C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3	ZINC000000000706	49/21/51/452492151	INVGWHRKADIJHF-UHFFFAOYSA-N	1	332.335	EG	3.428	0	Bother	ref	EGBARO	C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3	in-man aggregator endogenous
COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC	ZINC000000000797	49/13/06/452491306	NZHGWWWHIYHZNX-CSKARUKUSA-N	-1	327.336	EG	3.054	0	Anodyne	ref	EGAARM	COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)[O-])cc1OC	world
CN(C)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Br)cc1	ZINC000000001048	49/18/22/452491822	UFDJFJYMMIZKLG-ZIAGYGMSSA-N	1	325.25	EG	3.052	0	Anodyne	ref	EGABRO	C[NH+](C)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Br)cc1	in-man
CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1	ZINC000000003880	49/12/22/452491222	DIIYLGZNZGPXRR-UHFFFAOYSA-N	0	341.335	EG	3.331	1	Anodyne	mid	EGAAMN	CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1	in-vitro
CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1	ZINC000000003880	49/12/10/452491210	DIIYLGZNZGPXRR-UHFFFAOYSA-N	-1	341.335	EG	3.331	0	Anodyne	ref	EGAARM	CC(=O)c1ccc([N-]S(C)(=O)=O)c(Oc2ccc(F)cc2F)c1	in-vitro
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O	ZINC000000024632	05/58/88/201055888	YUSYSJSHVJULID-WAYWQWQTSA-N	0	332.352	EG	3.303	0	Clean	ref	EGCARN	COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O	in-vitro
O=C(OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O	ZINC000000039226	49/63/34/452496334	WMSUFWLPZLCIHP-UHFFFAOYSA-N	0	337.331	EG	3.016	0	Mild	ref	EGEARN	O=C(OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O	in-vitro
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1	ZINC000000527386	61/42/65/452614265	AHOUBRCZNHFOSL-YOEHRIQHSA-N	1	329.371	EG	3.327	0	Anodyne	ref	EGAARO	Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1	fda biogenic
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	ZINC000001542890	64/96/97/522649697	JGPMMRGNQUBGND-UHFFFAOYSA-N	0	338.444	EG	3.462	1	Mild	mid	EGEAMN	COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	world
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	ZINC000001542890	64/96/78/522649678	JGPMMRGNQUBGND-UHFFFAOYSA-N	0	338.444	EG	3.462	0	Mild	ref	EGEARN	COC1=C(OC)C(=O)C(C)C(=CCCCCCCCCCO)C1=O	world
CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O	ZINC000001544408	66/86/12/452668612	HSXNVULMYZGNGF-UHFFFAOYSA-N	0	327.424	EG	3.453	1	Anodyne	mid	EGAAMN	C[N@@H+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-]	in-vitro
CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O	ZINC000001544408	66/86/02/452668602	HSXNVULMYZGNGF-UHFFFAOYSA-N	0	327.424	EG	3.453	0	Anodyne	ref	EGAARN	C[N@H+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-]	in-vitro
O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1	ZINC000001583409	18/25/73/560182573	OYHLRJGDELITAF-INIZCTEOSA-N	0	331.799	EG	3.332	0	Reactive	ref	EGGARN	O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1	aggregator in-vitro
NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	ZINC000001649496	67/13/25/452671325	IDEHCMNLNCJQST-UHFFFAOYSA-N	1	340.876	EG	3.291	0	Anodyne	ref	EGAARO	[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	in-vivo
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21	ZINC000002391782	69/47/40/452694740	XZEFMZCNXDQXOZ-UHFFFAOYSA-N	0	346.822	EG	3.208	0	Anodyne	ref	EGAARN	CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21	in-vivo
CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21	ZINC000002392218	18/70/72/560187072	KNURFLJTOUGOOQ-UHFFFAOYSA-N	0	331.759	EG	3.213	0	Reactive	ref	EGGARN	CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21	in-vitro
