N#Cc1cc(I)c(O)c([N+](=O)[O-])c1	ZINC000000001823	18/45/09/303184509	SGKGVABHDAQAJO-UHFFFAOYSA-N	-1	290.016	CD	1.777	0	Mild	ref	CDEARM	N#Cc1cc(I)c([O-])c([N+](=O)[O-])c1	in-man
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	ZINC000000002102	87/93/30/355879330	DZQVFHSCSRACSX-UHFFFAOYSA-N	0	264.31	CD	1.168	1	Anodyne	mid	CDAAMN	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	in-man
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	ZINC000000002102	87/93/27/355879327	DZQVFHSCSRACSX-UHFFFAOYSA-N	-1	264.31	CD	1.168	0	Anodyne	ref	CDAARM	Cc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1	in-man
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
Cc1c(NC(=O)c2cc[nH]n2)c(=O)n(-c2ccccc2)n1C	ZINC000000028522	87/99/97/355879997	FWYUYGNGIDBUFY-UHFFFAOYSA-N	0	297.318	CD	1.46	0	Anodyne	ref	CDAARN	Cc1c(NC(=O)c2ccn[nH]2)c(=O)n(-c2ccccc2)n1C	 
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	 
O=C(NC1CC1)c1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1	ZINC000000031341	51/02/71/169510271	CDWAYSLDUNOSGY-UHFFFAOYSA-N	0	289.291	CD	1.379	0	Bother	ref	CDBARN	O=C(NC1CC1)c1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1	 
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	 
O=C1c2ccccc2C(=O)N1CCc1cn2cccnc2n1	ZINC000000032937	51/07/57/169510757	RYKGODUMEVAFMQ-UHFFFAOYSA-N	0	292.298	CD	1.568	0	Anodyne	ref	CDAARN	O=C1c2ccccc2C(=O)N1CCc1cn2cccnc2n1	 
CCOC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1	ZINC000000037311	88/11/10/355881110	GYFAOBVTZVAIFI-GFCCVEGCSA-N	0	283.349	CD	1.403	0	Anodyne	ref	CDAARN	CCOC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1	 
CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	ZINC000000037312	51/30/45/169513045	GYFAOBVTZVAIFI-LBPRGKRZSA-N	0	283.349	CD	1.403	0	Anodyne	ref	CDAARN	CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	 
COC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	ZINC000000037697	88/12/03/355881203	QNYNVGKZRDNFSN-UHFFFAOYSA-N	0	291.756	CD	1.587	0	Anodyne	ref	CDAARN	COC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	 
Cc1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1	ZINC000000038223	88/10/80/355881080	ZXRBYRHJDAUYMH-UHFFFAOYSA-N	0	253.323	CD	1.047	0	Anodyne	ref	CDAARN	Cc1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1	 
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	 
C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1	ZINC000000038987	51/39/61/169513961	HWYYUVZSWZFHEI-NXEZZACHSA-N	0	264.281	CD	1.844	0	Bother	ref	CDBARN	C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1	 
C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1	ZINC000000038988	45/66/14/482456614	HWYYUVZSWZFHEI-UWVGGRQHSA-N	0	264.281	CD	1.844	0	Bother	ref	CDBARN	C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1	 
COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1	ZINC000000049938	61/01/67/263610167	QJOUOBNQMLXGNN-UHFFFAOYSA-N	0	284.344	CD	1.913	0	Reactive	ref	CDGARN	COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1	 
O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21	ZINC000000051868	88/24/99/355882499	GCWCOOOHUNHQFD-UHFFFAOYSA-N	0	274.301	CD	1.953	0	Anodyne	ref	CDAARN	O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21	 
CC(=O)c1cccc(OCC(=O)N2CCOCC2)c1	ZINC000000052768	51/90/49/169519049	LWIPOAGPSACISD-UHFFFAOYSA-N	0	263.293	CD	1.127	0	Anodyne	ref	CDAARN	CC(=O)c1cccc(OCC(=O)N2CCOCC2)c1	 
