CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	ZINC000000016701	87/95/16/355879516	SULFTTMBOIOVEE-LBPRGKRZSA-N	0	298.364	CD	1.102	0	Anodyne	ref	CDAARN	CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	 
CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	ZINC000000028409	20/28/97/278202897	NWRGSNIXTLZBBB-UHFFFAOYSA-N	0	270.354	CD	1.722	0	Anodyne	ref	CDAARN	CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	 
CCOC(=O)N1CCN(C(=O)c2cccs2)CC1	ZINC000000029362	87/98/88/355879888	ARSWMQVJDOVPTA-UHFFFAOYSA-N	0	268.338	CD	1.662	0	Anodyne	ref	CDAARN	CCOC(=O)N1CCN(C(=O)c2cccs2)CC1	 
CC[C@@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000000029698	87/94/80/355879480	TZPLNNIOFJNAJU-SECBINFHSA-N	0	270.354	CD	1.722	0	Anodyne	ref	CDAARN	CC[C@@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	 
CC[C@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000000029699	87/99/70/355879970	TZPLNNIOFJNAJU-VIFPVBQESA-N	0	270.354	CD	1.722	0	Anodyne	ref	CDAARN	CC[C@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	 
NS(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1	ZINC000000031319	88/02/11/355880211	CTFUCNXKRYTIQE-UHFFFAOYSA-N	0	251.263	CD	1.407	0	Anodyne	ref	CDAARN	NS(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1	 
COc1cc(C(=O)NC[C@H]2CCCO2)cc(OC)c1OC	ZINC000000036071	51/20/24/169512024	ALGAPMXFTBJIPJ-LLVKDONJSA-N	0	295.335	CD	1.621	0	Anodyne	ref	CDAARN	COc1cc(C(=O)NC[C@H]2CCCO2)cc(OC)c1OC	 
COc1cc(C(=O)NC[C@@H]2CCCO2)cc(OC)c1OC	ZINC000000036072	88/03/16/355880316	ALGAPMXFTBJIPJ-NSHDSACASA-N	0	295.335	CD	1.621	0	Anodyne	ref	CDAARN	COc1cc(C(=O)NC[C@@H]2CCCO2)cc(OC)c1OC	 
Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O	ZINC000000036432	88/15/13/355881513	KECOIASOKMSRFT-UHFFFAOYSA-N	-1	280.305	CD	1.095	3	Anodyne	high	CDAAHM	Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1[O-]	 
Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O	ZINC000000036432	88/15/07/355881507	KECOIASOKMSRFT-UHFFFAOYSA-N	0	280.305	CD	1.095	0	Anodyne	ref	CDAARN	Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O	 
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])s1	ZINC000000036721	51/26/38/169512638	QYESFCLSVSNRTN-UHFFFAOYSA-N	0	259.239	CD	1.781	0	Bother	ref	CDBARN	CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])s1	 
COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O	ZINC000000038431	51/33/51/169513351	BVBUTVDALUPISO-UHFFFAOYSA-N	0	284.337	CD	1.356	0	Anodyne	ref	CDAARN	COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O	 
Cc1sc(NC(=O)CCC(=O)O)c(C(N)=O)c1C	ZINC000000038521	88/12/40/355881240	HAANHXDCIYFTLE-UHFFFAOYSA-N	-1	270.31	CD	1.267	0	Anodyne	ref	CDAARM	Cc1sc(NC(=O)CCC(=O)[O-])c(C(N)=O)c1C	 
O=C(COc1ccc([N+](=O)[O-])cc1)N1CCCC1	ZINC000000038535	51/31/79/169513179	UQYFUARYMROWQH-UHFFFAOYSA-N	0	250.254	CD	1.596	0	Bother	ref	CDBARN	O=C(COc1ccc([N+](=O)[O-])cc1)N1CCCC1	 
NC(=O)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	ZINC000000038601	88/11/04/355881104	LVCKPUKXIKKAOR-VHSXEESVSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	 
NC(=O)c1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	ZINC000000038602	51/33/42/169513342	LVCKPUKXIKKAOR-NXEZZACHSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	 
