COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	ZINC000000002094	67/97/12/395679712	PJSFRIWCGOHTNF-UHFFFAOYSA-N	0	310.335	DC	0.877	2	Anodyne	low	DCAALN	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	world
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	ZINC000000002094	67/97/11/395679711	PJSFRIWCGOHTNF-UHFFFAOYSA-N	-1	310.335	DC	0.877	0	Anodyne	ref	DCAARM	COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC	world
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	ZINC000000002176	66/83/43/180668343	BLJRIMJGRPQVNF-JTQLQIEISA-N	1	316.427	DC	0.502	0	Anodyne	ref	DCAARO	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	fda
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000000004009	82/03/16/304820316	RFHAOTPXVQNOHP-UHFFFAOYSA-N	0	306.276	DC	0.736	0	Anodyne	ref	DCAARN	OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	fda
CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1	ZINC000000403609	68/03/09/395680309	BLJRIMJGRPQVNF-SNVBAGLBSA-N	1	316.427	DC	0.502	0	Anodyne	ref	DCAARO	CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1	fda
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1	ZINC000000896918	28/69/04/295286904	GJQPMPFPNINLKP-UHFFFAOYSA-N	0	305.164	DC	0.288	0	Anodyne	ref	DCAARN	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1	fda
CCN[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530619	42/36/45/276423645	IAVUPMFITXYVAF-SVRRBLITSA-N	1	324.449	DC	0.612	1	Anodyne	mid	DCAAMO	CC[NH2+][C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	 
CCN[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530619	42/36/41/276423641	IAVUPMFITXYVAF-SVRRBLITSA-N	0	324.449	DC	0.612	0	Anodyne	ref	DCAARN	CCN[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	 
CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530620	50/84/87/279508487	IAVUPMFITXYVAF-HTRCEHHLSA-N	1	324.449	DC	0.612	1	Anodyne	mid	DCAAMO	CC[NH2+][C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	in-vitro
CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530620	50/84/83/279508483	IAVUPMFITXYVAF-HTRCEHHLSA-N	0	324.449	DC	0.612	0	Anodyne	ref	DCAARN	CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	in-vitro
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530621	12/61/65/415126165	IAVUPMFITXYVAF-XPUUQOCRSA-N	1	324.449	DC	0.612	1	Anodyne	mid	DCAAMO	CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	fda
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530621	12/61/48/415126148	IAVUPMFITXYVAF-XPUUQOCRSA-N	0	324.449	DC	0.612	0	Anodyne	ref	DCAARN	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	fda
CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530622	50/83/98/279508398	IAVUPMFITXYVAF-POYBYMJQSA-N	1	324.449	DC	0.612	1	Anodyne	mid	DCAAMO	CC[NH2+][C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	 
CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000001530622	50/83/94/279508394	IAVUPMFITXYVAF-POYBYMJQSA-N	0	324.449	DC	0.612	0	Anodyne	ref	DCAARN	CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	 
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O	ZINC000001530635	87/16/63/180871663	GGXKWVWZWMLJEH-UHFFFAOYSA-N	0	321.337	DC	0.541	0	Anodyne	ref	DCAARN	CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O	fda
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000001532730	87/12/68/180871268	VGGGPCQERPFHOB-MCIONIFRSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAAHM	CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-]	in-man
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000001532730	87/12/64/180871264	VGGGPCQERPFHOB-MCIONIFRSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAARN	CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	in-man
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1C(=O)O	ZINC000001532953	87/11/96/180871196	SCMSYZJDIQPSDI-QJPTWQEYSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCABRM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1C(=O)[O-]	in-vitro
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/81/395680981	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	3	Anodyne	high	DCAAHL	CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/80/395680980	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	3	Anodyne	high	DCAAHL	CCCCC[N@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/79/395680979	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	2	Anodyne	low	DCAALL	CCCCC[NH+](C)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/78/395680978	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	2	Anodyne	low	DCAALL	CCCCC[NH+](C)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/77/395680977	MPBVHIBUJCELCL-UHFFFAOYSA-N	-1	319.231	DC	0.5	2	Anodyne	low	DCAALM	CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/76/395680976	MPBVHIBUJCELCL-UHFFFAOYSA-N	-1	319.231	DC	0.5	2	Anodyne	low	DCAALM	CCCCC[N@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	fda
