O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	ZINC000000538483	49/52/47/527495247	PHLBKPHSAVXXEF-UHFFFAOYSA-N	1	371.872	FE	2.362	1	Anodyne	mid	FEAAMO	O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	fda
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	ZINC000000538483	49/52/31/527495231	PHLBKPHSAVXXEF-UHFFFAOYSA-N	0	371.872	FE	2.362	0	Anodyne	ref	FEAARN	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	fda
O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1	ZINC000001046144	35/71/80/219357180	XQUPVDVFXZDTLT-UHFFFAOYSA-N	0	358.353	FE	2.136	0	Anodyne	ref	FEAARN	O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1	in-vivo
N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	ZINC000001278767	86/00/46/203860046	QGPKADBNRMWEQR-MRVPVSSYSA-N	0	365.792	FE	2.364	0	Anodyne	ref	FEAARN	[NH3+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	in-man
Cc1ccc(S(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000001577346	62/13/42/525621342	LZIPBJBQQPZLOR-UHFFFAOYSA-N	0	370.448	FE	2.414	0	Mild	ref	FEEARN	Cc1ccc(S(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1	 
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	ZINC000001891034	34/37/30/539343730	ZPMNHBXQOOVQJL-UHFFFAOYSA-N	0	367.877	FE	2.088	3	Anodyne	high	FEAAHN	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	world biogenic
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	ZINC000001891034	34/37/22/539343722	ZPMNHBXQOOVQJL-UHFFFAOYSA-N	1	367.877	FE	2.088	0	Anodyne	ref	FEAARO	COCCC[NH+]1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	world biogenic
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1	ZINC000002381623	03/60/64/204036064	MKXMXZZARNRMMQ-CQSZACIVSA-N	-1	364.398	FE	2.329	0	Anodyne	ref	FEAARM	CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)[O-])C1	 
CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O	ZINC000002560694	34/97/22/539349722	IILDIIAZNITTLB-ZDUSSCGKSA-N	-1	352.387	FE	2.281	0	Anodyne	ref	FEAARM	CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O	ZINC000002569785	34/99/86/539349986	IILDIIAZNITTLB-CYBMUJFWSA-N	-1	352.387	FE	2.281	0	Anodyne	ref	FEAARM	CC(C)(C)OC(=O)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)[O-]	 
N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	ZINC000003882444	37/36/02/539373602	QGPKADBNRMWEQR-QMMMGPOBSA-N	0	365.792	FE	2.364	0	Anodyne	ref	FEAARN	[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	in-man
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)O)C1	ZINC000004202587	00/76/39/207007639	MKXMXZZARNRMMQ-AWEZNQCLSA-N	-1	364.398	FE	2.329	0	Anodyne	ref	FEAARM	CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)[O-])C1	 
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000004216862	12/69/11/204126911	PIDANAQULIKBQS-RNUIGHNZSA-N	0	372.461	FE	2.012	0	Mild	ref	FEEARN	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO	in-man
O=C(O)[C@@H]1[C@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1	ZINC000006096316	12/94/53/207129453	QSMUFXXTSUEZJA-IYBDPMFKSA-N	-2	354.362	FE	2.031	0	Anodyne	ref	FEAARL	O=C([O-])[C@@H]1[C@H](C(=O)[O-])N(Cc2ccccc2)C(=O)N1Cc1ccccc1	 
