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
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
O=C1C=CC(=O)N1c1ccc(I)cc1	ZINC000000014362	24/80/35/280248035	GIXQASIEVHMYQH-UHFFFAOYSA-N	0	299.067	CD	1.721	0	Anodyne	ref	CDAARN	O=C1C=CC(=O)N1c1ccc(I)cc1	 
O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	ZINC000000028143	99/30/80/361993080	VAYRSTHMTWUHGE-AWEZNQCLSA-N	-1	295.294	CD	1.978	0	Anodyne	ref	CDAARM	O=C([O-])[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	in-vitro biogenic
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	ZINC000000028144	99/31/51/361993151	VAYRSTHMTWUHGE-CQSZACIVSA-N	-1	295.294	CD	1.978	0	Anodyne	ref	CDAARM	O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	in-vitro biogenic
O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1	ZINC000000029010	21/29/13/280212913	OMIAELUTBHIIHL-UHFFFAOYSA-N	0	267.284	CD	1.926	0	Anodyne	ref	CDAARN	O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1	 
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	 
CC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1ccc(F)cc1	ZINC000000031806	07/52/75/278075275	QRPAQKCEQIGTSY-WDEREUQCSA-N	-1	269.297	CD	1.873	0	Anodyne	ref	CDAARM	CC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccc(F)cc1	 
Nc1ccc(I)cc1C(=O)O	ZINC000000032335	88/03/47/355880347	GOLGILSVWFKZRQ-UHFFFAOYSA-N	-1	263.034	CD	1.572	0	Anodyne	ref	CDAARM	Nc1ccc(I)cc1C(=O)[O-]	 
COc1ccc(-c2nnc(SCC(=O)O)n2C)cc1	ZINC000000032552	51/08/10/169510810	TWHALQNZWANDLP-UHFFFAOYSA-N	-1	279.321	CD	1.667	0	Anodyne	ref	CDAARM	COc1ccc(-c2nnc(SCC(=O)[O-])n2C)cc1	 
N[C@H](CC(=O)O)c1cccn1-c1ccc([N+](=O)[O-])cc1	ZINC000000032763	45/66/00/482456600	QPTSBCSINGPCKQ-LLVKDONJSA-N	0	275.264	CD	1.86	0	Bother	ref	CDBARN	[NH3+][C@H](CC(=O)[O-])c1cccn1-c1ccc([N+](=O)[O-])cc1	 
N[C@@H](CC(=O)O)c1cccn1-c1ccc([N+](=O)[O-])cc1	ZINC000000032764	45/66/45/482456645	QPTSBCSINGPCKQ-NSHDSACASA-N	0	275.264	CD	1.86	0	Bother	ref	CDBARN	[NH3+][C@@H](CC(=O)[O-])c1cccn1-c1ccc([N+](=O)[O-])cc1	 
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1	ZINC000000033305	76/91/50/299769150	IPRANFCJNCZNRN-JTQLQIEISA-N	-1	283.349	CD	1.948	0	Anodyne	ref	CDAARM	C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[O-])cc1	 
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1	ZINC000000033306	32/01/91/296320191	IPRANFCJNCZNRN-SNVBAGLBSA-N	-1	283.349	CD	1.948	0	Anodyne	ref	CDAARM	C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[O-])cc1	 
CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OC	ZINC000000034858	88/04/80/355880480	IPVFIUNSRVKGDD-SKDRFNHKSA-N	0	283.349	CD	1.882	2	Anodyne	low	CDAALN	CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OC	ZINC000000034858	88/04/74/355880474	IPVFIUNSRVKGDD-SKDRFNHKSA-N	-1	283.349	CD	1.882	0	Anodyne	ref	CDAARM	CCOc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OC	ZINC000000034859	88/06/57/355880657	IPVFIUNSRVKGDD-BXKDBHETSA-N	0	283.349	CD	1.882	2	Anodyne	low	CDAALN	CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OC	ZINC000000034859	