NC(=O)c1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	ZINC000000038603	51/32/72/169513272	LVCKPUKXIKKAOR-UWVGGRQHSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	 
NC(=O)c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	ZINC000000038604	34/86/79/303348679	LVCKPUKXIKKAOR-ZJUUUORDSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	 
NC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	ZINC000000038610	88/10/71/355881071	JZTOWMLMNOHMKB-NWDGAFQWSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1	 
NC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	ZINC000000038611	88/11/44/355881144	JZTOWMLMNOHMKB-VXGBXAGGSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1	 
NC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	ZINC000000038612	34/48/79/303344879	JZTOWMLMNOHMKB-RYUDHWBXSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1	 
NC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	ZINC000000038613	88/15/43/355881543	JZTOWMLMNOHMKB-NEPJUHHUSA-N	-1	290.319	CD	1.615	0	Anodyne	ref	CDAARM	NC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1	 
O=C(O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1F	ZINC000000038721	45/66/04/482456604	MBXPMPSJKIGXDY-UHFFFAOYSA-N	-1	256.189	CD	1.537	0	Bother	ref	CDBARM	O=C([O-])CCC(=O)Nc1cc([N+](=O)[O-])ccc1F	 
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccco1	ZINC000000038794	61/05/53/263610553	ONXZBQSHSGQIFU-LBPRGKRZSA-N	0	274.276	CD	1.924	0	Reactive	ref	CDGARN	CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccco1	 
N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccnc1	ZINC000000038808	61/05/41/263610541	RERQDENPVRSMPR-AWEZNQCLSA-N	0	264.288	CD	1.882	0	Reactive	ref	CDGARN	N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccnc1	 
N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1cccnc1	ZINC000000038809	61/02/03/263610203	RERQDENPVRSMPR-CQSZACIVSA-N	0	264.288	CD	1.882	0	Reactive	ref	CDGARN	N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1cccnc1	 
CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1	ZINC000000038837	51/32/96/169513296	SOHDJPBMTCUKLK-UHFFFAOYSA-N	-1	265.265	CD	1.667	0	Anodyne	ref	CDAARM	CCOC(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1	in-vitro biogenic
O=C(O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000000038849	88/14/46/355881446	OEARXQDXBRFQKR-UHFFFAOYSA-N	-1	254.198	CD	1.104	2	Bother	low	CDBALM	O=C([O-])CCC(=O)Nc1cc([N+](=O)[O-])ccc1O	 
O=C(O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000000038849	88/14/42/355881442	OEARXQDXBRFQKR-UHFFFAOYSA-N	-2	254.198	CD	1.104	0	Bother	ref	CDBARL	O=C([O-])CCC(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	 
COC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1F	ZINC000000038850	67/92/28/390679228	LIHSLTZTQWHXTJ-UHFFFAOYSA-N	0	270.216	CD	1.626	0	Bother	ref	CDBARN	COC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1F	 
CC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1	ZINC000000038971	20/29/36/278202936	IADDQBQLLLTVFG-UHFFFAOYSA-N	0	256.327	CD	1.332	0	Anodyne	ref	CDAARN	CC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1	 
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccnc1	ZINC000000043692	61/05/34/263610534	VHDYCYWIIFERPA-ZDUSSCGKSA-N	0	285.303	CD	1.726	0	Reactive	ref	CDGARN	CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccnc1	 