O=C(O)[C@@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1	ZINC000006096317	71/42/23/219714223	QSMUFXXTSUEZJA-HOTGVXAUSA-N	-2	354.362	FE	2.031	0	Anodyne	ref	FEAARL	O=C([O-])[C@@H]1[C@@H](C(=O)[O-])N(Cc2ccccc2)C(=O)N1Cc1ccccc1	 
O=C(O)[C@H]1[C@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1	ZINC000006096324	23/74/35/204237435	QSMUFXXTSUEZJA-HZPDHXFCSA-N	-2	354.362	FE	2.031	0	Anodyne	ref	FEAARL	O=C([O-])[C@H]1[C@H](C(=O)[O-])N(Cc2ccccc2)C(=O)N1Cc1ccccc1	 
CO/N=C(\C(=O)Sc1nc2ccccc2s1)c1nsc(N)n1	ZINC000021992460	37/21/26/220372126	XJESSAAEFWMELV-PXNMLYILSA-N	0	351.438	FE	2.399	0	Mild	ref	FEEARN	CO/N=C(\C(=O)Sc1nc2ccccc2s1)c1nsc(N)n1	 
O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)O1	ZINC000027643886	81/39/75/539813975	XYSPYIAAWRUEML-AVMWIMHJSA-N	0	372.339	FE	2.314	0	Anodyne	ref	FEAARN	O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)O1	in-vitro
N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12	ZINC000033983395	97/54/07/204975407	NYYBPASOTOAXQW-VQIMIIECSA-N	1	366.442	FE	2.446	1	Anodyne	mid	FEAAMO	[NH3+][C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12	 
N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12	ZINC000033983395	97/54/02/204975402	NYYBPASOTOAXQW-VQIMIIECSA-N	0	366.442	FE	2.446	0	Anodyne	ref	FEAARN	N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12	 
O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1	ZINC000035654093	13/25/73/208132573	NTXWAWVRPLVLKC-UHFFFAOYSA-N	-3	365.301	FE	2.3	0	Anodyne	ref	FEAARL	O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c1	 
CN(CCOc1ccc(C[C@H]2SC(=N)NC2=O)cc1)c1ccccn1	ZINC000038339130	99/81/94/539998194	VQDBYZBZMGVIOT-OAHLLOKOSA-N	0	356.451	FE	2.306	3	Anodyne	high	FEABHN	CN(CCOc1ccc(CC2SC(=N)NC2=O)cc1)c1ccccn1	 
CN(CCOc1ccc(C[C@H]2SC(=N)NC2=O)cc1)c1ccccn1	ZINC000038339130	99/81/90/539998190	VQDBYZBZMGVIOT-OAHLLOKOSA-N	1	356.451	FE	2.306	2	Anodyne	low	FEABLO	CN(CCOc1ccc(C[C@H]2SC(=N)NC2=O)cc1)c1cccc[nH+]1	 
CN(CCOc1ccc(C[C@H]2SC(=N)NC2=O)cc1)c1ccccn1	ZINC000038339130	99/81/87/539998187	VQDBYZBZMGVIOT-OAHLLOKOSA-N	0	356.451	FE	2.306	0	Anodyne	ref	FEABRN	CN(CCOc1ccc(C[C@H]2SC(=N)NC2=O)cc1)c1ccccn1	 
CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1ccccn1	ZINC000038339132	99/83/77/539998377	VQDBYZBZMGVIOT-HNNXBMFYSA-N	0	356.451	FE	2.096	3	Anodyne	high	FEABHN	CN(CCOc1ccc(CC2SC(N)=NC2=O)cc1)c1ccccn1	 
CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1ccccn1	ZINC000038339132	99/83/76/539998376	VQDBYZBZMGVIOT-HNNXBMFYSA-N	-1	356.451	FE	2.096	3	Anodyne	high	FEABHM	CN(CCOc1ccc(Cc2sc(N)nc2[O-])cc1)c1ccccn1	 
CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1ccccn1	ZINC000038339132	99/83/74/539998374	VQDBYZBZMGVIOT-HNNXBMFYSA-N	0	356.451	FE	2.096	3	Anodyne	high	FEABHN	CN(CCOc1ccc(Cc2sc(N)nc2O)cc1)c1ccccn1	 
CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1ccccn1	ZINC000038339132	99/83/73/539998373	VQDBYZBZMGVIOT-HNNXBMFYSA-N	1	356.451	FE	2.096	2	Anodyne	low	FEABLO	CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1cccc[nH+]1	 
CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1ccccn1	ZINC000038339132	99/83/72/539998372	VQDBYZBZMGVIOT-HNNXBMFYSA-N	0	356.451	FE	2.096	0	Anodyne	ref	FEABRN	CN(CCOc1ccc(C[C@@H]2SC(N)=NC2=O)cc1)c1ccccn1	 
COc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1C(=O)CN	ZINC000039061176	04/42/37/205044237	NDZLXMPZNXTVLW-UHFFFAOYSA-N	1	350.396	FE	2.0	2	Anodyne	low	FEAALO	COc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1C(=O)C[NH3+]	 
COc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1C(=O)CN	ZINC000039061176	04/42/34/205044234	NDZLXMPZNXTVLW-UHFFFAOYSA-N	0	350.396	FE	2.0	1	Anodyne	mid	FEAAMN	COc1cc([N-]S(C)(=O)=O)c(Oc2ccccc2)cc1C(=O)C[NH3+]	 
COc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1C(=O)CN	ZINC000039061176	04/42/29/205044229	NDZLXMPZNXTVLW-UHFFFAOYSA-N	-1	350.396	FE	2.0	0	Anodyne	ref	FEAARM	COc1cc([N-]S(C)(=O)=O)c(Oc2ccccc2)cc1C(=O)CN	 
C=CCOC(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C[C@@H]1C(=O)O	ZINC000051943402	06/14/62/210061462	BRDAVNPSYONQDX-CYBMUJFWSA-N	-1	368.43	FE	2.485	0	Mild	ref	FEEBRM	C=CCOC(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C[C@@H]1C(=O)[O-]	 
C=CCOC(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1C(=O)O	ZINC000051943404	44/88/53/540448853	BRDAVNPSYONQDX-ZDUSSCGKSA-N	-1	368.43	FE	2.485	0	Mild	ref	FEEBRM	C=CCOC(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1C(=O)[O-]	 
CCCCOC(=O)C(C)(C)O/N=C(\C(=O)OCC)c1csc(N)n1	ZINC000072482094	82/22/63/541822263	YCRONEJFOLWEFP-WQRHYEAKSA-N	0	357.432	FE	2.131	0	Mild	ref	FEEARN	CCCCOC(=O)C(C)(C)O/N=C(\C(=O)OCC)c1csc(N)n1	 
CC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O	ZINC000095705073	79/45/68/205794568	AKOOIMKXADOPDA-KRWDZBQOSA-N	0	368.412	FE	2.463	0	Anodyne	ref	FEABRN	CC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O	in-vitro
CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	ZINC000095933580	98/35/63/542983563	FPBJKUTYRBSQNK-UHFFFAOYSA-N	0	356.572	FE	2.224	2	Anodyne	low	FEAALN	CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	 
CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	ZINC000095933580	98/35/61/542983561	FPBJKUTYRBSQNK-UHFFFAOYSA-N	0	356.572	FE	2.224	2	Anodyne	low	FEAALN	CS(=O)(=O)c1nc2cc(Cl)c(I)cc2[nH]1	 
CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	ZINC000095933580	98/35/59/542983559	FPBJKUTYRBSQNK-UHFFFAOYSA-N	-1	356.572	FE	2.224	1	Anodyne	mid	FEAAMM	CS(=O)(=O)c1nc2cc(Cl)c(I)cc2[n-]1	 
CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	ZINC000095933580	98/35/54/542983554	FPBJKUTYRBSQNK-UHFFFAOYSA-N	-1	356.572	FE	2.224	0	Anodyne	ref	FEAARM	CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[n-]1	 
O=C1CCCCN1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1	ZINC000100012387	37/37/66/132373766	SCVWQFDPLBFZAP-UHFFFAOYSA-N	0	355.438	FE	2.156	0	Anodyne	ref	FEAARN	O=C1CCCCN1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1