88/06/55/355880655	IPVFIUNSRVKGDD-BXKDBHETSA-N	-1	283.349	CD	1.882	0	Anodyne	ref	CDAARM	CCOc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OC	ZINC000000034860	88/05/60/355880560	IPVFIUNSRVKGDD-CABZTGNLSA-N	0	283.349	CD	1.882	2	Anodyne	low	CDAALN	CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OC	ZINC000000034860	88/05/57/355880557	IPVFIUNSRVKGDD-CABZTGNLSA-N	-1	283.349	CD	1.882	0	Anodyne	ref	CDAARM	CCOc1cc([C@H]2N[C@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OC	ZINC000000034861	51/16/14/169511614	IPVFIUNSRVKGDD-JOYOIKCWSA-N	0	283.349	CD	1.882	2	Anodyne	low	CDAALN	CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC	 
CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OC	ZINC000000034861	51/16/12/169511612	IPVFIUNSRVKGDD-JOYOIKCWSA-N	-1	283.349	CD	1.882	0	Anodyne	ref	CDAARM	CCOc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1OC	 
COC(=O)CSc1cc([N+](=O)[O-])ccc1C#N	ZINC000000034862	51/15/69/169511569	XQPVETYFNJPVRM-UHFFFAOYSA-N	0	252.251	CD	1.732	0	Mild	ref	CDEARN	COC(=O)CSc1cc([N+](=O)[O-])ccc1C#N	 
COc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000000035781	51/20/66/169512066	XMSJDGSKTKNJLS-UHFFFAOYSA-N	0	261.237	CD	1.661	0	Bother	ref	CDBARN	COc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1	 
CCOC(=O)c1sc(N)c(C(=O)OCC)c1C	ZINC000000035834	88/01/84/355880184	DGVXLHAJVRRLGV-UHFFFAOYSA-N	0	257.311	CD	1.992	0	Anodyne	ref	CDAARN	CCOC(=O)c1sc(N)c(C(=O)OCC)c1C	 
CCN(CC)C(=O)COc1ccc(C=O)cc1OC	ZINC000000035857	88/05/95/355880595	BGIJJLSDXQBYJQ-UHFFFAOYSA-N	0	265.309	CD	1.755	0	Anodyne	ref	CDAARN	CCN(CC)C(=O)COc1ccc(C=O)cc1OC	 
CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3	ZINC000000037404	88/11/90/355881190	ABRJMUYLUUBNTB-UHFFFAOYSA-N	0	292.36	CD	1.9	0	Anodyne	ref	CDAARN	CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3	 
C[C@H](Sc1nnnn1C1CCCCC1)C(=O)O	ZINC000000037735	58/22/69/299582269	ZUJQHSWZNUSBNZ-ZETCQYMHSA-N	-1	256.331	CD	1.743	0	Anodyne	ref	CDAARM	C[C@H](Sc1nnnn1C1CCCCC1)C(=O)[O-]	 
C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)O	ZINC000000037736	21/50/83/296215083	ZUJQHSWZNUSBNZ-SSDOTTSWSA-N	-1	256.331	CD	1.743	0	Anodyne	ref	CDAARM	C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)[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	 
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	 
O=C(O)C[C@@H](Cn1nnnc1S)c1ccccc1	ZINC000000039087	88/13/66/355881366	XYIQNAQIJIAQFL-VIFPVBQESA-N	-2	264.31	CD	1.22	0	Anodyne	ref	CDAARL	O=C([O-])C[C@@H](Cn1nn[n-]c1=S)c1ccccc1	 
O=C(O)C[C@H](Cn1nnnc1S)c1ccccc1	ZINC000000039088	88/13/94/355881394	XYIQNAQIJIAQFL-SECBINFHSA-N	-2	264.31	CD	1.22	0	Anodyne	ref	CDAARL	O=C([O-])C[C@H](Cn1nn[n-]c1=S)c1ccccc1	 
COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccs1	ZINC000000040378	92/07/57/290920757	SUFSVEMYEKMZAQ-SECBINFHSA-N	0	268.363	CD	1.714	0	Anodyne	ref	CDAARN	COC(=O)C1C(C)=NC(=S)N[C@@H]1c1cccs1	 
COC(=O)C1=C(C)NC(=S)N[C@H]1c1cccs1	ZINC000000040379	92/15/90/290921590	SUFSVEMYEKMZAQ-VIFPVBQESA-N	0	268.363	CD	1.714	0	Anodyne	ref	CDAARN	COC(=O)C1C(C)=NC(=S)N[C@H]1c1cccs1	 