O=C(CCC(=O)Nc1nccs1)Nc1nccs1	ZINC000000045909	88/14/08/355881408	RWKGZBHXVBJAIJ-UHFFFAOYSA-N	0	282.35	CD	1.957	0	Anodyne	ref	CDAARN	O=C(CCC(=O)Nc1nccs1)Nc1nccs1	 
O=C1c2ccccc2C(=O)N1/N=C/c1cccc(O)c1O	ZINC000000046093	88/10/28/355881028	RCRWAHFZMFASKL-LZYBPNLTSA-N	-1	282.255	CD	1.728	3	Mild	high	CDEAHM	O=C1c2ccccc2C(=O)N1/N=C/c1cccc(O)c1[O-]	 
O=C1c2ccccc2C(=O)N1/N=C/c1cccc(O)c1O	ZINC000000046093	88/10/22/355881022	RCRWAHFZMFASKL-LZYBPNLTSA-N	0	282.255	CD	1.728	0	Mild	ref	CDEARN	O=C1c2ccccc2C(=O)N1/N=C/c1cccc(O)c1O	 
NC(=S)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000046216	88/11/32/355881132	MKLVOOKVFCHNCG-NYYWCZLTSA-N	0	258.69	CD	1.415	0	Mild	ref	CDEARN	NC(=S)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	 
CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	ZINC000000049138	88/09/61/355880961	SVYBEBLNQGDRHF-UHFFFAOYSA-N	0	284.366	CD	1.484	2	Anodyne	low	CDAALN	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	in-man
CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	ZINC000000049138	88/09/55/355880955	SVYBEBLNQGDRHF-UHFFFAOYSA-N	-1	284.366	CD	1.484	0	Anodyne	ref	CDAARM	CCc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	in-man
O=c1c2ccccc2c(O)nn1-c1ccc([N+](=O)[O-])cc1	ZINC000000050262	21/06/61/285210661	POOVNRMVMWCFKK-UHFFFAOYSA-N	0	283.243	CD	1.999	0	Bother	ref	CDBARN	O=c1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc12	 
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
Cc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000000061427	88/23/13/355882313	INFSPMBFICSGQH-UHFFFAOYSA-N	0	290.344	CD	1.895	0	Anodyne	ref	CDAARN	Cc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1	 
COC(=O)c1ccc(NC(=O)CCC(=O)O)cc1	ZINC000000064858	88/30/45/355883045	XPJSXJQOVWDMHR-UHFFFAOYSA-N	-1	251.238	CD	1.276	0	Anodyne	ref	CDAARM	COC(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1	 
COC(=O)c1ccccc1NC(=O)CCC(=O)O	ZINC000000064859	88/32/40/355883240	TZWCYFXAELHYGX-UHFFFAOYSA-N	-1	251.238	CD	1.276	0	Anodyne	ref	CDAARM	COC(=O)c1ccccc1NC(=O)CCC(=O)[O-]	in-vitro biogenic
COc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1	ZINC000000065990	52/40/99/169524099	VORYEIMFQLCOGI-UHFFFAOYSA-N	0	296.282	CD	1.636	0	Anodyne	ref	CDAARN	COc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1	 
NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	ZINC000000066045	88/36/60/355883660	VVLXRHCZPNYTMY-UHFFFAOYSA-N	0	266.256	CD	1.586	0	Anodyne	ref	CDAARN	NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	 
CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000000068724	88/31/15/355883115	TVEBRNUNWHDRLC-UHFFFAOYSA-N	0	282.365	CD	1.82	0	Anodyne	ref	CDAARN	CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	 
CCOC(=O)/C(C#N)=N/Nc1cccc([N+](=O)[O-])c1C	ZINC000000068753	88/34/20/355883420	PHBRMNSNCFVYAT-XNTDXEJSSA-N	-1	276.252	CD	1.758	3	Mild	high	CDEAHM	CCOC(=O)C(C#N)=N[N-]c1cccc([N+](=O)[O-])c1C	 
CCOC(=O)/C(C#N)=N/Nc1cccc([N+](=O)[O-])c1C	ZINC000000068753	88/34/11/355883411	PHBRMNSNCFVYAT-XNTDXEJSSA-N	0	276.252	CD	1.758	0	Mild	ref	CDEARN	CCOC(=O)C(C#N)=NNc1cccc([N+](=O)[O-])c1C	 
