CCC[S@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000000000017	43/85/81/361438581	VXTGHWHFYNYFFV-LJQANCHMSA-N	0	281.337	CD	1.681	1	Anodyne	mid	CDAAMN	CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1	world
CCC[S@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000000000017	43/85/65/361438565	VXTGHWHFYNYFFV-LJQANCHMSA-N	0	281.337	CD	1.681	0	Anodyne	ref	CDAARN	CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	world
CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2	ZINC000000000128	50/25/28/169502528	LWAFSWPYPHEXKX-LLVKDONJSA-N	1	292.379	CD	1.699	0	Anodyne	ref	CDAARO	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2	fda
CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1	ZINC000000000133	79/15/25/289791525	WEQAYVWKMWHEJO-NSHDSACASA-N	0	273.741	CD	1.616	0	Anodyne	ref	CDAARN	CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1	world
CSC[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000000000540	87/94/74/355879474	SRQKTCXJCCHINN-TYXSZMRMSA-N	0	285.281	CD	1.706	0	Mild	ref	CDEARN	CSC[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	in-man
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC	ZINC000000000811	50/25/58/169502558	XWVOEFLBOSSYGM-UHFFFAOYSA-N	0	281.308	CD	1.185	0	Anodyne	ref	CDAARN	COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC	in-man biogenic
COc1cc(C(=O)N[C@@H]2CCCNC2)cc(OC)c1OC	ZINC000000000817	87/93/45/355879345	YSIITVVESCNIPR-LLVKDONJSA-N	1	294.351	CD	1.194	0	Anodyne	ref	CDAARO	COc1cc(C(=O)N[C@@H]2CCC[NH2+]C2)cc(OC)c1OC	investigational
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	ZINC000000001441	87/98/55/355879855	FVNFBBAOMBJTST-UHFFFAOYSA-N	0	260.337	CD	1.803	3	Anodyne	high	CDAAHN	O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	world
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	ZINC000000001441	87/98/49/355879849	FVNFBBAOMBJTST-UHFFFAOYSA-N	1	260.337	CD	1.803	0	Anodyne	ref	CDAARO	O=C1NCC2(CC[NH+](CCc3ccccc3)CC2)O1	world
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	ZINC000000001875	69/63/94/288696394	KYGZCKSPAKDVKC-UHFFFAOYSA-N	-1	261.233	CD	1.448	0	Anodyne	ref	CDAARM	CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	investigational biogenic
CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	ZINC000000004166	50/43/13/169504313	ZBMZVLHSJCTVON-GFCCVEGCSA-N	1	272.37	CD	1.09	0	Anodyne	ref	CDAARO	CC(C)[NH2+]C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	fda
Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1	ZINC000000004400	87/97/60/355879760	MCGSCOLBFJQGHM-WCBMZHEXSA-N	0	286.339	CD	1.092	0	Anodyne	ref	CDAARN	Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1	world
C[C@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	ZINC000000004689	93/53/66/377935366	WHXMKTBCFHIYNQ-VIFPVBQESA-N	0	280.291	CD	1.362	0	Mild	ref	CDEARN	C[C@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	investigational
CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12	ZINC000000005298	87/96/14/355879614	ULSDMUVEXKOYBU-CYBMUJFWSA-N	1	287.363	CD	1.923	0	Anodyne	ref	CDAARO	C[NH+](C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12	world
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12	ZINC000000005895	87/93/80/355879380	ULFRLSNUDGIQQP-UHFFFAOYSA-N	1	269.352	CD	1.912	0	Anodyne	ref	CDAARO	C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12	fda
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1	ZINC000000006486	87/94/03/355879403	NGOGFTYYXHNFQH-UHFFFAOYSA-N	0	291.376	CD	1.219	3	Anodyne	high	CDAAHN	O=S(=O)(c1cccc2cnccc12)N1CCCNCC1	world
