Cn1c(=O)c2c(nc(Br)n2CC(N)=O)n(C)c1=O	ZINC000000086400	75/97/86/372759786	APWAYKAOTKOFOY-UHFFFAOYSA-N	0	316.115	DA	-1.318	0	Anodyne	ref	DAAARN	Cn1c(=O)c2c(nc(Br)n2CC(N)=O)n(C)c1=O	 
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000134307	85/28/05/372852805	IFBHRQDFSNCLOZ-SVNGYHJRSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABARN	O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	in-vivo
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000134310	70/47/26/180704726	IFBHRQDFSNCLOZ-KNZXXDILSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABBRN	O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	in-vitro
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000134325	85/31/76/372853176	IFBHRQDFSNCLOZ-HHHUOAJASA-N	0	301.251	DA	-1.227	0	Bother	ref	DABARN	O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	in-vitro
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000156947	85/49/39/372854939	IFBHRQDFSNCLOZ-MTVMDMGHSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABBRN	O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	in-vitro
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000001070097	90/45/79/372904579	IFBHRQDFSNCLOZ-VSSNEEPJSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABBRN	O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	 
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000001081233	75/90/28/372759028	AGFIRQJZCNVMCW-UAKXSSHOSA-N	-1	323.099	DA	-2.089	3	Anodyne	high	DAAAHM	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000001081233	75/90/10/372759010	AGFIRQJZCNVMCW-UAKXSSHOSA-N	0	323.099	DA	-2.089	0	Anodyne	ref	DAAARN	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	ZINC000001081243	31/02/84/373310284	WOVKYSAHUYNSMH-RRKCRQDMSA-N	-1	307.1	DA	-1.06	3	Anodyne	high	DAAAHM	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	investigational
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	ZINC000001081243	31/02/70/373310270	WOVKYSAHUYNSMH-RRKCRQDMSA-N	0	307.1	DA	-1.06	0	Anodyne	ref	DAAARN	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	investigational
O=S1(=O)CC[C@@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1	ZINC000001232783	75/99/11/372759911	XEFICVPSYOOJMW-HTQZYQBOSA-N	0	312.438	DA	-1.175	0	Anodyne	ref	DAAARN	O=S1(=O)CC[C@@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1	 
Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]23)c(=O)n1	ZINC000001529416	50/21/92/303502192	NMPZCCZXCOMSDQ-IHBLQFBFSA-N	-1	305.183	DA	-1.4	0	Anodyne	ref	DAABRM	Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]23)c(=O)n1	in-vitro biogenic
Nc1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000001532581	27/37/42/373273742	NCMVOABPESMRCP-CHKWXVPMSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O)O2)c(=O)n1	in-vitro
Nc1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000001532581	27/37/12/373273712	NCMVOABPESMRCP-CHKWXVPMSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	in-vitro
Nc1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000001532581	27/36/96/373273696	NCMVOABPESMRCP-CHKWXVPMSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)n1	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000001785780	76/23/26/372762326	IERHLVCPSMICTF-CCXZUQQUSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1	in-vivo
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000001785780	76/23/14/372762314	IERHLVCPSMICTF-CCXZUQQUSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1	in-vivo
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000001785780	76/22/93/372762293	IERHLVCPSMICTF-CCXZUQQUSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	in-vivo
O=C(N[C@@H]1CCS(=O)(=O)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000002482082	76/45/29/372764529	HVUDWKHJTKASIX-HTQZYQBOSA-N	0	324.38	DA	-2.407	0	Anodyne	ref	DAAARN	O=C(N[C@@H]1CCS(=O)(=O)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1	 
Nc1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003645374	04/33/83/181043383	NCMVOABPESMRCP-BBVRLYRLSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003645374	04/33/82/181043382	NCMVOABPESMRCP-BBVRLYRLSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003645374	04/33/80/181043380	NCMVOABPESMRCP-BBVRLYRLSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1	 
O=C(NCCO)C(C(=O)NCCO)[C@H]1CCS(=O)(=O)C1	ZINC000003681341	04/46/43/181044643	JBPRPMMLWZVNGV-QMMMGPOBSA-N	0	308.356	DA	-2.746	2	Anodyne	low	DAAALN	O=C(NCCO)C(C(=O)NCCO)[C@H]1CCS(=O)(=O)C1	 
O=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=O)(=O)C2)C1	ZINC000003681343	04/48/41/181044841	XEFICVPSYOOJMW-YUMQZZPRSA-N	0	312.438	DA	-1.175	2	Anodyne	low	DAAALN	O=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=O)(=O)C2)C1	 
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	ZINC000003793840	04/62/07/181046207	SQVRNKJHWKZAKO-PFQGKNLYSA-N	-1	309.271	DA	-3.872	0	Anodyne	ref	DAAARM	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	in-man endogenous