O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CC1)C1CC1	ZINC000000070403	88/36/45/355883645	WFDWVSXCEUXFEL-VXGBXAGGSA-N	0	250.342	CD	1.35	0	Anodyne	ref	CDAARN	O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CC1)C1CC1	 
O=C(N[C@H]1CCCC[C@@H]1NC(=O)C1CC1)C1CC1	ZINC000000070408	52/58/83/169525883	WFDWVSXCEUXFEL-RYUDHWBXSA-N	0	250.342	CD	1.35	0	Anodyne	ref	CDAARN	O=C(N[C@H]1CCCC[C@@H]1NC(=O)C1CC1)C1CC1	 
NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	ZINC000000076021	35/33/27/303353327	JEYQVOZWSMPXNM-KGVSQERTSA-N	0	264.137	CD	1.866	2	Mild	low	CDEALN	NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	 
NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	ZINC000000076021	35/33/21/303353321	JEYQVOZWSMPXNM-KGVSQERTSA-N	-1	264.137	CD	1.866	0	Mild	ref	CDEARM	NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-]	 
CCOC(=O)N1CCN(C(=O)NC2CCCCC2)CC1	ZINC000000082171	52/99/29/169529929	RJPCAKUHEXGHNP-UHFFFAOYSA-N	0	283.372	CD	1.803	0	Anodyne	ref	CDAARN	CCOC(=O)N1CCN(C(=O)NC2CCCCC2)CC1	 
CC[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1	ZINC000000082304	88/41/80/355884180	VPLUXJAESAPOTA-XEHSLEBBSA-N	0	258.321	CD	1.437	0	Anodyne	ref	CDAARN	CC[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1	 
CC[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1	ZINC000000082315	52/99/01/169529901	VPLUXJAESAPOTA-MMQHEFTJSA-N	0	258.321	CD	1.437	0	Anodyne	ref	CDAARN	CC[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1	 
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	ZINC000000089688	88/50/42/355885042	GXPIUNZCALHVBA-UHFFFAOYSA-N	0	295.32	CD	1.742	2	Anodyne	low	CDAALN	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	world
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	ZINC000000089688	88/50/35/355885035	GXPIUNZCALHVBA-UHFFFAOYSA-N	-1	295.32	CD	1.742	0	Anodyne	ref	CDAARM	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1	world
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
NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1	ZINC000000095484	88/63/51/355886351	GJGNUGTYQMWDKJ-UHFFFAOYSA-N	-1	284.271	CD	1.736	0	Anodyne	ref	CDAARM	NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)[O-])c1	 
C/C(=N/NC(=O)c1cc(O)cc(O)c1)c1ccco1	ZINC000000095941	81/76/99/290817699	JHZKWBRSHDLWIQ-ZSOIEALJSA-N	-1	260.249	CD	1.845	3	Reactive	high	CDGAHM	C/C(=N/NC(=O)c1cc([O-])cc(O)c1)c1ccco1	 
C/C(=N/NC(=O)c1cc(O)cc(O)c1)c1ccco1	ZINC000000095941	81/76/98/290817698	JHZKWBRSHDLWIQ-ZSOIEALJSA-N	0	260.249	CD	1.845	0	Reactive	ref	CDGARN	C/C(=N/NC(=O)c1cc(O)cc(O)c1)c1ccco1	 
NC(=O)c1ccccc1/N=C/c1ccc(O)c(O)c1	ZINC000000096088	88/61/91/355886191	AFYXSRSPVGUSAK-LZYBPNLTSA-N	-1	256.261	CD	1.947	3	Mild	high	CDEAHM	NC(=O)c1ccccc1/N=C/c1ccc(O)c([O-])c1	 
NC(=O)c1ccccc1/N=C/c1ccc(O)c(O)c1	ZINC000000096088	88/61/86/355886186	AFYXSRSPVGUSAK-LZYBPNLTSA-N	0	256.261	CD	1.947	0	Mild	ref	CDEARN	NC(=O)c1ccccc1/N=C/c1ccc(O)c(O)c1	 
COc1ccc(C(=O)O)cc1I	ZINC000000096394	09/89/52/295098952	HNJSYSWRPCCSQI-UHFFFAOYSA-N	-1	278.045	CD	1.998	0	Anodyne	ref	CDAARM	COc1ccc(C(=O)[O-])cc1I	 
NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O	ZINC000000102041	53/63/54/169536354	IFOSTEFURZGGGV-UHFFFAOYSA-N	-1	284.271	CD	1.736	0	Anodyne	ref	CDAARM	NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)[O-]	 
