/81/15/173128115	CXRHUYYZISIIMT-YPMHNXCESA-N	1	223.291	BD	1.853	1	Anodyne	mid	BDAAMO	C[N@H+]1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1	in-vitro
CN1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1	ZINC000019615396	12/81/12/173128112	CXRHUYYZISIIMT-YPMHNXCESA-N	0	223.291	BD	1.853	0	Anodyne	ref	BDAARN	C[N@@H+]1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1	in-vitro
CC(C)NC[C@@H](O)COc1ccc(CC#N)cc1	ZINC000021981148	11/14/46/167111446	VGJIPAKCLDHBAL-CYBMUJFWSA-N	1	248.326	BD	1.49	0	Mild	ref	BDEARO	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC#N)cc1	in-vitro
CC(C)NC[C@H](O)COc1ccc(CC#N)cc1	ZINC000021981149	11/55/51/167115551	VGJIPAKCLDHBAL-ZDUSSCGKSA-N	1	248.326	BD	1.49	0	Mild	ref	BDEARO	CC(C)[NH2+]C[C@H](O)COc1ccc(CC#N)cc1	in-vitro
O=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1	ZINC000022059407	79/34/81/182793481	KXGHAWOYZKFFPG-QMMMGPOBSA-N	-1	225.244	BD	1.72	1	Anodyne	mid	BDAAMM	O=C1[N-]C(=O)[C@H](Cc2ccc(F)cc2)S1	in-vitro
O=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1	ZINC000022059407	79/34/78/182793478	KXGHAWOYZKFFPG-QMMMGPOBSA-N	0	225.244	BD	1.72	0	Anodyne	ref	BDAARN	O=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1	in-vitro
O=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1	ZINC000022059410	03/75/86/343037586	KXGHAWOYZKFFPG-MRVPVSSYSA-N	-1	225.244	BD	1.72	1	Anodyne	mid	BDAAMM	O=C1[N-]C(=O)[C@@H](Cc2ccc(F)cc2)S1	in-vitro
O=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1	ZINC000022059410	03/75/85/343037585	KXGHAWOYZKFFPG-MRVPVSSYSA-N	0	225.244	BD	1.72	0	Anodyne	ref	BDAARN	O=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1	in-vitro
CC(C)NC[C@@H](O)COc1ccc(C=O)cc1	ZINC000022060830	11/17/50/167111750	BGHLBXLHZRCXRY-GFCCVEGCSA-N	1	237.299	BD	1.237	0	Anodyne	ref	BDAARO	CC(C)[NH2+]C[C@@H](O)COc1ccc(C=O)cc1	in-vitro
CC(C)NC[C@H](O)COc1ccc(C=O)cc1	ZINC000022060833	11/51/26/167115126	BGHLBXLHZRCXRY-LBPRGKRZSA-N	1	237.299	BD	1.237	0	Anodyne	ref	BDAARO	CC(C)[NH2+]C[C@H](O)COc1ccc(C=O)cc1	in-vitro
O=C1NC(=O)[C@H](Cc2ccc(O)cc2)S1	ZINC000026575565	10/71/78/343107178	NKOHRVBBQISBSB-QMMMGPOBSA-N	-1	223.253	BD	1.286	1	Anodyne	mid	BDAAMM	O=C1[N-]C(=O)[C@H](Cc2ccc(O)cc2)S1	in-vitro
O=C1NC(=O)[C@H](Cc2ccc(O)cc2)S1	ZINC000026575565	10/71/77/343107177	NKOHRVBBQISBSB-QMMMGPOBSA-N	0	223.253	BD	1.286	0	Anodyne	ref	BDAARN	O=C1NC(=O)[C@H](Cc2ccc(O)cc2)S1	in-vitro
O=C1NC(=O)[C@@H](Cc2ccc(O)cc2)S1	ZINC000026575566	79/25/78/182792578	NKOHRVBBQISBSB-MRVPVSSYSA-N	-1	223.253	BD	1.286	1	Anodyne	mid	BDAAMM	O=C1[N-]C(=O)[C@@H](Cc2ccc(O)cc2)S1	in-vitro
O=C1NC(=O)[C@@H](Cc2ccc(O)cc2)S1	ZINC000026575566	79/25/76/182792576	NKOHRVBBQISBSB-MRVPVSSYSA-N	0	223.253	BD	1.286	0	Anodyne	ref	BDAARN	O=C1NC(=O)[C@@H](Cc2ccc(O)cc2)S1	in-vitro
CN1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1	ZINC000034381260	15/68/31/173156831	CXRHUYYZISIIMT-WCQYABFASA-N	0	223.291	BD	1.853	3	Anodyne	high	BDAAHN	CN1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1	in-vitro
CN1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1	ZINC000034381260	15/68/29/173156829	CXRHUYYZISIIMT-WCQYABFASA-N	1	223.291	BD	1.853	1	Anodyne	mid	BDAAMO	C[N@H+]1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1	in-vitro
CN1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1	ZINC000034381260	15/68/25/173156825	CXRHUYYZISIIMT-WCQYABFASA-N	0	223.291	BD	1.853	0	Anodyne	ref	BDAARN	C[N@@H+]1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1	in-vitro
CN(C)Cc1nc(CSCCN)cs1	ZINC000034586659	27/53/55/343275355	FDMDNIIUCZHKFE-UHFFFAOYSA-N	2	231.39	BD	1.397	2	Anodyne	low	BDAALP	C[NH+](C)Cc1nc(CSCC[NH3+])cs1	in-vitro
CN(C)Cc1nc(CSCCN)cs1	ZINC000034586659	27/53/54/343275354	FDMDNIIUCZHKFE-UHFFFAOYSA-N	1	231.39	BD	1.397	0	Anodyne	ref	BDAARO	CN(C)Cc1nc(CSCC[NH3+])cs1	in-vitro
O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12	ZINC000035024346	82/59/65/383825965	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	-1	244.316	BD	1.001	0	Anodyne	ref	BDAARM	O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	fda endogenous
CCOC(=O)[C@H](N)CCc1ccccc1	ZINC000055160916	27/50/97/170275097	WFLQXECQLHZKMV-LLVKDONJSA-N	1	207.273	BD	1.51	1	Anodyne	mid	BDAAMO	CCOC(=O)[C@H]([NH3+])CCc1ccccc1	in-vitro
CCOC(=O)[C@H](N)CCc1ccccc1	ZINC000055160916	27/50/95/170275095	WFLQXECQLHZKMV-LLVKDONJSA-N	0	207.273	BD	1.51	0	Anodyne	ref	BDAARN	CCOC(=O)[C@H](N)CCc1ccccc1	in-vitro
CCOC(=O)[C@@H](N)CCc1ccccc1	ZINC000084397772	25/30/79/170253079	WFLQXECQLHZKMV-NSHDSACASA-N	1	207.273	BD	1.51	1	Anodyne	mid	BDAAMO	CCOC(=O)[C@@H]([NH3+])CCc1ccccc1	in-vitro
CCOC(=O)[C@@H](N)CCc1ccccc1	ZINC000084397772	25/30/78/170253078	WFLQXECQLHZKMV-NSHDSACASA-N	0	207.273	BD	1.51	0	Anodyne	ref	BDAARN	CCOC(=O)[C@@H](N)CCc1ccccc1	in-vitro