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	ZINC000003830891	44/86/21/303448621	RWSXRVCMGQZWBV-WDSKDSINSA-N	-1	307.328	DA	-2.206	0	Mild	ref	DAEARM	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	fda endogenous
N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	ZINC000003830892	76/68/01/372766801	RWSXRVCMGQZWBV-NTSWFWBYSA-N	-1	307.328	DA	-2.206	0	Mild	ref	DAEARM	[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	in-vitro
N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	ZINC000003830893	76/60/26/372766026	RWSXRVCMGQZWBV-RITPCOANSA-N	-1	307.328	DA	-2.206	0	Mild	ref	DAEARM	[NH3+][C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	in-vitro biogenic
N[C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	ZINC000003830894	47/99/89/303479989	RWSXRVCMGQZWBV-PHDIDXHHSA-N	-1	307.328	DA	-2.206	0	Mild	ref	DAEARM	[NH3+][C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861744	05/01/02/181050102	IERHLVCPSMICTF-XVFCMESISA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-man endogenous
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861744	05/01/00/181050100	IERHLVCPSMICTF-XVFCMESISA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-man endogenous
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861744	05/00/99/181050099	IERHLVCPSMICTF-XVFCMESISA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	in-man endogenous
Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	ZINC000003861763	05/02/08/181050208	TXWHPSZYRUHEGT-UUOKFMHZSA-N	0	301.69	DA	-1.327	0	Anodyne	ref	DAAARN	Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	in-vitro
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003869480	05/08/50/181050850	IERHLVCPSMICTF-IHBLQFBFSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-vitro metabolite
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003869480	05/08/48/181050848	IERHLVCPSMICTF-IHBLQFBFSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-vitro metabolite
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003869480	05/08/45/181050845	IERHLVCPSMICTF-IHBLQFBFSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAABRL	Nc1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	in-vitro metabolite
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003869481	95/48/05/372954805	IERHLVCPSMICTF-MLQRGLMKSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-vitro metabolite
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003869481	95/47/95/372954795	IERHLVCPSMICTF-MLQRGLMKSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-vitro metabolite
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003869481	95/47/83/372954783	IERHLVCPSMICTF-MLQRGLMKSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAABRL	Nc1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	in-vitro metabolite
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003869482	23/35/04/373233504	IERHLVCPSMICTF-UCVXFZOQSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003869482	23/34/92/373233492	IERHLVCPSMICTF-UCVXFZOQSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003869482	23/34/77/373233477	IERHLVCPSMICTF-UCVXFZOQSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAABRL	Nc1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003869483	23/38/16/373233816	IERHLVCPSMICTF-VXUIKNBNSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003869483	23/38/05/373233805	IERHLVCPSMICTF-VXUIKNBNSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAABLM	Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003869483	23/37/95/373233795	IERHLVCPSMICTF-VXUIKNBNSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAABRL	Nc1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869816	05/09/77/181050977	NCMVOABPESMRCP-HAFWLYHUSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869816	05/09/73/181050973	NCMVOABPESMRCP-HAFWLYHUSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869816	05/09/72/181050972	NCMVOABPESMRCP-HAFWLYHUSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)n1	 
Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869817	95/46/81/372954681	NCMVOABPESMRCP-VMHSAVOQSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2C[C@H](O)[C@H](CO[P@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869817	95/46/77/372954677	NCMVOABPESMRCP-VMHSAVOQSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869817	95/46/55/372954655	NCMVOABPESMRCP-VMHSAVOQSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAABRL	Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)n1	 
Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869818	05/06/16/181050616	NCMVOABPESMRCP-GKROBHDKSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O)O2)c(=O)n1	in-vivo
Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869818	05/06/13/181050613	NCMVOABPESMRCP-GKROBHDKSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAABLM	Nc1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	in-vivo
Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003869818	05/06/12/181050612	NCMVOABPESMRCP-GKROBHDKSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAABRL	Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)n1	in-vivo
O=C(NCCO)C(C(=O)NCCO)[C@@H]1CCS(=O)(=O)C1	ZINC000004064192	06/90/39/181069039	JBPRPMMLWZVNGV-MRVPVSSYSA-N	0	308.356	DA	-2.746	0	Anodyne	ref	DAAARN	O=C(NCCO)C(C(=O)NCCO)[C@@H]1CCS(=O)(=O)C1	 
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	ZINC000004096919	31/54/57/373315457	UOOOPKANIPLQPU-XVFCMESISA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	in-vivo
O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000004110812	69/50/45/373695045	HVUDWKHJTKASIX-YUMQZZPRSA-N	0	324.38	DA	-2.407	0	Anodyne	ref	DAAARN	O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N[C@H]1CCS(=O)(=O)C1	 
COCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004247370	69/53/41/373695341	RDPYRYOYKNMDHT-UHFFFAOYSA-N	0	308.342	DA	-1.521	3	Anodyne	high	DAAAHN	COCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	 
COCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004247370	69/53/34/373695334	RDPYRYOYKNMDHT-UHFFFAOYSA-N	0	308.342	DA	-1.521	0	Anodyne	ref	DAAARN	COCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C	 
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000004293691	15/13/63/278151363	SQVRNKJHWKZAKO-AFFLNRCMSA-N	-1	309.271	DA	-3.872	0	Anodyne	ref	DAABRM	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	in-vitro
CCOCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316579	09/66/96/181096696	PAGJBFBDQRDLPU-UHFFFAOYSA-N	0	322.369	DA	-1.131	3	Anodyne	high	DAAAHN	CCOCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	 
CCOCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316579	09/66/94/181096694	PAGJBFBDQRDLPU-UHFFFAOYSA-N	1	322.369	DA	-1.131	0	Anodyne	ref	DAAARO	CCOCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C	 
Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@H]23)c(=O)n1	ZINC000004521347	11/96/40/181119640	NMPZCCZXCOMSDQ-UCVXFZOQSA-N	-1	305.183	DA	-1.4	0	Anodyne	ref	DAABRM	Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]23)c(=O)n1	in-vitro biogenic
Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]32)c(=O)n1	ZINC000004521348	32/57/32/541325732	NMPZCCZXCOMSDQ-VXUIKNBNSA-N	-1	305.183	DA	-1.4	0	Anodyne	ref	DAABRM	Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)n1	in-vitro biogenic
Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@H]32)c(=O)n1	ZINC000004521349	36/85/03/373368503	NMPZCCZXCOMSDQ-MLQRGLMKSA-N	-1	305.183	DA	-1.4	0	Anodyne	ref	DAABRM	Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)n1	in-vitro biogenic
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004521725	11/98/07/181119807	IFBHRQDFSNCLOZ-KQSJRHEJSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABBRN	O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	in-vitro
COCCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004810186	32/14/16/409321416	GWOGRVGEURYSPA-UHFFFAOYSA-N	0	322.369	DA	-1.51	3	Anodyne	high	DAAAHN	COCCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	 
COCCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004810186	32/14/10/409321410	GWOGRVGEURYSPA-UHFFFAOYSA-N	1	322.369	DA	-1.51	0	Anodyne	ref	DAAARO	COCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C	 
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O	ZINC000006161088	31/72/81/181317281	DAUCXVQQMYXRQD-UHFFFAOYSA-N	0	307.314	DA	-2.682	3	Anodyne	high	DAAAHN	Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O	 
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O	ZINC000006161088	31/72/79/181317279	DAUCXVQQMYXRQD-UHFFFAOYSA-N	1	307.314	DA	-2.682	0	Anodyne	ref	DAAARO	Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH2+]CC1)n2CC(N)=O	 
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	ZINC000008613159	26/95/33/373269533	IERHLVCPSMICTF-PXBUCIJWSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]2O)c(=O)n1	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	ZINC000008613159	26/95/22/373269522	IERHLVCPSMICTF-PXBUCIJWSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]2O)c(=O)n1	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	ZINC000008613159	26/95/06/373269506	IERHLVCPSMICTF-PXBUCIJWSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)n1	in-vitro
O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000012358765	65/90/08/373659008	KUWPCJHYPSUOFW-ZIQFBCGOSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABBRN	O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	 
O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000012363431	63/68/97/190636897	HVUDWKHJTKASIX-OCAPTIKFSA-N	0	324.38	DA	-2.407	0	Anodyne	ref	DAAARN	O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1	 
Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000012503923	77/76/07/372777607	NCMVOABPESMRCP-JKMUOGBPSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000012503923	77/75/99/372777599	NCMVOABPESMRCP-JKMUOGBPSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	 
Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000012503923	77/75/89/372777589	NCMVOABPESMRCP-JKMUOGBPSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1	 
Nc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)(O)O[C@@H]32)c(=O)n1	ZINC000012958997	50/22/42/303502242	NMPZCCZXCOMSDQ-YDKYIBAVSA-N	-1	305.183	DA	-1.4	0	Anodyne	ref	DAAARM	Nc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)n1	in-vitro biogenic
O=S1(=O)CC[C@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1	ZINC000013475524	77/88/64/372778864	XEFICVPSYOOJMW-OCAPTIKFSA-N	0	312.438	DA	-1.175	0	Anodyne	ref	DAAARN	O=S1(=O)CC[C@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1	 
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	ZINC000016546001	04/93/45/182049345	IERHLVCPSMICTF-YDKYIBAVSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	ZINC000016546001	04/93/44/182049344	IERHLVCPSMICTF-YDKYIBAVSA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	ZINC000016546001	04/93/43/182049343	IERHLVCPSMICTF-YDKYIBAVSA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1	 
Nc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[P@@](=O)(O)O[C@H]32)c(=O)n1	ZINC000017046973	07/05/16/182070516	NMPZCCZXCOMSDQ-PXBUCIJWSA-N	-1	305.183	DA	-1.4	0	Anodyne	ref	DAAARM	Nc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[P@@](=O)([O-])O[C@H]32)c(=O)n1	in-vitro biogenic
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1	ZINC000019364835	76/80/19/304768019	IHPYMWDTONKSCO-UHFFFAOYSA-N	-1	302.374	DA	-1.62	2	Anodyne	low	DAAALM	O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	in-vitro
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1	ZINC000019364835	76/80/15/304768015	IHPYMWDTONKSCO-UHFFFAOYSA-N	-2	302.374	DA	-1.62	0	Anodyne	ref	DAAARL	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	in-vitro
C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZINC000019366539	78/19/96/372781996	XNCSCQSQSGDGES-SSDOTTSWSA-N	-4	306.271	DA	-1.683	3	Anodyne	high	DAAAHL	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	 
C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZINC000019366539	78/19/82/372781982	XNCSCQSQSGDGES-SSDOTTSWSA-N	-3	306.271	DA	-1.683	1	Anodyne	mid	DAAAML	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	 
C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZINC000019366539	78/19/56/372781956	XNCSCQSQSGDGES-SSDOTTSWSA-N	-3	306.271	DA	-1.683	0	Anodyne	ref	DAAARL	C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	 
C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZINC000019367477	78/14/35/372781435	XNCSCQSQSGDGES-ZETCQYMHSA-N	-4	306.271	DA	-1.683	3	Anodyne	high	DAAAHL	C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	 
C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZINC000019367477	78/14/30/372781430	XNCSCQSQSGDGES-ZETCQYMHSA-N	-3	306.271	DA	-1.683	1	Anodyne	mid	DAAAML	C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	 
C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZINC000019367477	78/14/02/372781402	XNCSCQSQSGDGES-ZETCQYMHSA-N	-3	306.271	DA	-1.683	0	Anodyne	ref	DAAARL	C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	 
O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1	ZINC000019594730	13/30/80/182133080	QZTMPPUJIVQNKS-UHFFFAOYSA-N	-2	316.401	DA	-1.23	3	Anodyne	high	DAAAHL	O=S(=O)([O-])CCN1CCCN(CCS(=O)(=O)[O-])CC1	in-vitro
O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1	ZINC000019594730	13/30/78/182133078	QZTMPPUJIVQNKS-UHFFFAOYSA-N	-1	316.401	DA	-1.23	1	Anodyne	mid	DAAAMM	O=S(=O)([O-])CCN1CCC[N@@H+](CCS(=O)(=O)[O-])CC1	in-vitro
O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1	ZINC000019594730	13/30/77/182133077	QZTMPPUJIVQNKS-UHFFFAOYSA-N	-1	316.401	DA	-1.23	0	Anodyne	ref	DAAARM	O=S(=O)([O-])CCN1CCC[N@H+](CCS(=O)(=O)[O-])CC1	in-vitro
COC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1	ZINC000019798196	15/07/01/182150701	WWPJZQXMXWQYFR-UHFFFAOYSA-N	0	309.286	DA	-1.149	0	Anodyne	ref	DAAARN	COC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1	 
COC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1	ZINC000019798199	15/11/98/182151198	XPSOUMRLTPTVAN-UHFFFAOYSA-N	1	322.329	DA	-1.233	1	Anodyne	mid	DAAAMO	COC(=O)c1nnn(-c2nonc2N)c1CN1CC[NH+](C)CC1	 
COC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1	ZINC000019798199	15/11/95/182151195	XPSOUMRLTPTVAN-UHFFFAOYSA-N	0	322.329	DA	-1.233	0	Anodyne	ref	DAAARN	COC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1	 
Cn1c(=O)[nH]c2ccc(S(=O)(=O)NCC(=O)O)cc2c1=O	ZINC000040546444	09/98/37/183099837	SDMDBBALRIQPII-UHFFFAOYSA-N	-1	313.291	DA	-1.41	0	Anodyne	ref	DAAARM	Cn1c(=O)[nH]c2ccc(S(=O)(=O)NCC(=O)[O-])cc2c1=O