Cc1cc2c(c(=O)o1)[C@H](c1ccncc1)C(C#N)=C(N)O2	ZINC000000048734	61/04/56/263610456	PPYZCTRZVYDRQC-GFCCVEGCSA-N	0	281.271	CD	1.561	0	Reactive	ref	CDGARN	Cc1cc2c(c(=O)o1)[C@H](c1ccncc1)C(C#N)=C(N)O2	 
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
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
COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	ZINC000000050225	88/11/63/355881163	YSILPCFQYCQJDY-QMMMGPOBSA-N	0	298.136	CD	1.975	0	Anodyne	ref	CDAARN	COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	 
COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	ZINC000000050226	88/25/15/355882515	YSILPCFQYCQJDY-MRVPVSSYSA-N	0	298.136	CD	1.975	0	Anodyne	ref	CDAARN	COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	 
Cc1cc2c(Cc3ccco3)n[nH]c(=O)c2c(=O)[nH]1	ZINC000000053823	88/21/56/355882156	CNZVMERXOUPVOG-UHFFFAOYSA-N	0	257.249	CD	1.104	0	Anodyne	ref	CDAARN	Cc1cc2c(Cc3ccco3)n[nH]c(=O)c2c(=O)[nH]1	 
O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	ZINC000000054263	88/22/50/355882250	ISYUAFVYETYRPO-JTQLQIEISA-N	-1	273.285	CD	1.063	0	Anodyne	ref	CDAARM	O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	 
O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	ZINC000000054265	88/23/00/355882300	ISYUAFVYETYRPO-SNVBAGLBSA-N	-1	273.285	CD	1.063	0	Anodyne	ref	CDAARM	O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	 
COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1	ZINC000000056412	88/22/15/355882215	RGCHNYAILFZUPL-UHFFFAOYSA-N	0	252.222	CD	1.046	0	Anodyne	ref	CDAARN	COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1	 
C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000000057096	52/06/77/169520677	NVKWWNNJFKZNJO-YFKPBYRVSA-N	-1	281.214	CD	1.931	0	Anodyne	ref	CDAARM	C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	in-vitro
C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000000057097	16/77/66/297167766	NVKWWNNJFKZNJO-RXMQYKEDSA-N	-1	281.214	CD	1.931	0	Anodyne	ref	CDAARM	C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	in-vitro
CN(C)c1cccc2c(S(=O)(=O)NN)cccc12	ZINC000000057114	30/02/09/282300209	KPQYDVAFRDWIBW-UHFFFAOYSA-N	0	265.338	CD	1.058	0	Anodyne	ref	CDAARN	CN(C)c1cccc2c(S(=O)(=O)NN)cccc12	 
N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O	ZINC000000057131	16/35/83/360163583	KZDNJQUJBMDHJW-VIFPVBQESA-N	0	283.125	CD	1.885	0	Anodyne	ref	CDAARN	[NH3+][C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-]	in-vitro
N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O	ZINC000000057132	16/38/97/360163897	KZDNJQUJBMDHJW-SECBINFHSA-N	0	283.125	CD	1.885	0	Anodyne	ref	CDAARN	[NH3+][C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-]	in-vitro
CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O	ZINC000000057456	88/22/96/355882296	RMOSZIHTPMEZAP-NSHDSACASA-N	-1	261.277	CD	1.782	0	Anodyne	ref	CDAARM	CC(C)C[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	 