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1	ZINC000000006486	87/94/00/355879400	NGOGFTYYXHNFQH-UHFFFAOYSA-N	1	291.376	CD	1.219	0	Anodyne	ref	CDAARO	O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1	world
O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O	ZINC000000007670	87/97/44/355879744	OUQVKRKGTAUJQA-UHFFFAOYSA-N	-1	280.667	CD	1.408	1	Anodyne	mid	CDAAMM	O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O	in-vivo
O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O	ZINC000000007670	87/97/34/355879734	OUQVKRKGTAUJQA-UHFFFAOYSA-N	-2	280.667	CD	1.408	0	Anodyne	ref	CDAARL	O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1[O-]	in-vivo
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	ZINC000000014360	87/95/23/355879523	KQKPFRSPSRPDEB-UHFFFAOYSA-N	1	295.408	CD	1.321	0	Anodyne	ref	CDAARO	CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	fda
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12	ZINC000000015515	87/96/09/355879609	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	1	287.363	CD	1.923	0	Anodyne	ref	CDAARO	C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12	fda
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31CCN(C)C2	ZINC000000018473	87/97/92/355879792	ASUTZQLVASHGKV-MRRJBJDNSA-N	0	287.359	CD	1.85	3	Anodyne	high	CDAAHN	COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31CCN(C)C2	 
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31CCN(C)C2	ZINC000000018473	87/97/86/355879786	ASUTZQLVASHGKV-MRRJBJDNSA-N	1	287.359	CD	1.85	1	Anodyne	mid	CDAAMO	COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31CC[N@H+](C)C2	 
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31CCN(C)C2	ZINC000000018473	87/97/75/355879775	ASUTZQLVASHGKV-MRRJBJDNSA-N	1	287.359	CD	1.85	0	Anodyne	ref	CDAARO	COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31CC[N@@H+](C)C2	 
COc1ccc(Cc2cnc(N)nc2N)cc1OC	ZINC000000024946	87/93/55/355879355	LDBTVAXGKYIFHO-UHFFFAOYSA-N	1	260.297	CD	1.249	1	Anodyne	mid	CDAAMO	COc1ccc(Cc2c[nH+]c(N)nc2N)cc1OC	in-man
COc1ccc(Cc2cnc(N)nc2N)cc1OC	ZINC000000024946	87/93/52/355879352	LDBTVAXGKYIFHO-UHFFFAOYSA-N	0	260.297	CD	1.249	0	Anodyne	ref	CDAARN	COc1ccc(Cc2cnc(N)nc2N)cc1OC	in-man
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	ZINC000000049140	88/10/58/355881058	XOXHILFPRYWFOD-UHFFFAOYSA-N	0	284.728	CD	1.513	2	Anodyne	low	CDAALN	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	in-man
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	ZINC000000049140	88/10/56/355881056	XOXHILFPRYWFOD-UHFFFAOYSA-N	-1	284.728	CD	1.513	0	Anodyne	ref	CDAARM	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1	in-man
CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1	ZINC000000054577	08/69/90/278086990	JEFVYQYZCAVNTP-ZDUSSCGKSA-N	-1	277.349	CD	1.862	3	Anodyne	high	CDAAHM	CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2ccccc2)S1	in-vitro
CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1	ZINC000000054577	08/69/88/278086988	JEFVYQYZCAVNTP-ZDUSSCGKSA-N	0	277.349	CD	1.862	0	Anodyne	ref	CDAARN	CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1	in-vitro
CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)S1	ZINC000000054578	08/65/09/278086509	JEFVYQYZCAVNTP-CYBMUJFWSA-N	-1	277.349	CD	1.862	3	Anodyne	high	CDAAHM	CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2ccccc2)S1	in-vitro
CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)S1	ZINC000000054578	08/65/05/278086505	JEFVYQYZCAVNTP-CYBMUJFWSA-N	0	277.349	CD	1.862	0	Anodyne	ref	CDAARN	CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)S1	in-vitro