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000001542895	68/08/87/395680887	VGGGPCQERPFHOB-RDBSUJKOSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAAHM	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-]	investigational
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000001542895	68/08/85/395680885	VGGGPCQERPFHOB-RDBSUJKOSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAARN	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	investigational
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12	ZINC000001566610	68/09/14/395680914	ZFRBZRZEKIOGQI-UHFFFAOYSA-N	-2	319.316	DC	0.621	0	Anodyne	ref	DCAARL	Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2cccc(O)c12	 
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C	ZINC000001782155	89/56/83/180895683	LVWZTYCIRDMTEY-UHFFFAOYSA-N	-1	311.363	DC	0.766	0	Anodyne	ref	DCAARM	Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C	world
CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O	ZINC000002047684	12/46/75/415124675	AGSOOCUNMTYPSE-ZETCQYMHSA-N	-2	322.254	DC	0.44	1	Anodyne	mid	DCAAML	CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-]	aggregator in-vivo
CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O	ZINC000002047684	12/46/70/415124670	AGSOOCUNMTYPSE-ZETCQYMHSA-N	-1	322.254	DC	0.44	1	Anodyne	mid	DCAAMM	CC(C)(C)c1onc(OC[P@](=O)([O-])O)c1C[C@H]([NH3+])C(=O)[O-]	aggregator in-vivo
CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O	ZINC000002047684	12/46/51/415124651	AGSOOCUNMTYPSE-ZETCQYMHSA-N	-1	322.254	DC	0.44	0	Anodyne	ref	DCAARM	CC(C)(C)c1onc(OC[P@@](=O)([O-])O)c1C[C@H]([NH3+])C(=O)[O-]	aggregator in-vivo
Cc1c(CNCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C	ZINC000002383323	68/16/20/395681620	FTIZIWHMMAXWNW-UHFFFAOYSA-N	-1	311.363	DC	0.419	0	Anodyne	ref	DCAARM	Cc1c(CNCS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C	 
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000002545165	68/15/84/395681584	VGGGPCQERPFHOB-HZSPNIEDSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAAHM	CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-]	in-vitro
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000002545165	68/15/83/395681583	VGGGPCQERPFHOB-HZSPNIEDSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAARN	CC(C)C[C@H](NC(=O)[C@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	in-vitro
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	ZINC000003913936	05/81/33/181058133	SCMSYZJDIQPSDI-SRVKXCTJSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCAARM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-]	aggregator in-vitro
CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O	ZINC000004475051	13/15/32/415131532	AGSOOCUNMTYPSE-SSDOTTSWSA-N	-2	322.254	DC	0.44	1	Anodyne	mid	DCAAML	CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@@H]([NH3+])C(=O)[O-]	aggregator in-vitro
CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O	ZINC000004475051	13/15/25/415131525	AGSOOCUNMTYPSE-SSDOTTSWSA-N	-1	322.254	DC	0.44	1	Anodyne	mid	DCAAMM	CC(C)(C)c1onc(OC[P@](=O)([O-])O)c1C[C@@H]([NH3+])C(=O)[O-]	aggregator in-vitro
CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O	ZINC000004475051	13/15/07/415131507	AGSOOCUNMTYPSE-SSDOTTSWSA-N	-2	322.254	DC	0.44	0	Anodyne	ref	DCAARL	CC(C)(C)c1onc(OC[P@@](=O)([O-])O)c1C[C@@H]([NH3+])C(=O)[O-]	aggregator in-vitro
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@H]1C(=O)O	ZINC000005441068	24/36/00/181243600	SCMSYZJDIQPSDI-SDDRHHMPSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCABRM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@H]1C(=O)[O-]	in-vitro
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O	ZINC000005998954	30/41/57/181304157	WNGSUWLDMZFYNZ-UHFFFAOYSA-N	0	311.338	DC	0.829	3	Anodyne	high	DCAAHN	COc1cc(C(=O)OCCCCNC(N)=[NH2+])cc(OC)c1[O-]	biogenic in-vivo
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O	ZINC000005998954	30/41/55/181304155	WNGSUWLDMZFYNZ-UHFFFAOYSA-N	1	311.338	DC	0.829	0	Anodyne	ref	DCAARO	COc1cc(C(=O)OCCCCNC(N)=[NH2+])cc(OC)c1O	biogenic in-vivo
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000007996813	18/72/37/279187237	VGGGPCQERPFHOB-IHRRRGAJSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAAHM	CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	in-vitro
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000007996813	18/72/35/279187235	VGGGPCQERPFHOB-IHRRRGAJSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAARN	CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	in-vitro
CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000011592555	68/66/33/395686633	VGGGPCQERPFHOB-BFHYXJOUSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAEHM	CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	 
CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000011592555	68/66/32/395686632	VGGGPCQERPFHOB-BFHYXJOUSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAERN	CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	 