CC(C)C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O	ZINC000000057457	07/67/22/279076722	RMOSZIHTPMEZAP-LLVKDONJSA-N	-1	261.277	CD	1.782	0	Anodyne	ref	CDAARM	CC(C)C[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	 
COc1cc2oc(=O)cc(CC(=O)O)c2cc1OC	ZINC000000057586	88/22/33/355882233	UKBVNOUQXDVDDX-UHFFFAOYSA-N	-1	264.233	CD	1.437	0	Anodyne	ref	CDAARM	COc1cc2oc(=O)cc(CC(=O)[O-])c2cc1OC	 
O=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-]	ZINC000000058224	03/78/18/358037818	JTCYKOZBAMATGW-UHFFFAOYSA-N	-2	257.223	CD	1.47	0	Bother	ref	CDBARL	O=C([O-])CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	 
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@@H](C)O1	ZINC000000060881	06/46/56/297064656	SHIDBEVAWHWDFA-AOOOYVTPSA-N	-1	299.348	CD	1.183	0	Anodyne	ref	CDAARM	C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)[O-])c2)C[C@@H](C)O1	 
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@@H](C)O1	ZINC000000060882	06/48/01/297064801	SHIDBEVAWHWDFA-NXEZZACHSA-N	-1	299.348	CD	1.183	0	Anodyne	ref	CDAARM	C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)[O-])c2)C[C@@H](C)O1	 
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)O1	ZINC000000060883	28/78/48/300287848	SHIDBEVAWHWDFA-UWVGGRQHSA-N	-1	299.348	CD	1.183	0	Anodyne	ref	CDAARM	C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)[O-])c2)C[C@H](C)O1	 
Nc1nc2ccc(C(=O)N3CCOCC3)cc2s1	ZINC000000061368	88/22/44/355882244	CPMGZDOJDNJHRT-UHFFFAOYSA-N	0	263.322	CD	1.351	0	Anodyne	ref	CDAARN	Nc1nc2ccc(C(=O)N3CCOCC3)cc2s1	 
O=C(N/N=C/c1ccccc1O)c1ccccc1O	ZINC000000061928	17/71/93/560177193	OMCYEZUIYGPHDJ-OQLLNIDSSA-N	-2	256.261	CD	1.862	3	Reactive	high	CDGAHL	O=C(N/N=C/c1ccccc1[O-])c1ccccc1[O-]	in-vitro
O=C(N/N=C/c1ccccc1O)c1ccccc1O	ZINC000000061928	17/71/92/560177192	OMCYEZUIYGPHDJ-OQLLNIDSSA-N	-1	256.261	CD	1.862	3	Reactive	high	CDGAHM	O=C(N/N=C/c1ccccc1O)c1ccccc1[O-]	in-vitro
O=C(N/N=C/c1ccccc1O)c1ccccc1O	ZINC000000061928	17/71/91/560177191	OMCYEZUIYGPHDJ-OQLLNIDSSA-N	0	256.261	CD	1.862	0	Reactive	ref	CDGARN	O=C(N/N=C/c1ccccc1O)c1ccccc1O	in-vitro
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1	ZINC000000063276	88/33/32/355883332	CGPHGPCHVUSFFA-NSHDSACASA-N	-1	269.322	CD	1.233	0	Anodyne	ref	CDAARM	Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])cc1	 
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1	ZINC000000063280	88/29/63/355882963	CGPHGPCHVUSFFA-LLVKDONJSA-N	-1	269.322	CD	1.233	0	Anodyne	ref	CDAARM	Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1	in-vivo
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
Cc1c(NC(=O)CC#N)c(=O)n(-c2ccccc2)n1C	ZINC000000064990	88/32/05/355883205	VQWWWBVRTVXZKJ-UHFFFAOYSA-N	0	270.292	CD	1.337	0	Mild	ref	CDEARN	Cc1c(NC(=O)CC#N)c(=O)n(-c2ccccc2)n1C	 
CCOc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000068670	88/36/52/355883652	WHCOCRPZHNFYOF-MNOVXSKESA-N	0	253.323	CD	1.873	2	Anodyne	low	CDAALN	CCOc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	 