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	ZINC000000056658	88/22/84/355882284	YZMCKZRAOLZXAZ-UHFFFAOYSA-N	0	278.337	CD	1.476	2	Anodyne	low	CDAALN	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	in-man
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	ZINC000000056658	88/22/81/355882281	YZMCKZRAOLZXAZ-UHFFFAOYSA-N	-1	278.337	CD	1.476	0	Anodyne	ref	CDAARM	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	in-man
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	ZINC000000057493	88/21/41/355882141	VACCAVUAMIDAGB-UHFFFAOYSA-N	0	270.339	CD	1.23	2	Anodyne	low	CDAALN	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	world
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	ZINC000000057493	88/21/40/355882140	VACCAVUAMIDAGB-UHFFFAOYSA-N	-1	270.339	CD	1.23	0	Anodyne	ref	CDAARM	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	world
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	ZINC000000057494	88/20/84/355882084	ASWVTGNCAZCNNR-UHFFFAOYSA-N	0	278.337	CD	1.476	1	Anodyne	mid	CDAAMN	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	world
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	ZINC000000057494	88/20/81/355882081	ASWVTGNCAZCNNR-UHFFFAOYSA-N	-1	278.337	CD	1.476	0	Anodyne	ref	CDAARM	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	world
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	ZINC000000057501	88/21/74/355882174	QPPBRPIAZZHUNT-UHFFFAOYSA-N	0	264.31	CD	1.168	1	Anodyne	mid	CDAAMN	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	world
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	ZINC000000057501	88/21/73/355882173	QPPBRPIAZZHUNT-UHFFFAOYSA-N	-1	264.31	CD	1.168	0	Anodyne	ref	CDAARM	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	world
O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1	ZINC000000075032	17/72/07/560177207	DAVIKTBRCQWOGT-GIJQJNRQSA-N	0	293.282	CD	1.952	0	Reactive	ref	CDGARN	O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1	in-vitro
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	ZINC000000089763	36/36/56/301363656	JLKIGFTWXXRPMT-UHFFFAOYSA-N	0	253.283	CD	1.366	2	Anodyne	low	CDAALN	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	fda
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	ZINC000000089763	36/36/49/301363649	JLKIGFTWXXRPMT-UHFFFAOYSA-N	-1	253.283	CD	1.366	0	Anodyne	ref	CDAARM	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	fda
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2	ZINC000000119978	54/29/54/169542954	PFTAWBLQPZVEMU-ZFWWWQNUSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2	in-man endogenous
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	ZINC000000119983	88/91/32/355889132	PFTAWBLQPZVEMU-DZGCQCFKSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	world endogenous
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	ZINC000000119985	88/91/96/355889196	PFTAWBLQPZVEMU-HIFRSBDPSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	in-man endogenous
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	ZINC000000119988	45/10/32/280451032	PFTAWBLQPZVEMU-UKRRQHHQSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	investigational metabolite
CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=S	ZINC000000171152	89/39/21/355893921	TXUWMXQFNYDOEZ-LLVKDONJSA-N	0	259.334	CD	1.425	0	Anodyne	ref	CDAARN	CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=S	in-vitro
CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=S	ZINC000000171154	89/37/77/355893777	TXUWMXQFNYDOEZ-NSHDSACASA-N	0	259.334	CD	1.425	0	Anodyne	ref	CDAARN	CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=S	in-vitro
O=C(O)CCC(=O)Nc1ccc(Br)cn1	ZINC000000187925	89/43/43/355894343	XFYYQDHEDOXWGA-UHFFFAOYSA-N	-1	273.086	CD	1.647	0	Anodyne	ref	CDAARM	O=C([O-])CCC(=O)Nc1ccc(Br)cn1	in-vivo
COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1	ZINC000000244844	86/79/16/277867916	IXYLVJHFJKDHRM-NSCUHMNNSA-N	0	272.26	CD	1.001	1	Clean	mid	CDCAMN	COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1	 
COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1	ZINC000000244844	86/79/15/277867915	IXYLVJHFJKDHRM-NSCUHMNNSA-N	-1	272.26	CD	1.001	0	Clean	ref	CDCARM	COc1ccc(/C=C/C=C2C(=O)[N-]C(=O)NC2=O)cc1	 
Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	ZINC000000359035	90/58/69/355905869	BYWZPUPRVIECEC-UHFFFAOYSA-N	0	276.361	CD	1.79	0	Anodyne	ref	CDAARN	Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	in-vitro
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CCN(C)C2	ZINC000000487871	27/84/89/295278489	ASUTZQLVASHGKV-SUYBPPKGSA-N	0	287.359	CD	1.85	3	Anodyne	high	CDAAHN	COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CCN(C)C2	in-vitro
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CCN(C)C2	ZINC000000487871	27/84/87/295278487	ASUTZQLVASHGKV-SUYBPPKGSA-N	1	287.359	CD	1.85	1	Anodyne	mid	CDAAMO	COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CC[N@H+](C)C2	in-vitro
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CCN(C)C2	ZINC000000487871	27/84/82/295278482	ASUTZQLVASHGKV-SUYBPPKGSA-N	1	287.359	CD	1.85	0	Anodyne	ref	CDAARO	COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CC[N@@H+](C)C2	in-vitro
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	ZINC000000491073	91/44/27/355914427	ASUTZQLVASHGKV-JDFRZJQESA-N	0	287.359	CD	1.85	3	Anodyne	high	CDAAHN	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	fda biogenic
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	ZINC000000491073	91/44/25/355914425	ASUTZQLVASHGKV-JDFRZJQESA-N	1	287.359	CD	1.85	1	Anodyne	mid	CDAAMO	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](C)C2	fda biogenic
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	ZINC000000491073	91/44/24/355914424	ASUTZQLVASHGKV-JDFRZJQESA-N	1	287.359	CD	1.85	0	Anodyne	ref	CDAARO	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2	fda biogenic
CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2	ZINC000000896463	68/24/12/169682412	LWAFSWPYPHEXKX-NSHDSACASA-N	1	292.379	CD	1.699	0	Anodyne	ref	CDAARO	CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCC(=O)N2	fda
CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(Cl)cc1	ZINC000000896468	79/14/79/289791479	WEQAYVWKMWHEJO-LLVKDONJSA-N	0	273.741	CD	1.616	0	Anodyne	ref	CDAARN	CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(Cl)cc1	world
CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	ZINC000000896819	68/23/09/169682309	ZBMZVLHSJCTVON-LBPRGKRZSA-N	1	272.37	CD	1.09	0	Anodyne	ref	CDAARO	CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	fda
O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1	ZINC000001482080	24/90/89/304249089	XPDVQPODLRGWPL-UHFFFAOYSA-N	-1	270.093	CD	1.683	0	Anodyne	ref	CDAARM	O=C([O-])c1ccc(S(=O)(=O)N(Cl)Cl)cc1	in-man
CCCN/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000001530599	93/87/34/355938734	RKWGIWYCVPQPMF-UHFFFAOYSA-N	0	276.745	CD	1.942	2	Mild	low	CDEALN	CCCNC(O)=NS(=O)(=O)c1ccc(Cl)cc1	fda
CCCN/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000001530599	93/87/31/355938731	RKWGIWYCVPQPMF-UHFFFAOYSA-N	-1	276.745	CD	1.942	1	Mild	mid	CDEAMM	CCCNC([O-])=NS(=O)(=O)c1ccc(Cl)cc1	fda
CCCN/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000001530599	93/87/29/355938729	RKWGIWYCVPQPMF-UHFFFAOYSA-N	-1	276.745	CD	1.942	1	Mild	mid	CDEAMM	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	fda
