CC(C)[C@H](C(=O)O)n1cc(C#N)c(=O)[nH]c1=O	ZINC000001603752	81/24/61/345812461	OMKAQJVUAULSST-SSDOTTSWSA-N	-2	237.215	BB	-0.31	0	Anodyne	ref	BBABRL	CC(C)[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
C[C@@H](C(=O)O)n1cc(C#N)c(=O)[nH]c1=O	ZINC000001681044	13/34/46/357133446	BMMCVHACUWBEKW-BYPYZUCNSA-N	-2	209.161	BB	-0.946	0	Mild	ref	BBEBRL	C[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
COc1nc(OC)nc([N+]2(C)CCOCC2)n1	ZINC000002506531	39/68/87/175396887	NZBKIOJQXNGENQ-UHFFFAOYSA-N	1	241.271	BB	-0.144	0	Bother	ref	BBBARO	COc1nc(OC)nc([N+]2(C)CCOCC2)n1	 
N#Cc1cn(-c2cccnc2)c(=O)[nH]c1=O	ZINC000003116865	16/13/75/181161375	SGGRKQCEMAIOQM-UHFFFAOYSA-N	-1	214.184	BB	-0.208	0	Mild	ref	BBEARM	N#Cc1cn(-c2cccnc2)c(=O)[n-]c1=O	 
CC(C)[C@@H](C(=O)O)n1cc(C#N)c(=O)[nH]c1=O	ZINC000005733108	81/26/67/345812667	OMKAQJVUAULSST-ZETCQYMHSA-N	-2	237.215	BB	-0.31	0	Anodyne	ref	BBABRL	CC(C)[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC(C)N1C(=O)NC(=O)[C@H]1CC(=O)O	ZINC000009049665	10/40/48/188104048	CLXSRLIXGDEGAQ-RXMQYKEDSA-N	-1	200.194	BB	-0.21	0	Anodyne	ref	BBAARM	CC(C)N1C(=O)NC(=O)[C@H]1CC(=O)[O-]	 
CC(C)N1C(=O)NC(=O)[C@@H]1CC(=O)O	ZINC000009049671	80/76/48/342807648	CLXSRLIXGDEGAQ-YFKPBYRVSA-N	-1	200.194	BB	-0.21	0	Anodyne	ref	BBAARM	CC(C)N1C(=O)NC(=O)[C@@H]1CC(=O)[O-]	 
Cc1cc(C(=O)O)c2c(=O)[nH]c(=O)n(C)c2n1	ZINC000011567454	29/05/27/384290527	WQZIGTKHOYFYRF-UHFFFAOYSA-N	-1	235.199	BB	-0.372	0	Anodyne	ref	BBAARM	Cc1cc(C(=O)[O-])c2c(=O)[nH]c(=O)n(C)c2n1	 
CN1CCN(c2ncc(C(=O)O)cn2)CC1	ZINC000011919417	42/62/37/536426237	XSFABBZQVLXHSO-UHFFFAOYSA-N	0	222.248	BB	-0.073	1	Anodyne	mid	BBAAMN	C[NH+]1CCN(c2ncc(C(=O)[O-])cn2)CC1	 
CN1CCN(c2ncc(C(=O)O)cn2)CC1	ZINC000011919417	42/62/35/536426235	XSFABBZQVLXHSO-UHFFFAOYSA-N	-1	222.248	BB	-0.073	0	Anodyne	ref	BBAARM	CN1CCN(c2ncc(C(=O)[O-])cn2)CC1	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCC1	ZINC000012243744	84/83/30/342848330	QFBAEOUOXKOGAF-UHFFFAOYSA-N	-1	239.231	BB	-0.643	3	Anodyne	high	BBAAHM	O=C([O-])c1[nH]c(=O)[n-]c(=O)c1C[NH+]1CCCC1	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCC1	ZINC000012243744	84/83/28/342848328	QFBAEOUOXKOGAF-UHFFFAOYSA-N	0	239.231	BB	-0.643	0	Anodyne	ref	BBAARN	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCCC1	 
CCc1cc(C(=O)O)c2c(=O)[nH]c(=O)n(C)c2n1	ZINC000014001469	87/56/13/342875613	NFRWLGAEKJIVMW-UHFFFAOYSA-N	-1	249.226	BB	-0.118	0	Anodyne	ref	BBAARM	CCc1cc(C(=O)[O-])c2c(=O)[nH]c(=O)n(C)c2n1	 
