Cc1ccc(C2=NN(C(N)=S)[C@@](O)(C(F)(F)F)C2)cc1	ZINC000000192784	62/88/18/406628818	GCAIZWWIHDNAQG-NSHDSACASA-N	0	303.309	DD	1.899	0	Anodyne	ref	DDAARN	Cc1ccc(C2=NN(C(N)=S)[C@@](O)(C(F)(F)F)C2)cc1	 
Cc1ccc(C2=NN(C(N)=S)[C@](O)(C(F)(F)F)C2)cc1	ZINC000000192786	62/84/95/406628495	GCAIZWWIHDNAQG-LLVKDONJSA-N	0	303.309	DD	1.899	0	Anodyne	ref	DDAARN	Cc1ccc(C2=NN(C(N)=S)[C@](O)(C(F)(F)F)C2)cc1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000000207899	15/64/58/295156458	SMLSGZWTQNCHJF-LMOYCYGVSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)cc1	 
COc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000000488521	15/65/19/295156519	SMLSGZWTQNCHJF-JFILPPLUSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1)OC	ZINC000000813429	83/49/28/180834928	KBWURDQGFNFVNA-AWEZNQCLSA-N	0	305.33	DD	1.59	0	Mild	ref	DDEBRN	COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1)OC	 
COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1)OC	ZINC000000813430	83/46/10/180834610	KBWURDQGFNFVNA-CQSZACIVSA-N	0	305.33	DD	1.59	0	Mild	ref	DDEBRN	COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1)OC	 
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000001201174	62/20/60/291622060	NRKXAVULMYQWDF-LOUJCGABSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccccc1	 
CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1cccs1	ZINC000001412626	26/96/31/264269631	YJLIZTVLEUBDND-ZJUUUORDSA-N	0	306.416	DD	1.161	0	Reactive	ref	DDGARN	CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1cccs1	 
CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1cccs1	ZINC000001412627	26/87/77/264268777	YJLIZTVLEUBDND-NXEZZACHSA-N	0	306.416	DD	1.161	0	Reactive	ref	DDGARN	CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1cccs1	 
CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@H]1c1cccs1	ZINC000001412628	26/89/22/264268922	YJLIZTVLEUBDND-UWVGGRQHSA-N	0	306.416	DD	1.161	0	Reactive	ref	DDGARN	CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@H]1c1cccs1	 
CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@H]1c1cccs1	ZINC000001412629	26/91/29/264269129	YJLIZTVLEUBDND-VHSXEESVSA-N	0	306.416	DD	1.161	0	Reactive	ref	DDGARN	CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@H]1c1cccs1	 
O=C(O)CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1	ZINC000003671292	04/43/92/181044392	AQZMWKTZUPMKGY-UHFFFAOYSA-N	0	322.346	DD	1.411	2	Bother	low	DDBBLN	O=C([O-])C[NH+]1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1	 
O=C(O)CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1	ZINC000003671292	04/43/91/181044391	AQZMWKTZUPMKGY-UHFFFAOYSA-N	-1	322.346	DD	1.411	0	Bother	ref	DDBBRM	O=C([O-])CN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000003882382	15/66/06/295156606	SMLSGZWTQNCHJF-NFFDBFGFSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1	 
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	ZINC000003884188	03/31/08/275033108	ADMOXSJPOKMGFZ-UHFFFAOYSA-N	0	320.227	DD	1.931	3	Bother	high	DDBAHN	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	 