CCCN/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000001530599	93/87/24/355938724	RKWGIWYCVPQPMF-UHFFFAOYSA-N	-1	276.745	CD	1.942	0	Mild	ref	CDEARM	CCCNC(=O)N=S(=O)([O-])c1ccc(Cl)cc1	fda
CCCCN/C(O)=N/S(=O)(=O)c1ccc(C)cc1	ZINC000001530703	93/87/62/355938762	JLRGJRBPOGGCBT-UHFFFAOYSA-N	0	270.354	CD	1.987	2	Mild	low	CDEALN	CCCCNC(O)=NS(=O)(=O)c1ccc(C)cc1	fda
CCCCN/C(O)=N/S(=O)(=O)c1ccc(C)cc1	ZINC000001530703	93/87/61/355938761	JLRGJRBPOGGCBT-UHFFFAOYSA-N	-1	270.354	CD	1.987	1	Mild	mid	CDEAMM	CCCCNC([O-])=NS(=O)(=O)c1ccc(C)cc1	fda
CCCCN/C(O)=N/S(=O)(=O)c1ccc(C)cc1	ZINC000001530703	93/87/59/355938759	JLRGJRBPOGGCBT-UHFFFAOYSA-N	-1	270.354	CD	1.987	1	Mild	mid	CDEAMM	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	fda
CCCCN/C(O)=N/S(=O)(=O)c1ccc(C)cc1	ZINC000001530703	93/87/56/355938756	JLRGJRBPOGGCBT-UHFFFAOYSA-N	-1	270.354	CD	1.987	0	Mild	ref	CDEARM	CCCCNC(=O)N=S(=O)([O-])c1ccc(C)cc1	fda
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1	ZINC000001530717	71/19/23/169711923	IUBSYMUCCVWXPE-AWEZNQCLSA-N	1	267.369	CD	1.613	0	Anodyne	ref	CDAARO	COCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	fda
COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	ZINC000001530718	93/87/72/355938772	IUBSYMUCCVWXPE-CQSZACIVSA-N	1	267.369	CD	1.613	0	Anodyne	ref	CDAARO	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	fda
CN(C)CCOC(=O)COc1ccc(Cl)cc1	ZINC000001531029	93/89/07/355938907	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	0	257.717	CD	1.824	3	Anodyne	high	CDAAHN	CN(C)CCOC(=O)COc1ccc(Cl)cc1	world
CN(C)CCOC(=O)COc1ccc(Cl)cc1	ZINC000001531029	93/89/01/355938901	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	1	257.717	CD	1.824	0	Anodyne	ref	CDAARO	C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1	world
CCCCCCNC(=O)n1cc(F)c(O)nc1=O	ZINC000001542916	93/90/45/355939045	AOCCBINRVIKJHY-UHFFFAOYSA-N	0	257.265	CD	1.226	1	Anodyne	mid	CDAAMN	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	world
CCCCCCNC(=O)n1cc(F)c(O)nc1=O	ZINC000001542916	93/90/38/355939038	AOCCBINRVIKJHY-UHFFFAOYSA-N	-1	257.265	CD	1.226	0	Anodyne	ref	CDAARM	CCCCCCNC(=O)n1cc(F)c(=O)[n-]c1=O	world
Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1	ZINC000001554390	64/16/39/281641639	PSPFQEBFYXJZEV-UHFFFAOYSA-N	1	255.325	CD	1.87	0	Anodyne	ref	CDAARO	Cc1ccc2nc(NCC[NH3+])c3ncc(C)n3c2c1	in-vivo
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12	ZINC000001582158	38/72/34/296387234	RYFZBPVMVYTEKZ-KBPBESRZSA-N	0	283.331	CD	1.2	0	Anodyne	ref	CDAARN	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12	in-vitro biogenic
O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12	ZINC000001582159	29/94/66/280299466	RYFZBPVMVYTEKZ-KGLIPLIRSA-N	0	283.331	CD	1.2	0	Anodyne	ref	CDAARN	O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12	in-vitro biogenic
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]12	ZINC000001582160	63/12/07/369631207	RYFZBPVMVYTEKZ-UONOGXRCSA-N	0	283.331	CD	1.2	0	Anodyne	ref	CDAARN	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]12	in-vitro biogenic
O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]12	ZINC000001582161	04/36/55/391043655	RYFZBPVMVYTEKZ-ZIAGYGMSSA-N	0	283.331	CD	1.2	0	Anodyne	ref	CDAARN	O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]12	in-vitro biogenic
O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12	ZINC000001757986	75/52/97/169755297	ICCFXXDUYSPKOL-UHFFFAOYSA-N	0	290.26	CD	1.916	0	Bother	ref	CDBARN	O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12	 
C[C@@H](CNC(=O)c1cccnc1)NC(=O)c1cccnc1	ZINC000001817747	95/30/82/355953082	KTXBOOWDLPUROC-NSHDSACASA-N	0	284.319	CD	1.025	0	Anodyne	ref	CDAARN	C[C@@H](CNC(=O)c1cccnc1)NC(=O)c1cccnc1	in-man