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	 
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
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(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1	ZINC000000060880	26/46/04/304264604	KDJJBORBRZBZPN-UHFFFAOYSA-N	-1	283.349	CD	1.95	0	Anodyne	ref	CDAARM	O=C([O-])c1cccc(S(=O)(=O)N2CCCCCC2)c1	 
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	 
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
COc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]	ZINC000000063348	09/49/31/358094931	WCZPIPRYSNPQIK-UHFFFAOYSA-N	0	281.297	CD	1.419	0	Bother	ref	CDBARN	COc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]	 
O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1O	ZINC000000064746	88/32/32/355883232	IFPKNTKNJVPVPX-UHFFFAOYSA-N	-1	285.321	CD	1.265	0	Anodyne	ref	CDAARM	O=C([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1O	 
COC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	ZINC000000066940	52/44/03/169524403	AMZIJZSVUKLVSN-UHFFFAOYSA-N	0	271.338	CD	1.242	0	Anodyne	ref	CDAARN	COC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	 
O=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1	ZINC000000070118	52/53/43/169525343	AKJUQGDIUAGMCB-UHFFFAOYSA-N	-1	268.228	CD	1.58	0	Anodyne	ref	CDAARM	O=C([O-])c1ccc(N2C(=O)c3cccnc3C2=O)cc1	 
COc1ccc(NC(=O)CSc2nnc(N)s2)cc1	ZINC000000076400	78/94/34/326789434	YKMXYAUVBJPIHD-UHFFFAOYSA-N	0	296.377	CD	1.86	0	Anodyne	ref	CDAARN	COc1ccc(NC(=O)CSc2nnc(N)s2)cc1	 
CC1(C(=O)O)COC(c2ccc([N+](=O)[O-])cc2)OC1	ZINC000000087581	39/49/20/358394920	RHBFUMRYUOSFNM-UHFFFAOYSA-N	-1	267.237	CD	1.731	0	Bother	ref	CDBARM	CC1(C(=O)[O-])COC(c2ccc([N+](=O)[O-])cc2)OC1	 
Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)n1	ZINC000000092055	88/63/17/355886317	BJJWJFXXXQZNIU-UHFFFAOYSA-N	0	251.311	CD	1.137	0	Anodyne	ref	CDAARN	Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)n1	 
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	 
CCOC(=O)Cn1nc(C)c(Br)c1C	ZINC000000094997	88/61/05/355886105	YWDSLMPDMFFYNV-UHFFFAOYSA-N	0	261.119	CD	1.826	0	Anodyne	ref	CDAARN	CCOC(=O)Cn1nc(C)c(Br)c1C	 
NNc1nc2ccccc2c(=O)n1-c1ccccc1	ZINC000000096509	88/63/64/355886364	VNBHFDXTDVKBRK-UHFFFAOYSA-N	0	252.277	CD	1.671	0	Anodyne	ref	CDAARN	NN=c1[nH]c2ccccc2c(=O)n1-c1ccccc1	 
COc1cc(OC)cc(C(=O)NC(C)(C)CO)c1	ZINC000000104817	88/71/47/355887147	UOIXWPRLAJKSMX-UHFFFAOYSA-N	0	253.298	CD	1.204	0	Anodyne	ref	CDAARN	COc1cc(OC)cc(C(=O)NC(C)(C)CO)c1	 
O=C(O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1	ZINC000000112583	10/05/26/359100526	HKWNCNVBEVINPC-ZETCQYMHSA-N	-1	250.21	CD	1.032	0	Bother	ref	CDBARM	O=C([O-])[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1	 
O=C(O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1	ZINC000000112587	09/86/57/359098657	HKWNCNVBEVINPC-SSDOTTSWSA-N	-1	250.21	CD	1.032	0	Bother	ref	CDBARM	O=C([O-])[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1	 
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O	ZINC000000114302	32/98/81/299329881	SGHZTBDKKOKWDI-LURJTMIESA-N	-1	263.702	CD	1.091	0	Anodyne	ref	CDAARM	C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]	 
COC(=O)c1sc(NC(=O)CCC(=O)O)nc1C	ZINC000000114344	54/07/72/169540772	HFHFIPPEYFLESS-UHFFFAOYSA-N	-1	272.282	CD	1.041	0	Anodyne	ref	CDAARM	COC(=O)c1sc(NC(=O)CCC(=O)[O-])nc1C	 