COC(=O)c1ccccc1SC(=O)c1ccc(CO[N+](=O)[O-])cc1	ZINC000002529822	53/51/57/201535157	JDIVRBDMTYQVOK-UHFFFAOYSA-N	0	347.348	EG	3.114	0	Anodyne	ref	EGAARN	COC(=O)c1ccccc1SC(=O)c1ccc(CO[N+](=O)[O-])cc1	in-vitro
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12	ZINC000002560262	86/70/56/209867056	DQYBRTASHMYDJG-UHFFFAOYSA-N	0	327.343	EG	3.216	0	Anodyne	ref	EGAARN	O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12	in-vivo
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2	ZINC000003779067	14/13/54/274141354	YBHILYKTIRIUTE-UHFFFAOYSA-N	1	336.367	EG	3.096	0	Anodyne	ref	EGAARO	COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2	world metabolite
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	ZINC000003830375	07/90/77/210079077	CFJMRBQWBDQYMK-UHFFFAOYSA-N	1	333.472	EG	3.4	0	Anodyne	ref	EGAARO	CC[NH+](CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	in-man
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1	ZINC000003872076	08/13/87/210081387	UIAYVIIHMORPSJ-UHFFFAOYSA-N	0	342.439	EG	3.478	0	Anodyne	ref	EGAARN	CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1	in-man
N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000003928342	78/82/34/452788234	UMJUNUMSJDTYTM-UHFFFAOYSA-N	1	331.397	EG	3.343	0	Bother	ref	EGBARO	NC(=[NH2+])SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	aggregator in-vitro
CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO	ZINC000004214270	14/57/13/210145713	CMHCOGHTKXUQKW-MLLJRDQZSA-N	0	340.504	EG	3.383	0	Anodyne	ref	EGABRN	CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO	in-vitro
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O	ZINC000005115722	83/79/07/452837907	HJTVQHVGMGKONQ-LUZURFALSA-N	0	338.359	EG	3.361	1	Mild	mid	EGEAMN	COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)cc2)ccc1O	in-man endogenous
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O	ZINC000005115722	83/79/00/452837900	HJTVQHVGMGKONQ-LUZURFALSA-N	0	338.359	EG	3.361	0	Mild	ref	EGEARN	COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O	in-man endogenous
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO	ZINC000005820788	54/16/48/210541648	CMHCOGHTKXUQKW-KOAZGICHSA-N	0	340.504	EG	3.383	0	Anodyne	ref	EGAARN	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO	in-vitro
O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1	ZINC000013588927	27/57/14/280275714	NTSBZVCEIVPKBJ-UHFFFAOYSA-N	0	328.169	EG	3.487	0	Anodyne	ref	EGAARN	O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1	in-vivo
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	ZINC000013985228	23/05/58/285230558	PMJIHLSCWIDGMD-UHFFFAOYSA-N	0	334.4	EG	3.262	0	Anodyne	ref	EGAARN	O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	investigational
Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O	ZINC000015913384	58/87/83/453588783	RGGFUBMUOVFZEF-LDRVEFRDSA-N	-1	347.44	EG	3.09	3	Mild	high	EGEAHM	Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c([O-])c1O	in-vitro
Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O	ZINC000015913384	58/87/80/453588780	RGGFUBMUOVFZEF-LDRVEFRDSA-N	0	347.44	EG	3.09	0	Mild	ref	EGEARN	Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O	in-vitro
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1	ZINC000016052630	59/20/97/453592097	RZIDZIGAXXNODG-UHFFFAOYSA-N	2	341.846	EG	3.152	1	Anodyne	mid	EGAAMP	[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc23)CC1	in-vivo
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1	ZINC000016052630	59/20/93/453592093	RZIDZIGAXXNODG-UHFFFAOYSA-N	1	341.846	EG	3.152	0	Anodyne	ref	EGAARO	[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1	in-vivo
