COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	ZINC000001544805	26/45/92/570264592	ICMGLRUYEQNHPF-UHFFFAOYSA-N	0	387.484	GC	0.717	1	Anodyne	mid	GCAAMN	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	world
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	ZINC000001544805	26/45/83/570264583	ICMGLRUYEQNHPF-UHFFFAOYSA-N	1	387.484	GC	0.717	0	Anodyne	ref	GCAARO	COc1ccccc1N1CC[NH+](CCCNc2cc(=O)n(C)c(=O)n2C)CC1	world
Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12	ZINC000001667552	38/84/97/206388497	RQVVDWMOCSOAJS-UHFFFAOYSA-N	-3	383.381	GC	0.162	0	Anodyne	ref	GCAARL	Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12	 
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1	ZINC000002009222	26/15/61/212261561	WDLWHQDACQUCJR-TZBKRISWSA-N	0	389.433	GC	0.707	1	Anodyne	mid	GCAAMN	C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@@H]2SC1	 
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1	ZINC000002009222	26/15/42/212261542	WDLWHQDACQUCJR-TZBKRISWSA-N	-1	389.433	GC	0.707	0	Anodyne	ref	GCAARM	C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1	 
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	ZINC000003830507	35/09/87/570350987	XIURVHNZVLADCM-IUODEOHRSA-N	-1	396.446	GC	0.592	0	Anodyne	ref	GCAARM	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	world metabolite
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	ZINC000003831540	66/73/94/220667394	OHKOGUYZJXTSFX-KZFFXBSXSA-N	-2	384.435	GC	0.548	0	Anodyne	ref	GCAARL	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]	world
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	ZINC000003871842	99/40/76/523994076	XASIMHXSUQUHLV-UHFFFAOYSA-N	0	398.419	GC	0.985	3	Mild	high	GCEAHN	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1	in-man
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	ZINC000003871842	99/40/73/523994073	XASIMHXSUQUHLV-UHFFFAOYSA-N	1	398.419	GC	0.985	0	Mild	ref	GCEARO	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1	in-man
COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005438220	20/21/51/560202151	GWTNLHGTLIBHHZ-SVNGYHJRSA-N	0	397.174	GC	0.074	0	Reactive	ref	GCGARN	COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	in-vitro
N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N	ZINC000086032112	17/82/48/211178248	DKHNGUNXLDCATP-UHFFFAOYSA-N	0	384.282	GC	0.746	0	Mild	ref	GCEARN	N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N