COC(=O)Cc1csc(CC(N)=O)n1	ZINC000015857684	90/21/93/342902193	NAVOFKRRZKVVAR-UHFFFAOYSA-N	0	214.246	BB	-0.114	0	Anodyne	ref	BBAARN	COC(=O)Cc1csc(CC(N)=O)n1	 
CN1CN(CC(=O)O)CN(C)C1=S	ZINC000016839596	17/84/28/173178428	PDLFTVZIYBEACZ-UHFFFAOYSA-N	-1	203.267	BB	-0.55	0	Anodyne	ref	BBAARM	CN1CN(CC(=O)[O-])CN(C)C1=S	 
CN1CN(CCC(=O)O)CN(C)C1=S	ZINC000016839601	17/79/61/173177961	CMNSZSILHHOMDO-UHFFFAOYSA-N	-1	217.294	BB	-0.16	0	Anodyne	ref	BBAARM	CN1CN(CCC(=O)[O-])CN(C)C1=S	 
COC(=O)C[C@H](C(=O)OC)N1CCOCC1	ZINC000019702088	95/40/76/342954076	ARVIASYJDUUECD-MRVPVSSYSA-N	0	231.248	BB	-0.577	0	Anodyne	ref	BBAARN	COC(=O)C[C@H](C(=O)OC)N1CCOCC1	 
COC(=O)C[C@@H](C(=O)OC)N1CCOCC1	ZINC000019702090	95/40/65/342954065	ARVIASYJDUUECD-QMMMGPOBSA-N	0	231.248	BB	-0.577	0	Anodyne	ref	BBAARN	COC(=O)C[C@@H](C(=O)OC)N1CCOCC1	 
CCN(CC)Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O	ZINC000020135983	97/14/50/342971450	IDRXZHBUBKYLSV-UHFFFAOYSA-N	-1	241.247	BB	-0.397	3	Anodyne	high	BBABHM	CC[NH+](CC)Cc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	 
CCN(CC)Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O	ZINC000020135983	97/14/49/342971449	IDRXZHBUBKYLSV-UHFFFAOYSA-N	0	241.247	BB	-0.397	0	Anodyne	ref	BBABRN	CC[NH+](CC)Cc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	 
N#Cc1c(N)cc(N)nc1N1CCOCC1	ZINC000044018784	81/09/99/345810999	CYYDHIXGAABORQ-UHFFFAOYSA-N	0	219.248	BB	-0.046	1	Mild	mid	BBEAMN	N#Cc1c(N)cc(N)nc1N1CCOCC1	 
N#Cc1c(N)cc(N)nc1N1CCOCC1	ZINC000044018784	81/09/88/345810988	CYYDHIXGAABORQ-UHFFFAOYSA-N	1	219.248	BB	-0.046	0	Mild	ref	BBEARO	N#Cc1c(N)cc(N)[nH+]c1N1CCOCC1	 
CN1CCN(c2nc(N)cc(N)c2C#N)CC1	ZINC000044018790	72/81/72/349728172	MHIACRCCIOISCE-UHFFFAOYSA-N	2	232.291	BB	-0.131	2	Mild	low	BBEBLP	C[NH+]1CCN(c2[nH+]c(N)cc(N)c2C#N)CC1	 
CN1CCN(c2nc(N)cc(N)c2C#N)CC1	ZINC000044018790	72/81/69/349728169	MHIACRCCIOISCE-UHFFFAOYSA-N	1	232.291	BB	-0.131	1	Mild	mid	BBEBMO	C[NH+]1CCN(c2nc(N)cc(N)c2C#N)CC1	 
CN1CCN(c2nc(N)cc(N)c2C#N)CC1	ZINC000044018790	72/81/67/349728167	MHIACRCCIOISCE-UHFFFAOYSA-N	0	232.291	BB	-0.131	0	Mild	ref	BBEBRN	CN1CCN(c2nc(N)cc(N)c2C#N)CC1	 
Cc1cc(C(=O)N(C)C)nn1CC(=O)O	ZINC000044831556	50/17/72/384501772	FBLSQOMNSSJYKY-UHFFFAOYSA-N	-1	211.221	BB	-0.022	0	Anodyne	ref	BBABRM	Cc1cc(C(=O)N(C)C)nn1CC(=O)[O-]	 