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000011592556	18/85/34/279188534	VGGGPCQERPFHOB-MELADBBJSA-N	-1	308.378	DC	0.533	3	Anodyne	high	DCAAHM	CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	in-vitro
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000011592556	18/85/25/279188525	VGGGPCQERPFHOB-MELADBBJSA-N	0	308.378	DC	0.533	0	Anodyne	ref	DCAARN	CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	in-vitro
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	ZINC000013233295	68/85/51/395688551	ZZORFUFYDOWNEF-UHFFFAOYSA-N	0	310.335	DC	0.877	1	Anodyne	mid	DCAAMN	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	world
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	ZINC000013233295	68/85/50/395688550	ZZORFUFYDOWNEF-UHFFFAOYSA-N	-1	310.335	DC	0.877	0	Anodyne	ref	DCAARM	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	world
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)O	ZINC000013507150	85/69/40/181856940	SCMSYZJDIQPSDI-TUAOUCFPSA-N	-1	314.382	DC	0.532	0	Anodyne	ref	DCABRM	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-]	in-vitro
Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000013555902	68/86/45/395688645	UADMBZFZZOBWBB-UHFFFAOYSA-N	0	320.374	DC	0.603	0	Mild	ref	DCEARN	Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	in-man
O=C1O[C@@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000019203852	10/71/63/182107163	YVQVOQKFMFRVGR-NGPAHMQLSA-N	1	324.293	DC	0.675	2	Mild	low	DCEALO	O=C1O[C@@H](C[NH+]2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	world
O=C1O[C@@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000019203852	10/71/62/182107162	YVQVOQKFMFRVGR-NGPAHMQLSA-N	0	324.293	DC	0.675	0	Mild	ref	DCEARN	O=C1O[C@@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	world
O=C1O[C@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000019203855	10/72/28/182107228	YVQVOQKFMFRVGR-LLUUXILJSA-N	1	324.293	DC	0.675	2	Mild	low	DCEALO	O=C1O[C@H](C[NH+]2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	world
O=C1O[C@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000019203855	10/72/26/182107226	YVQVOQKFMFRVGR-LLUUXILJSA-N	0	324.293	DC	0.675	0	Mild	ref	DCEARN	O=C1O[C@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	world
Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1	ZINC000019291861	11/31/67/182113167	DGGCIZWVIVXHFR-UHFFFAOYSA-N	1	308.378	DC	0.762	2	Clean	low	DCCALO	Oc1cc(C[NH+]2CCOCC2)c(O)cc1CN1CCOCC1	 
Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1	ZINC000019291861	11/31/63/182113163	DGGCIZWVIVXHFR-UHFFFAOYSA-N	2	308.378	DC	0.762	2	Clean	low	DCCALP	Oc1cc(C[NH+]2CCOCC2)c(O)cc1C[NH+]1CCOCC1	 
Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1	ZINC000019291861	11/31/62/182113162	DGGCIZWVIVXHFR-UHFFFAOYSA-N	0	308.378	DC	0.762	0	Clean	ref	DCCARN	Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1	 
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000019594549	13/31/16/182133116	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	-1	320.324	DC	0.663	3	Anodyne	high	DCAAHM	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	world
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000019594549	13/31/13/182133113	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	0	320.324	DC	0.663	0	Anodyne	ref	DCAARN	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	world
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	ZINC000100037020	76/20/73/395762073	STECJAGHUSJQJN-FWXGHANASA-N	1	303.358	DC	0.918	1	Anodyne	mid	DCAAMO	C[N@H+]1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	fda metabolite
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	ZINC000100037020	76/20/71/395762071	STECJAGHUSJQJN-FWXGHANASA-N	1	303.358	DC	0.918	1	Anodyne	mid	DCAAMO	C[N@@H+]1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	fda metabolite
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	ZINC000100037020	76/20/69/395762069	STECJAGHUSJQJN-FWXGHANASA-N	0	303.358	DC	0.918	0	Anodyne	ref	DCAARN	CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	fda metabolite
CC(C)N1N/C(=C2\C=c3cc(O)ccc3=N2)c2c(N)ncnc21	ZINC000110786306	80/14/33/395801433	MTICIDWIKCANDD-WYMLVPIESA-N	0	308.345	DC	0.28	3	Anodyne	high	DCAAHN	CC(C)N1NC(=C2C=c3cc(O)ccc3=N2)c2c(N)ncnc21	in-vitro
CC(C)N1N/C(=C2\C=c3cc(O)ccc3=N2)c2c(N)ncnc21	ZINC000110786306	80/14/25/395801425	MTICIDWIKCANDD-WYMLVPIESA-N	2	308.345	DC	0.28	0	Anodyne	ref	DCAARP	CC(C)N1NC(=C2C=c3cc(O)ccc3=[NH+]2)c2c(N)nc[nH+]c21	in-vitro
C[N@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	ZINC000242495923	33/05/31/416330531	GSYQNAMOFFWAPF-MIJZHBPMSA-N	0	319.357	DC	0.931	0	Bother	ref	DCBARN	C[N@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	 
C[N@@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	ZINC000242495924	33/05/78/416330578	GSYQNAMOFFWAPF-SXWCTKSRSA-N	0	319.357	DC	0.931	0	Bother	ref	DCBARN	C[N@@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21