CCOc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000068670	88/36/51/355883651	WHCOCRPZHNFYOF-MNOVXSKESA-N	-1	253.323	CD	1.873	0	Anodyne	ref	CDAARM	CCOc1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1	 
CCOc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000068672	88/31/43/355883143	WHCOCRPZHNFYOF-GHMZBOCLSA-N	0	253.323	CD	1.873	2	Anodyne	low	CDAALN	CCOc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	 
CCOc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000068672	88/31/31/355883131	WHCOCRPZHNFYOF-GHMZBOCLSA-N	-1	253.323	CD	1.873	0	Anodyne	ref	CDAARM	CCOc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1	 
COc1ccc(OC)c(NC(=O)CCC(=O)O)c1	ZINC000000072387	88/32/83/355883283	XQQBLMMDNXWGEB-UHFFFAOYSA-N	-1	253.254	CD	1.507	0	Anodyne	ref	CDAARM	COc1ccc(OC)c(NC(=O)CCC(=O)[O-])c1	 
CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccccc1	ZINC000000074308	88/43/41/355884341	XFMRNIFNQMSMDQ-ZDUSSCGKSA-N	-1	289.287	CD	1.446	0	Mild	ref	CDEARM	CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccccc1	 
CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccccc1	ZINC000000074312	88/41/71/355884171	XFMRNIFNQMSMDQ-CYBMUJFWSA-N	-1	289.287	CD	1.446	0	Mild	ref	CDEARM	CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccccc1	 
CC(C)=CCC[C@]1(C)OC(=O)N(n2cnnc2)[C@@]1(C)O	ZINC000000074602	66/33/28/278663328	RSCFADZELGMIHL-STQMWFEESA-N	0	280.328	CD	1.58	0	Anodyne	ref	CDAARN	CC(C)=CCC[C@]1(C)OC(=O)N(n2cnnc2)[C@@]1(C)O	 
CC(C)=CCC[C@@]1(C)OC(=O)N(n2cnnc2)[C@@]1(C)O	ZINC000000074607	88/44/15/355884415	RSCFADZELGMIHL-OLZOCXBDSA-N	0	280.328	CD	1.58	0	Anodyne	ref	CDAARN	CC(C)=CCC[C@@]1(C)OC(=O)N(n2cnnc2)[C@@]1(C)O	 
CC(C)=CCC[C@]1(C)OC(=O)N(n2cnnc2)[C@]1(C)O	ZINC000000074609	66/32/86/278663286	RSCFADZELGMIHL-QWHCGFSZSA-N	0	280.328	CD	1.58	0	Anodyne	ref	CDAARN	CC(C)=CCC[C@]1(C)OC(=O)N(n2cnnc2)[C@]1(C)O	 
CC(C)=CCC[C@@]1(C)OC(=O)N(n2cnnc2)[C@]1(C)O	ZINC000000074612	13/37/45/390133745	RSCFADZELGMIHL-CHWSQXEVSA-N	0	280.328	CD	1.58	0	Anodyne	ref	CDAARN	CC(C)=CCC[C@@]1(C)OC(=O)N(n2cnnc2)[C@]1(C)O	 
CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O	ZINC000000078008	52/89/38/169528938	RSOYXYPGWILLRY-ZDUSSCGKSA-N	-1	258.277	CD	1.526	0	Anodyne	ref	CDAARM	CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-]	 
CC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O	ZINC000000078009	07/39/39/278073939	RSOYXYPGWILLRY-CYBMUJFWSA-N	-1	258.277	CD	1.526	0	Anodyne	ref	CDAARM	CC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)[O-]	 
CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	ZINC000000084447	88/53/29/355885329	JHMNSCZBIJSNRA-ZDUSSCGKSA-N	-1	293.344	CD	1.981	0	Anodyne	ref	CDAARM	CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)[O-]	 
CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	ZINC000000084451	88/54/25/355885425	JHMNSCZBIJSNRA-CYBMUJFWSA-N	-1	293.344	CD	1.981	0	Anodyne	ref	CDAARM	CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)[O-]	 
CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1O	ZINC000000085772	88/53/61/355885361	PRFUSBXPZKOGMR-KCJUWKMLSA-N	0	269.322	CD	1.579	2	Anodyne	low	CDAALN	CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1O	ZINC000000085772	88/53/58/355885358	PRFUSBXPZKOGMR-KCJUWKMLSA-N	-1	269.322	CD	1.579	0	Anodyne	ref	CDAARM	CCOc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1O	ZINC000000085776	88/52/39/355885239	PRFUSBXPZKOGMR-LDYMZIIASA-N	0	269.322	CD	1.579	2	Anodyne	low	CDAALN	CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1O	ZINC000000085776	88/52/36/355885236	PRFUSBXPZKOGMR-LDYMZIIASA-N	-1	269.322	CD	1.579	0	Anodyne	ref	CDAARM	CCOc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1O	ZINC000000085778	88/54/65/355885465	PRFUSBXPZKOGMR-KWQFWETISA-N	0	269.322	CD	1.579	2	Anodyne	low	CDAALN	CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1O	ZINC000000085778	88/54/61/355885461	PRFUSBXPZKOGMR-KWQFWETISA-N	-1	269.322	CD	1.579	0	Anodyne	ref	CDAARM	CCOc1cc([C@H]2N[C@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1O	ZINC000000085780	88/50/53/355885053	PRFUSBXPZKOGMR-GZMMTYOYSA-N	0	269.322	CD	1.579	2	Anodyne	low	CDAALN	CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1O	 
CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1O	ZINC000000085780	88/50/47/355885047	PRFUSBXPZKOGMR-GZMMTYOYSA-N	-1	269.322	CD	1.579	0	Anodyne	ref	CDAARM	CCOc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1O	 
Cc1c(NC(N)=S)c(=O)n(-c2ccccc2)n1C	ZINC000000087145	88/52/16/355885216	NIXXJWATYYKOSW-UHFFFAOYSA-N	0	262.338	CD	1.14	0	Anodyne	ref	CDAARN	Cc1c(NC(N)=S)c(=O)n(-c2ccccc2)n1C	 
COc1ccc(-c2nc(-c3nonc3N)no2)cc1OC	ZINC000000089343	88/54/88/355885488	JMBYYLWFPCBVGT-UHFFFAOYSA-N	0	289.251	CD	1.386	0	Anodyne	ref	CDAARN	COc1ccc(-c2nc(-c3nonc3N)no2)cc1OC	 
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)cc1	ZINC000000092640	66/54/42/301665442	GCWLCINIEOOJGU-LBPRGKRZSA-N	-1	283.349	CD	1.623	0	Anodyne	ref	CDAARM	Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])cc1	 
CC1(C)CC(NC(=O)c2cc[nH]n2)CC(C)(C)N1	ZINC000000092959	80/89/30/275808930	KRCPLLRGUAVQQY-UHFFFAOYSA-N	1	250.346	CD	1.449	0	Anodyne	ref	CDAARO	CC1(C)CC(NC(=O)c2ccn[nH]2)CC(C)(C)[NH2+]1	 
O=C1C=CC(=O)N1c1ccccc1Br	ZINC000000098654	31/40/74/296314074	ZTHZEDRPKCLGAR-UHFFFAOYSA-N	0	252.067	CD	1.878	0	Anodyne	ref	CDAARN	O=C1C=CC(=O)N1c1ccccc1Br	 
COc1cc(C(CC(=O)O)CC(=O)O)cc(OC)c1OC	ZINC000000100034	88/62/80/355886280	XLJDNPGZFKBWJE-UHFFFAOYSA-N	-2	298.291	CD	1.745	0	Anodyne	ref	CDAARL	COc1cc(C(CC(=O)[O-])CC(=O)[O-])cc(OC)c1OC	 
O=C(O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1	ZINC000000106376	88/67/54/355886754	PUUMWLAHRHUIBU-VIFPVBQESA-N	-1	253.685	CD	1.773	0	Anodyne	ref	CDAARM	O=C([O-])[C@H]1CC(=O)N(Cc2ccccc2Cl)C1	 
O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1	ZINC000000106379	88/69/40/355886940	PUUMWLAHRHUIBU-SECBINFHSA-N	-1	253.685	CD	1.773	0	Anodyne	ref	CDAARM	O=C([O-])[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1	 
O=C(O)CCc1nc2cc(Cl)ccc2oc1=O	ZINC000000109748	88/66/72/355886672	WCRDDKVERFEJQC-UHFFFAOYSA-N	-1	253.641	CD	1.859	0	Clean	ref	CDCARM	O=C([O-])CCc1nc2cc(Cl)ccc2oc1=O