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1	ZINC000022010649	27/00/23/212270023	FPOHNWQLNRZRFC-ZHACJKMWSA-N	1	349.434	EG	3.327	0	Mild	ref	EGEARO	Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1	fda
CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCCO	ZINC000027639245	57/00/19/212570019	SGFHBGFMOSYSBL-KENJKRGESA-N	0	340.504	EG	3.383	0	Anodyne	ref	EGAARN	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCCO	in-vitro
CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCCO	ZINC000027639568	57/02/48/212570248	CMHCOGHTKXUQKW-IOIZVOMLSA-N	0	340.504	EG	3.383	0	Anodyne	ref	EGABRN	CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCCO	in-vitro
CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCCO	ZINC000027639571	15/87/78/202158778	CMHCOGHTKXUQKW-XEIUJYFUSA-N	0	340.504	EG	3.383	0	Anodyne	ref	EGABRN	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCCO	in-vitro
COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2O)c1O	ZINC000029331406	18/58/87/202185887	HLNDPICGHQGWSU-UHFFFAOYSA-N	-2	330.336	EG	3.187	3	Anodyne	high	EGAAHL	COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2[O-])c1[O-]	in-vitro
COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2O)c1O	ZINC000029331406	18/58/82/202185882	HLNDPICGHQGWSU-UHFFFAOYSA-N	-1	330.336	EG	3.187	1	Anodyne	mid	EGAAMM	COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2O)c1[O-]	in-vitro
COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2O)c1O	ZINC000029331406	18/58/79/202185879	HLNDPICGHQGWSU-UHFFFAOYSA-N	0	330.336	EG	3.187	0	Anodyne	ref	EGAARN	COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2O)c1O	in-vitro
COc1ccc(-c2cc3onc(-c4ccncc4)c3c(=O)n2C)cc1	ZINC000034042470	85/95/90/277859590	PDWYBOZNEVALOV-UHFFFAOYSA-N	0	333.347	EG	3.264	0	Anodyne	ref	EGAARN	COc1ccc(-c2cc3onc(-c4ccncc4)c3c(=O)n2C)cc1	in-vitro
O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](C#CC3(O)CCCCC3)[C@H]2C1	ZINC000034189869	04/58/22/304045822	LGIPMFCHTFFLFR-PRYZLTTQSA-N	-1	346.467	EG	3.273	0	Mild	ref	EGEBRM	O=C([O-])CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](C#CC3(O)CCCCC3)[C@H]2C1	in-vitro
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCCO	ZINC000034961875	00/24/29/213002429	PZXLDAYOXMEITH-YYFRNVAQSA-N	0	342.52	EG	3.175	0	Anodyne	ref	EGAARN	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCCO	in-vitro
Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1	ZINC000035889470	31/06/82/202310682	CGWBCAQMXJFWBU-UHFFFAOYSA-N	0	345.38	EG	3.044	2	Bother	low	EGBALN	Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1	in-vivo
Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1	ZINC000035889470	31/06/78/202310678	CGWBCAQMXJFWBU-UHFFFAOYSA-N	-1	345.38	EG	3.044	0	Bother	ref	EGBARM	Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])c1	in-vivo
CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1	ZINC000036380977	09/22/07/213092207	QDBVSOZTVKXUES-UHFFFAOYSA-N	1	349.434	EG	3.289	0	Anodyne	ref	EGAARO	C[NH+](C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1	in-vitro
CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	ZINC000038146043	98/24/16/519982416	YQFJJDSGBAAUPW-INIZCTEOSA-N	0	325.449	EG	3.298	0	Mild	ref	EGEARN	CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	in-vitro
O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1	ZINC000039347084	33/80/87/296338087	ZRKDDZBVSZLOFS-UHFFFAOYSA-N	0	333.16	EG	3.378	0	Anodyne	ref	EGAARN	O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1	in-vitro
O=C(O)c1ccc(CO/N=N\OCc2ccc(C(=O)O)cc2)cc1	ZINC000045789079	18/31/22/454183122	KNKCXZHPOIMNJH-ZCXUNETKSA-N	-2	330.296	EG	3.099	0	Clean	ref	EGCBRL	O=C([O-])c1ccc(CO/N=N\OCc2ccc(C(=O)[O-])cc2)cc1	in-vitro