O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O)cc2)N1	ZINC000000119638	54/27/05/169542705	XEEDURHPFVXALT-OAHLLOKOSA-N	-1	268.272	CD	1.475	3	Anodyne	high	CDAAHM	O=C1[N-]C(=O)[C@@](c2ccccc2)(c2ccc(O)cc2)N1	world
O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O)cc2)N1	ZINC000000119638	54/27/04/169542704	XEEDURHPFVXALT-OAHLLOKOSA-N	0	268.272	CD	1.475	0	Anodyne	ref	CDAARN	O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O)cc2)N1	world
O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O)cc2)N1	ZINC000000119642	01/15/51/374011551	XEEDURHPFVXALT-HNNXBMFYSA-N	-1	268.272	CD	1.475	3	Anodyne	high	CDAAHM	O=C1[N-]C(=O)[C@](c2ccccc2)(c2ccc(O)cc2)N1	world
O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O)cc2)N1	ZINC000000119642	01/15/37/374011537	XEEDURHPFVXALT-HNNXBMFYSA-N	0	268.272	CD	1.475	0	Anodyne	ref	CDAARN	O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O)cc2)N1	world
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	 
Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N1CCOCC1	ZINC000000122326	12/05/11/359120511	BYEPPQHPUKIUPM-UHFFFAOYSA-N	0	294.307	CD	1.449	0	Bother	ref	CDBARN	Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N1CCOCC1	 
COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1	ZINC000000122329	88/87/61/355888761	VPZYZFCZKZOOKA-LLVKDONJSA-N	0	269.322	CD	1.013	0	Anodyne	ref	CDAARN	COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1	 
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	ZINC000000122331	88/90/27/355889027	VPZYZFCZKZOOKA-NSHDSACASA-N	0	269.322	CD	1.013	0	Anodyne	ref	CDAARN	COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	 
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1	ZINC000000122357	12/05/98/359120598	JFGITFUPSIAISG-UHFFFAOYSA-N	0	270.672	CD	1.721	0	Bother	ref	CDBARN	O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1	 
Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1C2	ZINC000000122452	35/99/87/295359987	UPVRZVIJGVFROW-UHFFFAOYSA-N	0	260.318	CD	1.588	0	Anodyne	ref	CDAARN	Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1C2	in-vitro
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	 
COC(=O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000127879	88/93/86/355889386	ASAYCBZOZLTZEN-ZJUUUORDSA-N	0	267.306	CD	1.261	2	Anodyne	low	CDAALN	COC(=O)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	 
COC(=O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000127879	88/93/77/355889377	ASAYCBZOZLTZEN-ZJUUUORDSA-N	-1	267.306	CD	1.261	0	Anodyne	ref	CDAARM	COC(=O)c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1	 
COC(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000127881	88/94/34/355889434	ASAYCBZOZLTZEN-NXEZZACHSA-N	0	267.306	CD	1.261	2	Anodyne	low	CDAALN	COC(=O)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	 
COC(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1	ZINC000000127881	88/94/32/355889432	ASAYCBZOZLTZEN-NXEZZACHSA-N	-1	267.306	CD	1.261	0	Anodyne	ref	CDAARM	COC(=O)c1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1	 
CCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	ZINC000000128391	89/00/49/355890049	OSBDCONCGNJQOD-UHFFFAOYSA-N	-1	297.376	CD	1.734	0	Anodyne	ref	CDAARM	CCc1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1	 