C[C@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000056635454	58/67/77/176586777	BMMCVHACUWBEKW-SCSAIBSYSA-N	-2	209.161	BB	-0.534	0	Mild	ref	BBEBRL	C[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
N#Cc1cn(CCC(=O)O)c(=O)nc1O	ZINC000062710759	30/22/52/398302252	IPNVPPYKPKBHLP-UHFFFAOYSA-N	-2	209.161	BB	-0.705	0	Mild	ref	BBEARL	N#Cc1cn(CCC(=O)[O-])c(=O)[n-]c1=O	 
N/C(=N\O)c1cn(-c2ccccc2)c(=O)[nH]c1=O	ZINC000062710776	68/85/52/385688552	NCXDTEVHDZBZPI-UHFFFAOYSA-N	0	246.226	BB	-0.38	0	Mild	ref	BBEBRN	N/C(=N\O)c1cn(-c2ccccc2)c(=O)[nH]c1=O	 
Cc1noc(Cn2cc(C#N)c(=O)[nH]c2=O)n1	ZINC000072206560	31/52/46/259315246	FECZEQNHEUIWNX-UHFFFAOYSA-N	-1	233.187	BB	-0.852	0	Mild	ref	BBEBRM	Cc1noc(Cn2cc(C#N)c(=O)[n-]c2=O)n1	 
Cc1noc(CCn2cc(C#N)c(=O)[nH]c2=O)n1	ZINC000072206562	31/52/88/259315288	AFRYUZPWEZYVIL-UHFFFAOYSA-N	-1	247.214	BB	-0.658	0	Mild	ref	BBEBRM	Cc1noc(CCn2cc(C#N)c(=O)[n-]c2=O)n1	 
N#Cc1cn(-c2ccccn2)c(=O)[nH]c1=O	ZINC000075623322	16/13/93/181161393	WCXJIQLPTBFDAZ-UHFFFAOYSA-N	-1	214.184	BB	-0.208	0	Mild	ref	BBEBRM	N#Cc1cn(-c2ccccn2)c(=O)[n-]c1=O	 
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)O	ZINC000096838249	95/02/08/383950208	UEGNVPLHQYWVIE-UHFFFAOYSA-N	-1	212.205	BB	-0.601	0	Anodyne	ref	BBABRM	Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)[O-]	 
COC(=O)C1=CN[C@@H](C(F)(F)F)N[C@@H]1O	ZINC000238382727	51/80/84/173518084	SGUKSMRTMKATFT-INEUFUBQSA-N	0	226.154	BB	-0.557	0	Anodyne	ref	BBABRN	COC(=O)C1=CN[C@@H](C(F)(F)F)N[C@@H]1O	 
COC(=O)C1=CN[C@@H](C(F)(F)F)N[C@H]1O	ZINC000238382746	47/46/54/386474654	SGUKSMRTMKATFT-UJURSFKZSA-N	0	226.154	BB	-0.557	0	Anodyne	ref	BBABRN	COC(=O)C1=CN[C@@H](C(F)(F)F)N[C@H]1O	 
COC(=O)C1=CN[C@H](C(F)(F)F)N[C@@H]1O	ZINC000238383237	47/50/46/386475046	SGUKSMRTMKATFT-XINAWCOVSA-N	0	226.154	BB	-0.557	0	Anodyne	ref	BBABRN	COC(=O)C1=CN[C@H](C(F)(F)F)N[C@@H]1O	 
COC(=O)C1=CN[C@H](C(F)(F)F)N[C@H]1O	ZINC000238383257	47/46/47/386474647	SGUKSMRTMKATFT-NJGYIYPDSA-N	0	226.154	BB	-0.557	0	Anodyne	ref	BBABRN	COC(=O)C1=CN[C@H](C(F)(F)F)N[C@H]1O	 
Cc1nc(-c2cn(C)c(=O)[nH]c2=O)no1	ZINC000238537512	65/65/38/384656538	AOQLEJPCHYSAJF-UHFFFAOYSA-N	0	208.177	BB	-0.568	0	Anodyne	ref	BBABRN	Cc1nc(-c2cn(C)c(=O)[nH]c2=O)no1	 
O=C(O)c1cn(C2CCNCC2)c(O)nc1=O	ZINC000257898054	58/42/12/384584212	MCQVKUDIOGAVQF-UHFFFAOYSA-N	0	239.231	BB	-0.428	0	Anodyne	ref	BBABRN	O=C([O-])c1cn(C2CC[NH2+]CC2)c(=O)[nH]c1=O