C[C@H](CNC(=O)c1cccnc1)NC(=O)c1cccnc1	ZINC000001817748	95/29/72/355952972	KTXBOOWDLPUROC-LLVKDONJSA-N	0	284.319	CD	1.025	0	Anodyne	ref	CDAARN	C[C@H](CNC(=O)c1cccnc1)NC(=O)c1cccnc1	in-man
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	ZINC000001999404	95/73/43/355957343	KEECCEWTUVWFCV-UHFFFAOYSA-N	1	277.368	CD	1.717	0	Anodyne	ref	CDAARO	CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1	in-man endogenous
Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1	ZINC000002015927	95/69/55/355956955	MCGSCOLBFJQGHM-PSASIEDQSA-N	0	286.339	CD	1.092	0	Anodyne	ref	CDAARN	Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1	in-man
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	ZINC000002015928	95/74/52/355957452	MCGSCOLBFJQGHM-SCZZXKLOSA-N	0	286.339	CD	1.092	0	Anodyne	ref	CDAARN	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	fda
CCN(CC)CCNC(=O)COc1ccc(OC)cc1	ZINC000002024936	76/86/09/169768609	HUNIPYLVUPMFCZ-UHFFFAOYSA-N	1	280.368	CD	1.532	0	Anodyne	ref	CDAARO	CC[NH+](CC)CCNC(=O)COc1ccc(OC)cc1	in-man
CSC[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000002037496	95/85/15/355958515	SRQKTCXJCCHINN-ORMNHXAVSA-N	0	285.281	CD	1.706	0	Mild	ref	CDEARN	CSC[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	in-man
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC	ZINC000002381598	96/84/21/355968421	CFRPSFYHXJZSBI-DHZHZOJOSA-N	0	270.72	CD	1.852	0	Anodyne	ref	CDAARN	CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC	in-vitro
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	ZINC000002510358	97/20/76/355972076	CXOFVDLJLONNDW-UHFFFAOYSA-N	-1	252.273	CD	1.77	3	Anodyne	high	CDAAHM	O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	fda
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	ZINC000002510358	97/20/69/355972069	CXOFVDLJLONNDW-UHFFFAOYSA-N	0	252.273	CD	1.77	0	Anodyne	ref	CDAARN	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	fda
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O	ZINC000002557974	92/59/95/285925995	CEIWXEQZZZHLDM-AAEUAGOBSA-N	-1	279.336	CD	1.614	0	Anodyne	ref	CDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)[O-]	in-vitro
O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1	ZINC000002584195	20/11/88/304201188	BJGNCJDXODQBOB-SSDOTTSWSA-N	-1	280.33	CD	1.948	0	Anodyne	ref	CDAARM	O=C([O-])[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1	in-vitro
COc1cc(C(=O)N[C@H]2CCCNC2)cc(OC)c1OC	ZINC000003812903	91/35/97/169913597	YSIITVVESCNIPR-NSHDSACASA-N	1	294.351	CD	1.194	0	Anodyne	ref	CDAARO	COc1cc(C(=O)N[C@H]2CCC[NH2+]C2)cc(OC)c1OC	investigational
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1	ZINC000003814479	00/99/80/356009980	DGWXOLHKVGDQLN-UHFFFAOYSA-N	0	251.29	CD	1.998	0	Anodyne	ref	CDAARN	Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1	in-vivo
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000003824868	73/60/10/278736010	RHMXXJGYXNZAPX-UHFFFAOYSA-N	-2	270.24	CD	1.887	3	Clean	high	CDCAHL	Cc1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	aggregator investigational endogenous
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000003824868	73/60/07/278736007	RHMXXJGYXNZAPX-UHFFFAOYSA-N	0	270.24	CD	1.887	1	Clean	mid	CDCAMN	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	aggregator investigational endogenous
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000003824868	73/60/01/278736001	RHMXXJGYXNZAPX-UHFFFAOYSA-N	-1	270.24	CD	1.887	0	Clean	ref	CDCARM	Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	aggregator investigational endogenous