N#Cc1cc2c(nc1SCC(N)=O)CCCCC2	ZINC000000107781	53/88/65/169538865	QBOHJXLPEMNNBZ-UHFFFAOYSA-N	0	261.35	CD	1.8	0	Mild	ref	CDEARN	N#Cc1cc2c(nc1SCC(N)=O)CCCCC2	 
Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)c1C#N	ZINC000000116432	88/77/07/355887707	VBLALWAAIILXCK-VIZOYTHASA-N	0	286.247	CD	1.72	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2ccc(O)cc2)c(=O)c1C#N	ZINC000000116438	88/77/48/355887748	KHVNTRNBEHYNMS-RQZCQDPDSA-N	-1	267.288	CD	1.925	3	Mild	high	CDEAHM	Cc1cc(C)n(/N=C/c2ccc([O-])cc2)c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2ccc(O)cc2)c(=O)c1C#N	ZINC000000116438	88/77/45/355887745	KHVNTRNBEHYNMS-RQZCQDPDSA-N	0	267.288	CD	1.925	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2ccc(O)cc2)c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2ccc(O)cc2O)c(=O)c1C#N	ZINC000000116451	88/77/05/355887705	PGXCUDOBRIRYQE-CAOOACKPSA-N	-1	283.287	CD	1.63	3	Mild	high	CDEAHM	Cc1cc(C)n(/N=C/c2ccc(O)cc2[O-])c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2ccc(O)cc2O)c(=O)c1C#N	ZINC000000116451	88/76/99/355887699	PGXCUDOBRIRYQE-CAOOACKPSA-N	0	283.287	CD	1.63	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2ccc(O)cc2O)c(=O)c1C#N	 
COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1O	ZINC000000116478	88/77/24/355887724	PUAJGVPTOQLKBX-GIJQJNRQSA-N	0	297.314	CD	1.933	0	Mild	ref	CDEARN	COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1O	 
COc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)ccc1O	ZINC000000116486	88/77/67/355887767	OMRUPTLOCOJMDC-GIJQJNRQSA-N	0	297.314	CD	1.933	0	Mild	ref	CDEARN	COc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)ccc1O	 
COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1O	ZINC000000116494	88/78/05/355887805	JQGCCGVDXXAPGT-GIJQJNRQSA-N	-1	297.314	CD	1.933	3	Mild	high	CDEAHM	COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1[O-]	 
COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1O	ZINC000000116494	88/78/03/355887803	JQGCCGVDXXAPGT-GIJQJNRQSA-N	0	297.314	CD	1.933	0	Mild	ref	CDEARN	COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1O	 
O=C(O)/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1F	ZINC000000116525	09/89/33/359098933	KAXIYRLTZKRFFW-ONEGZZNKSA-N	-1	254.173	CD	1.313	0	Bother	ref	CDBARM	O=C([O-])/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1F	 
Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1C#N	ZINC000000116539	88/77/76/355887776	AOWRALOLMTYNHT-RQZCQDPDSA-N	-1	267.288	CD	1.925	3	Mild	high	CDEAHM	Cc1cc(C)n(/N=C/c2ccccc2[O-])c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1C#N	ZINC000000116539	88/77/73/355887773	AOWRALOLMTYNHT-RQZCQDPDSA-N	0	267.288	CD	1.925	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1C#N	 
NC(=O)c1c(NC(=O)/C=C/C(=O)O)sc2c1CCCC2	ZINC000000116554	88/77/60/355887760	MZFPKQUBJJOMRR-AATRIKPKSA-N	-1	294.332	CD	1.305	0	Anodyne	ref	CDAARM	NC(=O)c1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCCC2	 
Cc1cc(C)n(/N=C/c2cccnc2)c(=O)c1C#N	ZINC000000116617	88/82/34/355888234	HFVNZNLORBPFLH-RQZCQDPDSA-N	0	252.277	CD	1.614	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2cccnc2)c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2ccc3c(c2)OCO3)c(=O)c1C#N	ZINC000000116622	88/80/41/355888041	NHNJKIWAJOPBDX-QGMBQPNBSA-N	0	295.298	CD	1.948	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2ccc3c(c2)OCO3)c(=O)c1C#N	 