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	ZINC000003884188	03/31/04/275033104	ADMOXSJPOKMGFZ-UHFFFAOYSA-N	1	320.227	DD	1.931	0	Bother	ref	DDBARO	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH2+]CC1	 
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC)C(=O)C[C@]1(C)O	ZINC000004108335	07/40/93/181074093	NRKXAVULMYQWDF-ZJOBFFGXSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC)C(=O)C[C@]1(C)O	 
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC)C(=O)C[C@@]1(C)O	ZINC000004108337	72/24/48/406722448	NRKXAVULMYQWDF-SZOQZIPDSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC)C(=O)C[C@@]1(C)O	 
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000004108339	30/18/22/291301822	NRKXAVULMYQWDF-CFAJVAMVSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	 
COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000004108342	30/19/24/291301924	NRKXAVULMYQWDF-ZOMKSWQUSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	 
Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1	ZINC000004184114	23/41/24/301234124	JMJWFMJOTXNCFI-UHFFFAOYSA-N	0	301.35	DD	1.807	3	Bother	high	DDBAHN	Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1	 
Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1	ZINC000004184114	23/41/18/301234118	JMJWFMJOTXNCFI-UHFFFAOYSA-N	1	301.35	DD	1.807	0	Bother	ref	DDBARO	Cc1cc(C)n(-c2cc(N3CC[NH2+]CC3)ccc2[N+](=O)[O-])n1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000004311969	15/64/27/295156427	SMLSGZWTQNCHJF-OQMKEHIESA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
COC(=O)[C@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000004385890	95/58/76/291955876	VZHOLBOAQIAJJD-GHJWDPDVSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@H]1[C@@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000004385890	95/58/74/291955874	VZHOLBOAQIAJJD-GHJWDPDVSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000004385891	95/60/03/291956003	VZHOLBOAQIAJJD-NORZTCDRSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@H]1[C@@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000004385891	95/59/99/291955999	VZHOLBOAQIAJJD-NORZTCDRSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000004385892	10/49/95/181104995	VZHOLBOAQIAJJD-KFNAQCHYSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@H]1[C@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000004385892	10/49/90/181104990	VZHOLBOAQIAJJD-KFNAQCHYSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@H]1[C@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000004385893	96/12/41/291961241	VZHOLBOAQIAJJD-AXAPSJFSSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@H]1[C@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000004385893	96/12/38/291961238	VZHOLBOAQIAJJD-AXAPSJFSSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@H]1[C@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@@]1(C)O	 
C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CCN1	ZINC000004551513	36/43/05/274364305	KXFXSEAONYTOJI-GFCCVEGCSA-N	0	306.366	DD	1.23	3	Bother	high	DDBAHN	C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CCN1	 