O=C(O)c1ccc(CO/N=N/OCc2ccc(C(=O)O)cc2)cc1	ZINC000045789082	18/27/30/454182730	KNKCXZHPOIMNJH-ISLYRVAYSA-N	-2	330.296	EG	3.099	0	Clean	ref	EGCBRL	O=C([O-])c1ccc(CO/N=N/OCc2ccc(C(=O)[O-])cc2)cc1	in-vitro
CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	ZINC000057297068	11/92/83/454119283	CMKFQVZJOWHHDV-NQZBTDCJSA-N	0	336.435	EG	3.175	1	Anodyne	mid	EGAAMN	CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	investigational biogenic
CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	ZINC000057297068	11/92/80/454119280	CMKFQVZJOWHHDV-NQZBTDCJSA-N	1	336.435	EG	3.175	1	Anodyne	mid	EGAAMO	CCC1=C[C@@H]2C[N@H+]3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	investigational biogenic
CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	ZINC000057297068	11/92/75/454119275	CMKFQVZJOWHHDV-NQZBTDCJSA-N	1	336.435	EG	3.175	0	Anodyne	ref	EGAARO	CCC1=C[C@@H]2C[N@@H+]3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	investigational biogenic
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1	ZINC000058631551	22/24/40/454222440	PDOQBOJDRPLBQU-QMMMGPOBSA-N	0	348.773	EG	3.007	0	Anodyne	ref	EGAARN	Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1	investigational
O=C(O)CCC/C=C1/C[C@@H]2[C@@H](C#CC3(O)CCCCC3)[C@H](O)C[C@H]2C1	ZINC000064858012	04/59/01/304045901	LGIPMFCHTFFLFR-LWPJEIPKSA-N	-1	346.467	EG	3.273	0	Mild	ref	EGEBRM	O=C([O-])CCC/C=C1/C[C@@H]2[C@@H](C#CC3(O)CCCCC3)[C@H](O)C[C@H]2C1	in-vitro
O=C(O)CCC/C=C1/C[C@@H]2[C@@H](C#CC3(O)CCCCC3)[C@@H](O)C[C@H]2C1	ZINC000064858015	04/58/53/304045853	LGIPMFCHTFFLFR-PCLKITIKSA-N	-1	346.467	EG	3.273	0	Mild	ref	EGEBRM	O=C([O-])CCC/C=C1/C[C@@H]2[C@@H](C#CC3(O)CCCCC3)[C@@H](O)C[C@H]2C1	in-vitro
O=C(O)CCC/C=C1\C[C@H]2C[C@H](O)[C@H](C#CC3(O)CCCCC3)[C@H]2C1	ZINC000064858021	04/59/53/304045953	LGIPMFCHTFFLFR-JGWFDFFLSA-N	-1	346.467	EG	3.273	0	Mild	ref	EGEBRM	O=C([O-])CCC/C=C1\C[C@H]2C[C@H](O)[C@H](C#CC3(O)CCCCC3)[C@H]2C1	in-vitro
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21	ZINC000068248381	01/07/66/454010766	MOMCHYGXXYBDCD-UHFFFAOYSA-N	0	347.39	EG	3.186	2	Anodyne	low	EGAALN	CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21	in-vitro
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21	ZINC000068248381	01/07/64/454010764	MOMCHYGXXYBDCD-UHFFFAOYSA-N	-1	347.39	EG	3.186	0	Anodyne	ref	EGAARM	CCn1cc(C(=O)[O-])c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21	in-vitro
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1	ZINC000072317687	20/04/59/203200459	GDVRVPIXWXOKQO-UHFFFAOYSA-N	0	326.381	EG	3.232	0	Anodyne	ref	EGAARN	O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1	in-vitro
Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1	ZINC000095000617	27/18/73/218271873	DGPGXHRHNRYVDH-UHFFFAOYSA-N	1	337.423	EG	3.045	2	Anodyne	low	EGAALO	Cc1cc(OCC[NH+]2CCOCC2)nn1-c1ccc2ccccc2c1	in-vitro
Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1	ZINC000095000617	27/18/68/218271868	DGPGXHRHNRYVDH-UHFFFAOYSA-N	0	337.423	EG	3.045	0	Anodyne	ref	EGAARN	Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1	in-vitro
N#Cc1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F	ZINC000095830588	92/34/52/294923452	OPSIVAKKLQRWKC-VXGBXAGGSA-N	0	338.251	EG	3.469	0	Mild	ref	EGEBRN	N#Cc1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F	in-vitro
CCCCCn1cc(C(=O)N[C@@H](C(N)=O)C(C)(C)C)c2ccccc21	ZINC000096024521	26/35/69/454263569	IXUYMXAKKYWKRG-KRWDZBQOSA-N	0	343.471	EG	3.461	0	Anodyne	ref	EGABRN	CCCCCn1cc(C(=O)N[C@@H](C(N)=O)C(C)(C)C)c2ccccc21	in-vitro
CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21	ZINC000096024523	26/31/22/454263122	IXUYMXAKKYWKRG-QGZVFWFLSA-N	0	343.471	EG	3.461	0	Anodyne	ref	EGABRN	CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21	in-vitro
CCCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)c2ccccc21	ZINC000096032862	26/48/69/454264869	KTTMFFHXDMTTOB-INIZCTEOSA-N	0	345.443	EG	3.154	0	Anodyne	ref	EGABRN	CCCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)c2ccccc21	in-vitro
CCCCCn1nc(C(=O)N[C@@H](CCCC)C(N)=O)c2ccccc21	ZINC000097758837	44/61/57/454446157	BIAATZFCIKCULE-HNNXBMFYSA-N	0	344.459	EG	3.0	0	Anodyne	ref	EGABRN	CCCCCn1nc(C(=O)N[C@@H](CCCC)C(N)=O)c2ccccc21	in-vitro
C[C@H](OC(=O)NCCc1ccc(O)c(O)c1)c1ccccc1[N+](=O)[O-]	ZINC000098052565	07/38/85/219073885	PDNNZLULXSQJGZ-NSHDSACASA-N	0	346.339	EG	3.036	0	Clean	ref	EGCBRN	C[C@H](OC(=O)NCCc1ccc(O)c(O)c1)c1ccccc1[N+](=O)[O-]	in-vitro
C[C@@H](OC(=O)NCCc1ccc(O)c(O)c1)c1ccccc1[N+](=O)[O-]	ZINC000098052566	07/32/71/219073271	PDNNZLULXSQJGZ-LLVKDONJSA-N	0	346.339	EG	3.036	0	Clean	ref	EGCBRN	C[C@@H](OC(=O)NCCc1ccc(O)c(O)c1)c1ccccc1[N+](=O)[O-]	in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	ZINC000100038546	94/14/36/264941436	KVJXBPDAXMEYOA-CXANFOAXSA-N	0	329.44	EG	3.467	0	Reactive	ref	EGGARN	C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	world
CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F	ZINC000103260600	27/83/73/219278373	ZPPUMAMZIMPJGP-UHFFFAOYSA-N	0	339.325	EG	3.044	0	Mild	ref	EGEARN	CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F	in-vitro
CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1	ZINC000118239825	10/12/90/455101290	MPZXLTZVPUSTFY-SOFYXZRVSA-N	1	348.468	EG	3.336	1	Anodyne	mid	EGAAMO	CCCCOc1ccc(CCC=C2SC(=O)N(CC[NH3+])C2=O)cc1	in-vitro
CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1	ZINC000118239825	10/12/88/455101288	MPZXLTZVPUSTFY-SOFYXZRVSA-N	1	348.468	EG	3.336	0	Anodyne	ref	EGAARO	CCCCOc1ccc(CC=CC2SC(=O)N(CC[NH3+])C2=O)cc1	in-vitro
Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1	ZINC000197195134	23/49/61/547234961	FMYGNANMYYHBSU-UHFFFAOYSA-N	0	345.402	EG	3.07	0	Mild	ref	EGEARN	Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1	in-vitro
COc1ccccc1CNCCc1cc(OC)c(OC)c(OC)c1	ZINC000200457543	13/28/67/564132867	USPSMWCGHVXKMN-UHFFFAOYSA-N	0	331.412	EG	3.053	3	Anodyne	high	EGABHN	COc1ccccc1CNCCc1cc(OC)c(OC)c(OC)c1	in-vitro
COc1ccccc1CNCCc1cc(OC)c(OC)c(OC)c1	ZINC000200457543	13/28/66/564132866	USPSMWCGHVXKMN-UHFFFAOYSA-N	1	331.412	EG	3.053	0	Anodyne	ref	EGABRO	COc1ccccc1C[NH2+]CCc1cc(OC)c(OC)c(OC)c1	in-vitro
C[C@H](CS(C)(=O)=O)n1ccc2c(C(F)(F)F)c(C#N)ccc21	ZINC000208146348	01/92/40/456019240	SKDVMPZQJMZEAC-SECBINFHSA-N	0	330.331	EG	3.137	0	Mild	ref	EGEARN	C[C@H](CS(C)(=O)=O)n1ccc2c(C(F)(F)F)c(C#N)ccc21	in-vitro
O=C(O)c1ccc(CON=NOCc2ccc(C(=O)O)cc2)cc1	ZINC000256271580	88/07/50/455880750	KNKCXZHPOIMNJH-UHFFFAOYSA-N	-2	330.296	EG	3.099	0	Anodyne	ref	EGAARL	O=C([O-])c1ccc(CON=NOCc2ccc(C(=O)[O-])cc2)cc1	in-vitro
CC(C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(N)=O	ZINC000299817142	78/29/70/456782970	GQYZBLMAONPUNX-KRWDZBQOSA-N	0	347.434	EG	3.021	0	Anodyne	ref	EGABRN	CC(C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(N)=O	in-vitro
CC(C)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(=O)O	ZINC000575415273	97/21/49/459972149	FGTPKIQXNMGJLF-HNNXBMFYSA-N	-1	349.406	EG	3.015	0	Anodyne	ref	EGABRM	CC(C)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(=O)[O-]	in-vitro
CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12	ZINC000585672941	06/70/70/564067070	RPBMXJHQYJLPDN-UHFFFAOYSA-N	0	333.391	EG	3.405	0	Anodyne	ref	EGAARN	CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12	in-vitro