Cc1cc(C)n(/N=C2/C(=O)Nc3ccccc32)c(=O)c1C#N	ZINC000000116629	88/79/32/355887932	AIUIALDKKDLBQQ-UHFFFAOYSA-N	0	292.298	CD	1.541	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C2/C(=O)Nc3ccccc32)c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2cccc(O)c2)c(=O)c1C#N	ZINC000000116652	88/78/82/355887882	NBMJWRUUKNHYGZ-RQZCQDPDSA-N	-1	267.288	CD	1.925	3	Mild	high	CDEAHM	Cc1cc(C)n(/N=C/c2cccc([O-])c2)c(=O)c1C#N	 
Cc1cc(C)n(/N=C/c2cccc(O)c2)c(=O)c1C#N	ZINC000000116652	88/78/79/355887879	NBMJWRUUKNHYGZ-RQZCQDPDSA-N	0	267.288	CD	1.925	0	Mild	ref	CDEARN	Cc1cc(C)n(/N=C/c2cccc(O)c2)c(=O)c1C#N	 
NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	ZINC000000118461	88/85/07/355888507	NFSYYODESQQPSX-UHFFFAOYSA-N	-1	284.271	CD	1.736	0	Anodyne	ref	CDAARM	NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1	 
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	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
CCOC(=O)c1c[nH]c2cc(C(=O)OC)ccc2c1=O	ZINC000000121049	88/84/78/355888478	JIUGYNKXKSEZAE-UHFFFAOYSA-N	-1	275.26	CD	1.491	0	Anodyne	ref	CDAARM	CCOC(=O)c1c[n-]c2cc(C(=O)OC)ccc2c1=O	 
CCOC(=O)c1ccc2c(=O)c(C(=O)OCC)c[nH]c2c1	ZINC000000121057	11/91/78/359119178	ITHPPFOLFJCUPX-UHFFFAOYSA-N	-1	289.287	CD	1.881	0	Anodyne	ref	CDAARM	CCOC(=O)c1ccc2c(=O)c(C(=O)OCC)c[n-]c2c1	 
Cc1cccc(OCC(=O)NC[C@H]2CCCO2)c1C	ZINC000000122166	54/39/42/169543942	UPMPQBZVCYDMQF-CYBMUJFWSA-N	0	263.337	CD	1.977	0	Anodyne	ref	CDAARN	Cc1cccc(OCC(=O)NC[C@H]2CCCO2)c1C	 
Cc1cccc(OCC(=O)NC[C@@H]2CCCO2)c1C	ZINC000000122168	54/41/01/169544101	UPMPQBZVCYDMQF-ZDUSSCGKSA-N	0	263.337	CD	1.977	0	Anodyne	ref	CDAARN	Cc1cccc(OCC(=O)NC[C@@H]2CCCO2)c1C	 
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000000122265	20/17/01/278201701	FAAZVYRDPYXYPO-UHFFFAOYSA-N	0	268.338	CD	1.429	0	Anodyne	ref	CDAARN	CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	 
O=C(NC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1	ZINC000000124895	12/04/96/359120496	ZIDAIXFZQZFHDE-LLVKDONJSA-N	0	250.254	CD	1.504	0	Bother	ref	CDBARN	O=C(NC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1	 
O=C(NC[C@@H]1CCCO1)c1ccc([N+](=O)[O-])cc1	ZINC000000124898	54/48/09/169544809	ZIDAIXFZQZFHDE-NSHDSACASA-N	0	250.254	CD	1.504	0	Bother	ref	CDBARN	O=C(NC[C@@H]1CCCO1)c1ccc([N+](=O)[O-])cc1	 
CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1	ZINC000000125226	88/90/49/355889049	WRJKULUFWRQKHT-UHFFFAOYSA-N	0	279.292	CD	1.755	0	Anodyne	ref	CDAARN	CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1	 
COC(=O)CCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	ZINC000000125253	11/98/71/359119871	RFLRSMOOFUXJFQ-UHFFFAOYSA-N	0	266.253	CD	1.795	0	Bother	ref	CDBARN	COC(=O)CCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	 
COC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000000125379	12/02/57/359120257	QFDPDZYOLBAGEN-UHFFFAOYSA-N	0	282.252	CD	1.495	0	Bother	ref	CDBARN	COC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC	 
Cc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1	ZINC000000125489	88/91/60/355889160	JKUQJDKTSHFABM-UHFFFAOYSA-N	0	290.344	CD	1.895	0	Anodyne	ref	CDAARN	Cc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1