C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CCN1	ZINC000004551513	36/43/04/274364304	KXFXSEAONYTOJI-GFCCVEGCSA-N	1	306.366	DD	1.23	0	Bother	ref	DDBARO	C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC[NH2+]1	 
C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CCN1	ZINC000004551514	59/44/31/274594431	KXFXSEAONYTOJI-LBPRGKRZSA-N	0	306.366	DD	1.23	3	Bother	high	DDBAHN	C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CCN1	 
C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CCN1	ZINC000004551514	59/44/30/274594430	KXFXSEAONYTOJI-LBPRGKRZSA-N	1	306.366	DD	1.23	0	Bother	ref	DDBARO	C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC[NH2+]1	 
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1snnc1C(=O)O	ZINC000008694221	57/33/17/181573317	AEPVJJFXPKHYKZ-UHFFFAOYSA-N	-1	309.263	DD	1.788	0	Bother	ref	DDBARM	O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1snnc1C(=O)[O-]	 
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1snnc1C(=O)O	ZINC000008750797	79/55/50/406795550	YBCPWCRJSILJTK-UHFFFAOYSA-N	-1	309.263	DD	1.788	0	Bother	ref	DDBARM	O=C(Nc1cccc([N+](=O)[O-])c1)Nc1snnc1C(=O)[O-]	 
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1	ZINC000012384341	30/19/98/291301998	NRKXAVULMYQWDF-WBOJAVRRSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1	 
COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000012384517	14/73/27/352147327	VZHOLBOAQIAJJD-RBOXIYTFSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000012384517	14/73/23/352147323	VZHOLBOAQIAJJD-RBOXIYTFSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000012384518	84/42/52/406844252	VZHOLBOAQIAJJD-DETPVDSQSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000012384518	84/42/48/406844248	VZHOLBOAQIAJJD-DETPVDSQSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000012384519	64/97/07/291649707	VZHOLBOAQIAJJD-FFSVYQOJSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@@H]1[C@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O	ZINC000012384519	64/97/03/291649703	VZHOLBOAQIAJJD-FFSVYQOJSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1[C@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O	 
COC(=O)[C@@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000012384520	64/99/27/291649927	VZHOLBOAQIAJJD-PVXIVEMSSA-N	-1	302.33	DD	1.343	1	Anodyne	mid	DDAAMM	COC(=O)[C@@H]1[C@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O	ZINC000012384520	64/99/23/291649923	VZHOLBOAQIAJJD-PVXIVEMSSA-N	0	302.33	DD	1.343	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1[C@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@@]1(C)O	 
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccccc1	ZINC000013554332	86/27/13/406862713	NRKXAVULMYQWDF-WVZRYYJFSA-N	0	320.341	DD	1.072	0	Anodyne	ref	DDAARN	COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccccc1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000016041759	15/63/90/295156390	SMLSGZWTQNCHJF-BRXULGCHSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@@H]1c1ccccc1	ZINC000020113250	18/83/46/182188346	BXYLWAMRNSCKHT-CQSZACIVSA-N	-1	303.314	DD	1.836	0	Mild	ref	DDEARM	CC(=O)C1=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]1c1ccccc1	 
CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@H]1c1ccccc1	ZINC000020113252	18/81/85/182188185	BXYLWAMRNSCKHT-AWEZNQCLSA-N	-1	303.314	DD	1.836	0	Mild	ref	DDEARM	CC(=O)C1=C(O)C(=O)N(CCCC(=O)[O-])[C@H]1c1ccccc1	 
NC(=S)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F	ZINC000033373318	70/75/28/182707528	BRUPDCKHBFBCQF-SNVBAGLBSA-N	0	307.272	DD	1.73	0	Anodyne	ref	DDABRN	NC(=S)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F	 
NC(=S)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F	ZINC000033373319	70/76/64/182707664	BRUPDCKHBFBCQF-JTQLQIEISA-N	0	307.272	DD	1.73	0	Anodyne	ref	DDABRN	NC(=S)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F	 
NC(=S)N1N=C(c2ccccc2O)C[C@@]1(O)C(F)(F)F	ZINC000033413550	66/05/62/190660562	WAYNDXARUQSKST-SNVBAGLBSA-N	-1	305.281	DD	1.296	3	Clean	high	DDCBHM	NC(=S)N1N=C(c2ccccc2[O-])C[C@@]1(O)C(F)(F)F	 
NC(=S)N1N=C(c2ccccc2O)C[C@@]1(O)C(F)(F)F	ZINC000033413550	66/05/61/190660561	WAYNDXARUQSKST-SNVBAGLBSA-N	0	305.281	DD	1.296	0	Clean	ref	DDCBRN	NC(=S)N1N=C(c2ccccc2O)C[C@@]1(O)C(F)(F)F	 
NC(=S)N1N=C(c2ccccc2O)C[C@]1(O)C(F)(F)F	ZINC000033413554	96/09/98/406960998	WAYNDXARUQSKST-JTQLQIEISA-N	-1	305.281	DD	1.296	3	Clean	high	DDCBHM	NC(=S)N1N=C(c2ccccc2[O-])C[C@]1(O)C(F)(F)F	 
NC(=S)N1N=C(c2ccccc2O)C[C@]1(O)C(F)(F)F	ZINC000033413554	96/09/96/406960996	WAYNDXARUQSKST-JTQLQIEISA-N	0	305.281	DD	1.296	0	Clean	ref	DDCBRN	NC(=S)N1N=C(c2ccccc2O)C[C@]1(O)C(F)(F)F	 
CCOC(=O)CCNc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000033413842	96/09/73/406960973	BHORLHLPYRNAFV-UHFFFAOYSA-N	0	303.362	DD	1.85	0	Anodyne	ref	DDABRN	CCOC(=O)CCNc1c(C)n(C)n(-c2ccccc2)c1=O	 
O=C1O[C@H](c2ccc(O)cc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414018	96/07/92/406960792	FXAOYTGQTQWGPR-UONOGXRCSA-N	-2	316.265	DD	1.883	3	Clean	high	DDCBHL	O=C1O[C@H](c2ccc(O)cc2)[C@@H](C(=O)[O-])c2cc([O-])c(O)cc21	 
O=C1O[C@H](c2ccc(O)cc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414018	96/07/88/406960788	FXAOYTGQTQWGPR-UONOGXRCSA-N	-1	316.265	DD	1.883	0	Clean	ref	DDCBRM	O=C1O[C@H](c2ccc(O)cc2)[C@@H](C(=O)[O-])c2cc(O)c(O)cc21	 
O=C1O[C@H](c2ccccn2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414030	96/10/72/406961072	OGVNZMWWBKCSIC-QWHCGFSZSA-N	-2	301.254	DD	1.573	3	Clean	high	DDCBHL	O=C1O[C@H](c2ccccn2)[C@@H](C(=O)[O-])c2cc(O)c([O-])cc21	 
O=C1O[C@H](c2ccccn2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414030	96/10/71/406961071	OGVNZMWWBKCSIC-QWHCGFSZSA-N	-2	301.254	DD	1.573	3	Clean	high	DDCBHL	O=C1O[C@H](c2ccccn2)[C@@H](C(=O)[O-])c2cc([O-])c(O)cc21	 
O=C1O[C@H](c2ccccn2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414030	96/10/67/406961067	OGVNZMWWBKCSIC-QWHCGFSZSA-N	-1	301.254	DD	1.573	0	Clean	ref	DDCBRM	O=C1O[C@H](c2ccccn2)[C@@H](C(=O)[O-])c2cc(O)c(O)cc21	 
O=C1O[C@H](c2cccnc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414033	96/04/38/406960438	CNDKTUNYLUWJDO-QWHCGFSZSA-N	-2	301.254	DD	1.573	3	Clean	high	DDCBHL	O=C1O[C@H](c2cccnc2)[C@@H](C(=O)[O-])c2cc(O)c([O-])cc21	 