CS(=O)(=O)N1CCc2cc(Br)ccc21	ZINC000000129601	49/76/27/277497627	KLTSAXZCGBYCPU-UHFFFAOYSA-N	0	276.155	CD	1.771	0	Anodyne	ref	CDAARN	CS(=O)(=O)N1CCc2cc(Br)ccc21	 
CCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OC)cc1	ZINC000000129666	54/68/38/169546838	DDLULSFNTBUSEU-ZDUSSCGKSA-N	0	297.376	CD	1.575	0	Anodyne	ref	CDAARN	CCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OC)cc1	 
CCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OC)cc1	ZINC000000129669	54/68/79/169546879	DDLULSFNTBUSEU-CYBMUJFWSA-N	0	297.376	CD	1.575	0	Anodyne	ref	CDAARN	CCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OC)cc1	 
COC(=O)Cc1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000000137207	13/37/57/359133757	YBOOBLNSFSZGGE-UHFFFAOYSA-N	0	255.226	CD	1.327	0	Bother	ref	CDBARN	COC(=O)Cc1cc(OC)c(OC)cc1[N+](=O)[O-]	 
COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC	ZINC000000139948	55/10/64/169551064	SIACYYUWRAZSCX-UHFFFAOYSA-N	0	299.279	CD	1.677	0	Anodyne	ref	CDAARN	COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC	in-vitro biogenic
O=c1c(Cl)c(N2CCNCC2)cnn1-c1ccccc1	ZINC000000151447	89/17/50/355891750	YPCRZRLLNDTCOR-UHFFFAOYSA-N	0	290.754	CD	1.295	3	Anodyne	high	CDAAHN	O=c1c(Cl)c(N2CCNCC2)cnn1-c1ccccc1	 
O=c1c(Cl)c(N2CCNCC2)cnn1-c1ccccc1	ZINC000000151447	89/17/45/355891745	YPCRZRLLNDTCOR-UHFFFAOYSA-N	1	290.754	CD	1.295	0	Anodyne	ref	CDAARO	O=c1c(Cl)c(N2CC[NH2+]CC2)cnn1-c1ccccc1	 
CCOC(=O)C1CCN(c2ccc(Cl)nn2)CC1	ZINC000000153481	89/18/30/355891830	KNGPBMDNKGJVFB-UHFFFAOYSA-N	0	269.732	CD	1.91	0	Anodyne	ref	CDAARN	CCOC(=O)C1CCN(c2ccc(Cl)nn2)CC1	 
O=C(O)C1CCN(C(=O)CCc2ccccc2)CC1	ZINC000000153512	89/17/39/355891739	WQOSVYASWDJHLK-UHFFFAOYSA-N	-1	261.321	CD	1.942	0	Anodyne	ref	CDAARM	O=C([O-])C1CCN(C(=O)CCc2ccccc2)CC1	 
O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	ZINC000000154659	25/33/22/304253322	KTMTUGYSHWKLNN-UHFFFAOYSA-N	-1	288.28	CD	1.762	0	Anodyne	ref	CDAARM	O=C([O-])c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	 
CCOC(=O)Cc1csc(NC(=O)CCC(=O)O)n1	ZINC000000154981	89/19/96/355891996	JJAIOCMKLLFZTB-UHFFFAOYSA-N	-1	286.309	CD	1.052	0	Anodyne	ref	CDAARM	CCOC(=O)Cc1csc(NC(=O)CCC(=O)[O-])n1	 
C[C@]12CCCC(=O)N1[C@H](CO)[C@@H](c1ccccc1)O2	ZINC000000155038	89/15/47/355891547	HMPLCFQDHIGQMF-YUELXQCFSA-N	0	261.321	CD	1.847	0	Anodyne	ref	CDAARN	C[C@]12CCCC(=O)N1[C@H](CO)[C@@H](c1ccccc1)O2	 
CCOC(=O)Oc1c(OC)cc(C(=O)O)cc1OC	ZINC000000156006	55/71/51/169557151	KSIOSIYBQLJZIW-UHFFFAOYSA-N	-1	270.237	CD	1.937	0	Anodyne	ref	CDAARM	CCOC(=O)Oc1c(OC)cc(C(=O)[O-])cc1OC	 
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCOCC1	ZINC000000159826	55/83/46/169558346	KFAOBRKSOXRWLJ-UHFFFAOYSA-N	0	270.672	CD	1.721	0	Bother	ref	CDBARN	O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCOCC1	 
O=C1C=C(Br)C(=O)N1c1ccc(F)cc1	ZINC000000162566	89/26/37/355892637	MIOWRNLNVURVCC-UHFFFAOYSA-N	0	270.057	CD	1.978	0	Anodyne	ref	CDAARN	O=C1C=C(Br)C(=O)N1c1ccc(F)cc1	 
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O	ZINC000000166182	89/24/68/355892468	VZOJAOITKGOGKF-JTQLQIEISA-N	-1	291.756	CD	1.728	0	Anodyne	ref	CDAARM	CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]	 
O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	ZINC000000166205	89/28/92/355892892	JXMXHRZHMZMBDK-JTQLQIEISA-N	-1	289.74	CD	1.578	0	Anodyne	ref	CDAARM	O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	 