O=C1O[C@H](c2cccnc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414033	96/04/36/406960436	CNDKTUNYLUWJDO-QWHCGFSZSA-N	-2	301.254	DD	1.573	3	Clean	high	DDCBHL	O=C1O[C@H](c2cccnc2)[C@@H](C(=O)[O-])c2cc([O-])c(O)cc21	 
O=C1O[C@H](c2cccnc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414033	96/04/31/406960431	CNDKTUNYLUWJDO-QWHCGFSZSA-N	-1	301.254	DD	1.573	0	Clean	ref	DDCBRM	O=C1O[C@H](c2cccnc2)[C@@H](C(=O)[O-])c2cc(O)c(O)cc21	 
O=C1O[C@H](c2ccncc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414034	96/11/16/406961116	DALFBILDPZZOTG-QWHCGFSZSA-N	-2	301.254	DD	1.573	3	Clean	high	DDCBHL	O=C1O[C@H](c2ccncc2)[C@@H](C(=O)[O-])c2cc(O)c([O-])cc21	 
O=C1O[C@H](c2ccncc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414034	96/11/12/406961112	DALFBILDPZZOTG-QWHCGFSZSA-N	-2	301.254	DD	1.573	3	Clean	high	DDCBHL	O=C1O[C@H](c2ccncc2)[C@@H](C(=O)[O-])c2cc([O-])c(O)cc21	 
O=C1O[C@H](c2ccncc2)[C@@H](C(=O)O)c2cc(O)c(O)cc21	ZINC000033414034	96/11/11/406961111	DALFBILDPZZOTG-QWHCGFSZSA-N	-1	301.254	DD	1.573	0	Clean	ref	DDCBRM	O=C1O[C@H](c2ccncc2)[C@@H](C(=O)[O-])c2cc(O)c(O)cc21	 
O=C(NCc1cc(F)ccc1F)Nc1snnc1C(=O)O	ZINC000033436185	96/22/47/406962247	FRXSAUJVOVORSA-UHFFFAOYSA-N	-1	314.273	DD	1.836	0	Anodyne	ref	DDAARM	O=C(NCc1cc(F)ccc1F)Nc1snnc1C(=O)[O-]	 
CN(C)C(=O)[C@H]1C(S)=NC(N)=C(C#N)[C@H]1c1ccccc1	ZINC000034766404	26/88/70/264268870	ZODXMDBUCBDEKL-VXGBXAGGSA-N	0	300.387	DD	1.51	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@H]1c1ccccc1	 
CN(C)C(=O)[C@@H]1C(S)=NC(N)=C(C#N)[C@H]1c1ccccc1	ZINC000034766409	26/87/35/264268735	ZODXMDBUCBDEKL-NEPJUHHUSA-N	0	300.387	DD	1.51	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@H]1c1ccccc1	 
CN(C)C(=O)[C@H]1C(S)=NC(N)=C(C#N)[C@@H]1c1ccccc1	ZINC000034766413	26/96/21/264269621	ZODXMDBUCBDEKL-NWDGAFQWSA-N	0	300.387	DD	1.51	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1ccccc1	 
CN(C)C(=O)[C@@H]1C(S)=NC(N)=C(C#N)[C@@H]1c1ccccc1	ZINC000034766418	26/93/26/264269326	ZODXMDBUCBDEKL-RYUDHWBXSA-N	0	300.387	DD	1.51	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1ccccc1	 
CN(C)C(=O)[C@H]1C(S)=NC(N)=C(C#N)[C@H]1c1ccc(F)cc1	ZINC000034766423	26/93/97/264269397	STOMSXVZADRMKT-VXGBXAGGSA-N	0	318.377	DD	1.649	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@H]1c1ccc(F)cc1	 
CN(C)C(=O)[C@@H]1C(S)=NC(N)=C(C#N)[C@H]1c1ccc(F)cc1	ZINC000034766428	26/92/36/264269236	STOMSXVZADRMKT-NEPJUHHUSA-N	0	318.377	DD	1.649	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@H]1c1ccc(F)cc1	 
CN(C)C(=O)[C@H]1C(S)=NC(N)=C(C#N)[C@@H]1c1ccc(F)cc1	ZINC000034766432	26/93/01/264269301	STOMSXVZADRMKT-NWDGAFQWSA-N	0	318.377	DD	1.649	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1ccc(F)cc1	 
CN(C)C(=O)[C@@H]1C(S)=NC(N)=C(C#N)[C@@H]1c1ccc(F)cc1	ZINC000034766437	26/86/58/264268658	STOMSXVZADRMKT-RYUDHWBXSA-N	0	318.377	DD	1.649	0	Reactive	ref	DDGBRN	CN(C)C(=O)[C@@H]1C(=S)NC(N)=C(C#N)[C@@H]1c1ccc(F)cc1	 
O=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	ZINC000071405160	92/21/98/331922198	NBIDLPBLWVDCIC-UHFFFAOYSA-N	-1	302.168	DD	1.892	0	Bother	ref	DDBBRM	O=C([O-])c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	 