O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	ZINC000000166208	89/26/61/355892661	JXMXHRZHMZMBDK-SNVBAGLBSA-N	-1	289.74	CD	1.578	0	Anodyne	ref	CDAARM	O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	 
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O	ZINC000000167138	89/23/65/355892365	OMZGXILDEBYINK-UHFFFAOYSA-N	-1	285.321	CD	1.178	0	Anodyne	ref	CDAARM	COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[O-]	 
COc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1	ZINC000000170424	89/31/97/355893197	ZMEVUKYYWCUUJF-UHFFFAOYSA-N	-1	263.293	CD	1.632	0	Anodyne	ref	CDAARM	COc1ccc(C(=O)N2CCC(C(=O)[O-])CC2)cc1	 
CN1C(=O)N(C)[C@](O)(c2ccccc2)[C@@]1(O)c1ccccc1	ZINC000000186367	89/48/76/355894876	NXQPKFDLVDLKBZ-IRXDYDNUSA-N	0	298.342	CD	1.674	0	Anodyne	ref	CDAARN	CN1C(=O)N(C)[C@](O)(c2ccccc2)[C@@]1(O)c1ccccc1	 
COc1cccc(C(=O)N2CCC(C(=O)O)CC2)c1	ZINC000000208878	89/62/26/355896226	TZQZLEXNQVSXDV-UHFFFAOYSA-N	-1	263.293	CD	1.632	0	Anodyne	ref	CDAARM	COc1cccc(C(=O)N2CCC(C(=O)[O-])CC2)c1	 
COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	ZINC000000211925	89/61/83/355896183	DWRAUGKJWIUESK-UHFFFAOYSA-N	0	293.344	CD	1.779	0	Anodyne	ref	CDAARN	COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	 
CS(=O)(=O)N(CC(=O)O)c1cccc2ccccc12	ZINC000000211929	89/67/44/355896744	VVNZXHNUHNUENW-UHFFFAOYSA-N	-1	279.317	CD	1.69	0	Anodyne	ref	CDAARM	CS(=O)(=O)N(CC(=O)[O-])c1cccc2ccccc12	 
O=[N+]([O-])c1ccc2nc(N3CCNCC3)sc2c1	ZINC000000242027	14/90/48/285149048	RBZWYLUVTPLLOU-UHFFFAOYSA-N	0	264.31	CD	1.614	3	Bother	high	CDBAHN	O=[N+]([O-])c1ccc2nc(N3CCNCC3)sc2c1	 
O=[N+]([O-])c1ccc2nc(N3CCNCC3)sc2c1	ZINC000000242027	14/90/39/285149039	RBZWYLUVTPLLOU-UHFFFAOYSA-N	1	264.31	CD	1.614	0	Bother	ref	CDBARO	O=[N+]([O-])c1ccc2nc(N3CC[NH2+]CC3)sc2c1	 
O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000000245822	89/85/08/355898508	UZMCSTKSVWZMJA-UHFFFAOYSA-N	-1	255.295	CD	1.169	0	Anodyne	ref	CDAARM	O=C([O-])c1cccc(S(=O)(=O)N2CCCC2)c1	 
O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1	ZINC000000246242	58/57/42/169585742	QRFCJPBEPZZXEE-UHFFFAOYSA-N	-1	269.322	CD	1.559	0	Anodyne	ref	CDAARM	O=C([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1	 
O=C(NCc1ccccn1)c1ccccc1[N+](=O)[O-]	ZINC000000252976	40/11/06/359401106	RABNSWVIYXUULG-UHFFFAOYSA-N	0	257.249	CD	1.92	0	Bother	ref	CDBARN	O=C(NCc1ccccn1)c1ccccc1[N+](=O)[O-]	 
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O)c1	ZINC000000257556	89/92/97/355899297	YJYUHOQWDKTBSD-UHFFFAOYSA-N	-1	275.301	CD	1.554	0	Anodyne	ref	CDAARM	CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	 
CCOC(=O)CN1C(=O)CSc2ccccc21	ZINC000000259613	52/39/99/134523999	SVCWFHUVHSQFAD-UHFFFAOYSA-N	0	251.307	CD	1.688	0	Anodyne	ref	CDAARN	CCOC(=O)CN1C(=O)CSc2ccccc21	 
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	ZINC000000261887	59/01/77/169590177	VPXRIBOJICTEAH-PWSUYJOCSA-N	-1	285.365	CD	1.773	0	Anodyne	ref	CDAARM	CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-]	 
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	ZINC000000261890	90/03/57/355900357	VPXRIBOJICTEAH-JQWIXIFHSA-N	-1	285.365	CD	1.773	0	Anodyne	ref	CDAARM	CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-]	 
CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	ZINC000000261892	89/98/73/355899873	VPXRIBOJICTEAH-ZYHUDNBSSA-N	-1	285.365	CD	1.773	0	Anodyne	ref	CDAARM	CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-]