O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	ZINC000071405164	92/22/97/331922297	LINZDKDNMIIYMD-UHFFFAOYSA-O	0	313.362	DD	1.721	0	Anodyne	ref	DDABRN	O=C([O-])CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	 
CCOC(=O)c1nnsc1-c1cn(-c2ccccc2)nn1	ZINC000095079671	20/60/32/407206032	UDGOTYAPBKKKDI-UHFFFAOYSA-N	0	301.331	DD	1.962	0	Anodyne	ref	DDABRN	CCOC(=O)c1nnsc1-c1cn(-c2ccccc2)nn1	 
CC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O	ZINC000100316032	30/76/00/407307600	JSWSIRDOJYIJJZ-SECBINFHSA-N	-1	314.219	DD	1.493	1	Anodyne	mid	DDABMM	CC(=O)c1c([O-])n(-c2ccccc2C(F)(F)F)c(=O)[nH]c1=O	 
CC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O	ZINC000100316032	30/75/99/407307599	JSWSIRDOJYIJJZ-SECBINFHSA-N	-1	314.219	DD	1.493	0	Anodyne	ref	DDABRM	CC(=O)c1c([O-])[nH]c(=O)n(-c2ccccc2C(F)(F)F)c1=O	 
CC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O	ZINC000100316035	30/76/53/407307653	JSWSIRDOJYIJJZ-VIFPVBQESA-N	-1	314.219	DD	1.493	1	Anodyne	mid	DDABMM	CC(=O)c1c([O-])n(-c2ccccc2C(F)(F)F)c(=O)[nH]c1=O	 
CC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O	ZINC000100316035	30/76/52/407307652	JSWSIRDOJYIJJZ-VIFPVBQESA-N	-1	314.219	DD	1.493	0	Anodyne	ref	DDABRM	CC(=O)c1c([O-])[nH]c(=O)n(-c2ccccc2C(F)(F)F)c1=O	 
CC(=O)[C@@H]1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O	ZINC000100316038	30/76/43/407307643	SMMDBAPZCWUOPN-SECBINFHSA-N	-1	314.219	DD	1.493	1	Anodyne	mid	DDABMM	CC(=O)c1c([O-])n(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O	 
CC(=O)[C@@H]1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O	ZINC000100316038	30/76/42/407307642	SMMDBAPZCWUOPN-SECBINFHSA-N	-1	314.219	DD	1.493	0	Anodyne	ref	DDABRM	CC(=O)c1c([O-])[nH]c(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O	 
CC(=O)[C@H]1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O	ZINC000100316042	30/76/22/407307622	SMMDBAPZCWUOPN-VIFPVBQESA-N	-1	314.219	DD	1.493	1	Anodyne	mid	DDABMM	CC(=O)c1c([O-])n(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O	 
CC(=O)[C@H]1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O	ZINC000100316042	30/76/21/407307621	SMMDBAPZCWUOPN-VIFPVBQESA-N	-1	314.219	DD	1.493	0	Anodyne	ref	DDABRM	CC(=O)c1c([O-])[nH]c(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O	 
CC(=O)[C@@H]1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000100316077	30/75/25/407307525	HCLPZJRXXYDKAO-SECBINFHSA-N	-1	315.112	DD	1.781	1	Anodyne	mid	DDAAMM	CC(=O)c1c([O-])n(-c2cc(Cl)ccc2Cl)c(=O)[nH]c1=O	 
CC(=O)[C@@H]1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000100316077	30/75/23/407307523	HCLPZJRXXYDKAO-SECBINFHSA-N	-1	315.112	DD	1.781	0	Anodyne	ref	DDAARM	CC(=O)c1c([O-])[nH]c(=O)n(-c2cc(Cl)ccc2Cl)c1=O	 
CC(=O)[C@H]1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000100316081	30/76/16/407307616	HCLPZJRXXYDKAO-VIFPVBQESA-N	-1	315.112	DD	1.781	1	Anodyne	mid	DDAAMM	CC(=O)c1c([O-])n(-c2cc(Cl)ccc2Cl)c(=O)[nH]c1=O	 
CC(=O)[C@H]1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000100316081	30/76/15/407307615	HCLPZJRXXYDKAO-VIFPVBQESA-N	-1	315.112	DD	1.781	0	Anodyne	ref	DDAARM	CC(=O)c1c([O-])[nH]c(=O)n(-c2cc(Cl)ccc2Cl)c1=O